diff --git a/QA/tests/qmd_dft_h2o_berendsen_props/qmd_dft_h2o_berendsen_props.nw b/QA/tests/qmd_dft_h2o_berendsen_props/qmd_dft_h2o_berendsen_props.nw new file mode 100644 index 0000000000..ac4a79ba75 --- /dev/null +++ b/QA/tests/qmd_dft_h2o_berendsen_props/qmd_dft_h2o_berendsen_props.nw @@ -0,0 +1,44 @@ +# +# water - S0 HF/6-31G* geometry +# ground state HF/6-31G* MD +# time step = 10 a.u. +# number of steps = 200 +# Berendsen thermostat, default tau +# 200 K +# translations and rotations every 10 steps +# random seed set to 12345 +# +start qmd_dft_h2o_berendsen_props +echo + +print low +geometry noautosym noautoz + O 0.00000000 -0.01681748 0.11334792 + H 0.00000000 0.81325914 -0.34310308 + H 0.00000000 -0.67863597 -0.56441201 +end + +basis + * library 6-31G* +end + +dft + xc hfexch 1.0 +end + +qmd + nstep_nucl 200 + dt_nucl 10.d0 + targ_temp 200.d0 + com_step 10 + rand_seed 12345 + thermostat berendsen + property 5 +end + +property + dipole + shielding 1 1 +end + +task dft qmd diff --git a/QA/tests/qmd_dft_h2o_berendsen_props/qmd_dft_h2o_berendsen_props.out b/QA/tests/qmd_dft_h2o_berendsen_props/qmd_dft_h2o_berendsen_props.out new file mode 100644 index 0000000000..9d0600ecb8 --- /dev/null +++ b/QA/tests/qmd_dft_h2o_berendsen_props/qmd_dft_h2o_berendsen_props.out @@ -0,0 +1,13074 @@ + argument 1 = qmd_dft_h2o_berendsen_props.nw + + + +============================== echo of input deck ============================== +# +# water - S0 HF/6-31G* geometry +# ground state HF/6-31G* MD +# time step = 10 a.u. +# number of steps = 200 +# Berendsen thermostat, default tau +# 200 K +# translations and rotations every 10 steps +# random seed set to 12345 +# +start qmd_dft_h2o_berendsen_props +echo + +print low +geometry noautosym noautoz + O 0.00000000 -0.01681748 0.11334792 + H 0.00000000 0.81325914 -0.34310308 + H 0.00000000 -0.67863597 -0.56441201 +end + +basis + * library 6-31G* +end + +dft + xc hfexch 1.0 +end + +qmd + nstep_nucl 200 + dt_nucl 10.d0 + targ_temp 200.d0 + com_step 10 + rand_seed 12345 + thermostat berendsen + property 5 +end + +property + dipole + shielding 1 1 +end + +task dft qmd +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.6 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2015 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = kohn + program = ../../../bin/LINUX64/nwchem + date = Tue Sep 13 17:09:24 2016 + + compiled = Tue_Sep_13_16:52:02_2016 + source = /home/niri/nwchem/nwchem-trunk + nwchem branch = Development + nwchem revision = 28536 + ga revision = 10719 + input = qmd_dft_h2o_berendsen_props.nw + prefix = qmd_dft_h2o_berendsen_props. + data base = ./qmd_dft_h2o_berendsen_props.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107196 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 -0.01682581 0.11342109 + 2 H 1.0000 0.00000000 0.81325081 -0.34302991 + 3 H 1.0000 0.00000000 -0.67864430 -0.56433884 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.2887672039 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + XYZ format geometry + ------------------- + 3 + geometry + O 0.00000000 -0.01682581 0.11342109 + H 0.00000000 0.81325081 -0.34302991 + H 0.00000000 -0.67864430 -0.56433884 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.79013 | 0.94730 + 3 H | 1 O | 1.79012 | 0.94729 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 105.51 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-31G* on all atoms + + + calling qmd_driver + + + NWChem QMD Module + ----------------- + + + + + QMD Run Parameters + ------------------ + + + No. of nuclear steps: 200 + Nuclear time step: 10.00 + Target temp. (K): 200.00 + Thermostat: berendsen + Tau: 1000.00 + Random seed: -12345 + Nuclear integrator: velocity-verlet + no velocities found in input + Current temp. (K): 119.88 + + NWChem DFT Module + ----------------- + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.48467170E+03 0.001831 + 1 S 8.25234950E+02 0.013950 + 1 S 1.88046960E+02 0.068445 + 1 S 5.29645000E+01 0.232714 + 1 S 1.68975700E+01 0.470193 + 1 S 5.79963530E+00 0.358521 + + 2 S 1.55396160E+01 -0.110778 + 2 S 3.59993360E+00 -0.148026 + 2 S 1.01376180E+00 1.130767 + + 3 P 1.55396160E+01 0.070874 + 3 P 3.59993360E+00 0.339753 + 3 P 1.01376180E+00 0.727159 + + 4 S 2.70005800E-01 1.000000 + + 5 P 2.70005800E-01 1.000000 + + 6 D 8.00000000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + + Caching 1-el integrals + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + Resetting Diis + + + Total DFT energy = -76.010746503148 + One electron energy = -123.224464383046 + Coulomb energy = 46.889099463304 + Exchange-Corr. energy = -8.964148787331 + Nuclear repulsion energy = 9.288767203925 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031796 0.214335 -0.000000 0.000003 -0.000061 + 2 H 0.000000 1.536821 -0.648233 0.000000 -0.000004 0.000028 + 3 H 0.000000 -1.282452 -1.066446 -0.000000 0.000002 0.000033 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 + Resetting Diis + + + Total DFT energy = -76.010739269346 + One electron energy = -123.242921229171 + Coulomb energy = 46.897632068086 + Exchange-Corr. energy = -8.965279644773 + Nuclear repulsion energy = 9.299829536512 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031716 0.214672 -0.000000 0.001451 -0.000440 + 2 H -0.000000 1.531437 -0.650832 0.000000 -0.002291 0.000517 + 3 H -0.000000 -1.278337 -1.069205 0.000000 0.000841 -0.000078 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 0.241888 + Kin. energy (a.u.): 1 0.000566 + Pot. energy (a.u.): 1 -76.010739 + Tot. energy (a.u.): 1 -76.010173 + Target temp. (K) : 1 200.00 + Current temp. (K) : 1 119.17 + Dipole (a.u.) : 1 1.636770E-16 1.267321E-01 -8.575986E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 + Resetting Diis + + + Total DFT energy = -76.010717822864 + One electron energy = -123.260527403802 + Coulomb energy = 46.905669304572 + Exchange-Corr. energy = -8.966347136204 + Nuclear repulsion energy = 9.310487412569 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031641 0.215013 0.000000 0.002857 -0.000791 + 2 H -0.000000 1.526159 -0.653469 -0.000000 -0.004525 0.000988 + 3 H -0.000000 -1.274253 -1.071970 -0.000000 0.001668 -0.000198 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 0.483777 + Kin. energy (a.u.): 2 0.000549 + Pot. energy (a.u.): 2 -76.010718 + Tot. energy (a.u.): 2 -76.010169 + Target temp. (K) : 2 200.00 + Current temp. (K) : 2 115.51 + Dipole (a.u.) : 2 -5.873374E-16 1.265761E-01 -8.595486E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 0.3 + Time prior to 1st pass: 0.3 + Resetting Diis + + + Total DFT energy = -76.010683954997 + One electron energy = -123.276720323258 + Coulomb energy = 46.913014354370 + Exchange-Corr. energy = -8.967324742772 + Nuclear repulsion energy = 9.320346756662 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031575 0.215357 0.000000 0.004167 -0.001073 + 2 H -0.000000 1.521109 -0.656169 -0.000000 -0.006635 0.001408 + 3 H -0.000000 -1.270246 -1.074735 -0.000000 0.002467 -0.000335 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 0.725665 + Kin. energy (a.u.): 3 0.000519 + Pot. energy (a.u.): 3 -76.010684 + Tot. energy (a.u.): 3 -76.010165 + Target temp. (K) : 3 200.00 + Current temp. (K) : 3 109.30 + Dipole (a.u.) : 3 -3.497239E-17 1.264568E-01 -8.614971E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 0.4 + Time prior to 1st pass: 0.4 + Resetting Diis + + + Total DFT energy = -76.010640539166 + One electron energy = -123.290037553353 + Coulomb energy = 46.918422217233 + Exchange-Corr. energy = -8.968061272919 + Nuclear repulsion energy = 9.329036069872 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031524 0.215707 -0.000000 0.005331 -0.001239 + 2 H -0.000000 1.516400 -0.658958 0.000000 -0.008553 0.001742 + 3 H -0.000000 -1.266356 -1.077492 -0.000000 0.003223 -0.000502 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 0.967554 + Kin. energy (a.u.): 4 0.000481 + Pot. energy (a.u.): 4 -76.010641 + Tot. energy (a.u.): 4 -76.010160 + Target temp. (K) : 4 200.00 + Current temp. (K) : 4 101.16 + Dipole (a.u.) : 4 -3.290267E-16 1.263363E-01 -8.634635E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 0.5 + Time prior to 1st pass: 0.5 + Resetting Diis + + + Total DFT energy = -76.010591225011 + One electron energy = -123.301757274752 + Coulomb energy = 46.923716742134 + Exchange-Corr. energy = -8.968771732341 + Nuclear repulsion energy = 9.336221039947 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031490 0.216062 0.000000 0.006276 -0.001265 + 2 H -0.000000 1.512134 -0.661855 0.000000 -0.010200 0.001956 + 3 H 0.000000 -1.262624 -1.080236 -0.000000 0.003924 -0.000691 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 1.209442 + Kin. energy (a.u.): 5 0.000436 + Pot. energy (a.u.): 5 -76.010591 + Tot. energy (a.u.): 5 -76.010155 + Target temp. (K) : 5 200.00 + Current temp. (K) : 5 91.86 + Dipole (a.u.) : 5 -2.329694E-17 1.263414E-01 -8.654042E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 0.6 + Time prior to 1st pass: 0.6 + Resetting Diis + + + Total DFT energy = -76.010591233928 + One electron energy = -123.302145026332 + Coulomb energy = 46.924158607586 + Exchange-Corr. energy = -8.968825855129 + Nuclear repulsion energy = 9.336221039947 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = -0.0002410 Z = -0.0013594 + + Dipole moment 0.8745596456 A.U. + DMX -0.0000000000 DMXEFC 0.0000000000 + DMY 0.1263903810 DMYEFC 0.0000000000 + DMZ -0.8653785561 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8745596456 A.U. + + Dipole moment 2.2229256923 Debye(s) + DMX -0.0000000000 DMXEFC 0.0000000000 + DMY 0.3212547328 DMYEFC 0.0000000000 + DMZ -2.1995895140 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.2229256923 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 3.5918766851922719E-005 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 380.0600 -0.0000 -0.0000 + -0.0000 401.3338 1.2153 + -0.0000 1.2153 393.3329 + + Paramagnetic + -64.7806 -0.0000 -0.0000 + -0.0000 -36.7710 5.5947 + -0.0000 5.5947 -63.1339 + + Total Shielding Tensor + 315.2794 -0.0000 -0.0000 + -0.0000 364.5627 6.8101 + -0.0000 6.8101 330.1990 + + isotropic = 336.6804 + anisotropy = 43.7741 + + Principal Components and Axis System + 1 2 3 + 365.8631 328.8987 315.2794 + + 1 0.0000 0.0000 1.0000 + 2 0.9823 -0.1876 0.0000 + 3 0.1876 0.9823 0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 0.8 + Time prior to 1st pass: 0.8 + Resetting Diis + + + Total DFT energy = -76.010539875231 + One electron energy = -123.310308436682 + Coulomb energy = 46.927430256095 + Exchange-Corr. energy = -8.969279561045 + Nuclear repulsion energy = 9.341617866400 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031478 0.216424 0.000000 0.006966 -0.001114 + 2 H -0.000000 1.508400 -0.664876 -0.000000 -0.011523 0.002024 + 3 H 0.000000 -1.259083 -1.082958 -0.000000 0.004557 -0.000911 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 1.451331 + Kin. energy (a.u.): 6 0.000391 + Pot. energy (a.u.): 6 -76.010540 + Tot. energy (a.u.): 6 -76.010149 + Target temp. (K) : 6 200.00 + Current temp. (K) : 6 82.22 + Dipole (a.u.) : 6 -1.090536E-16 1.264289E-01 -8.673259E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 0.8 + Time prior to 1st pass: 0.8 + Resetting Diis + + + Total DFT energy = -76.010490139891 + One electron energy = -123.315440911387 + Coulomb energy = 46.929524827407 + Exchange-Corr. energy = -8.969578430603 + Nuclear repulsion energy = 9.345004374692 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031490 0.216792 0.000000 0.007367 -0.000761 + 2 H -0.000000 1.505268 -0.668029 0.000000 -0.012480 0.001925 + 3 H 0.000000 -1.255766 -1.085650 -0.000000 0.005113 -0.001164 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 1.693219 + Kin. energy (a.u.): 7 0.000347 + Pot. energy (a.u.): 7 -76.010490 + Tot. energy (a.u.): 7 -76.010143 + Target temp. (K) : 7 200.00 + Current temp. (K) : 7 73.01 + Dipole (a.u.) : 7 -5.910000E-16 1.265923E-01 -8.692123E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 0.9 + Time prior to 1st pass: 0.9 + Resetting Diis + + + Total DFT energy = -76.010444985883 + One electron energy = -123.316772377772 + Coulomb energy = 46.929735492182 + Exchange-Corr. energy = -8.969636196115 + Nuclear repulsion energy = 9.346228095822 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031527 0.217166 0.000000 0.007455 -0.000182 + 2 H -0.000000 1.502791 -0.671315 -0.000000 -0.013037 0.001640 + 3 H 0.000000 -1.252699 -1.088302 -0.000000 0.005582 -0.001458 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 1.935107 + Kin. energy (a.u.): 8 0.000308 + Pot. energy (a.u.): 8 -76.010445 + Tot. energy (a.u.): 8 -76.010137 + Target temp. (K) : 8 200.00 + Current temp. (K) : 8 64.85 + Dipole (a.u.) : 8 -3.042732E-16 1.268256E-01 -8.710720E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 1.0 + Time prior to 1st pass: 1.0 + Resetting Diis + + + Total DFT energy = -76.010406355510 + One electron energy = -123.314188114309 + Coulomb energy = 46.928015301424 + Exchange-Corr. energy = -8.969446611853 + Nuclear repulsion energy = 9.345213069227 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.031590 0.217545 0.000000 0.007219 0.000634 + 2 H -0.000000 1.501002 -0.674726 0.000000 -0.013178 0.001159 + 3 H 0.000000 -1.249905 -1.090902 -0.000000 0.005959 -0.001793 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 2.176996 + Kin. energy (a.u.): 9 0.000276 + Pot. energy (a.u.): 9 -76.010406 + Tot. energy (a.u.): 9 -76.010130 + Target temp. (K) : 9 200.00 + Current temp. (K) : 9 58.11 + Dipole (a.u.) : 9 -3.835385E-17 1.271466E-01 -8.729215E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 1.1 + Time prior to 1st pass: 1.1 + Resetting Diis + + + Total DFT energy = -76.010374994660 + One electron energy = -123.307082457822 + Coulomb energy = 46.923675853563 + Exchange-Corr. energy = -8.968931230975 + Nuclear repulsion energy = 9.341962840574 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.031679 0.217926 0.000000 0.006668 0.001659 + 2 H -0.000000 1.499912 -0.678242 0.000000 -0.012911 0.000498 + 3 H 0.000000 -1.247404 -1.093436 -0.000000 0.006243 -0.002156 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 2.418884 + Kin. energy (a.u.): 10 0.000252 + Pot. energy (a.u.): 10 -76.010375 + Tot. energy (a.u.): 10 -76.010123 + Target temp. (K) : 10 200.00 + Current temp. (K) : 10 52.95 + Dipole (a.u.) : 10 -2.348309E-16 1.275290E-01 -8.746876E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 1.2 + Time prior to 1st pass: 1.2 + Resetting Diis + + + Total DFT energy = -76.010374997098 + One electron energy = -123.307224554518 + Coulomb energy = 46.923840341947 + Exchange-Corr. energy = -8.968953625101 + Nuclear repulsion energy = 9.341962840574 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = 0.0000000 Y = -0.0000923 Z = -0.0028268 + + Dipole moment 0.8839239828 A.U. + DMX -0.0000000000 DMXEFC 0.0000000000 + DMY 0.1275238417 DMYEFC 0.0000000000 + DMZ -0.8746766701 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8839239828 A.U. + + Dipole moment 2.2467276433 Debye(s) + DMX -0.0000000000 DMXEFC 0.0000000000 + DMY 0.3241357243 DMYEFC 0.0000000000 + DMZ -2.2232231412 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.2467276433 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 4.4053582787432425E-006 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 379.8288 -0.0000 0.0000 + -0.0000 401.1165 1.1803 + 0.0000 1.1803 393.3444 + + Paramagnetic + -62.7762 0.0000 -0.0000 + 0.0000 -36.6717 5.9817 + -0.0000 5.9817 -63.9529 + + Total Shielding Tensor + 317.0527 0.0000 -0.0000 + 0.0000 364.4448 7.1621 + -0.0000 7.1621 329.3915 + + isotropic = 336.9630 + anisotropy = 43.3330 + + Principal Components and Axis System + 1 2 3 + 365.8517 327.9846 317.0527 + + 1 0.0000 0.0000 1.0000 + 2 0.9812 -0.1928 0.0000 + 3 0.1928 0.9812 0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 1.4 + Time prior to 1st pass: 1.4 + Resetting Diis + + + Total DFT energy = -76.010350429178 + One electron energy = -123.296729202518 + Coulomb energy = 46.918066144323 + Exchange-Corr. energy = -8.968245129523 + Nuclear repulsion energy = 9.336557758541 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.031792 0.218307 -0.000000 0.005815 0.002907 + 2 H -0.000000 1.499515 -0.681834 0.000000 -0.012243 -0.000348 + 3 H 0.000000 -1.245209 -1.095887 -0.000000 0.006429 -0.002559 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 2.660773 + Kin. energy (a.u.): 11 0.000234 + Pot. energy (a.u.): 11 -76.010350 + Tot. energy (a.u.): 11 -76.010116 + Target temp. (K) : 11 200.00 + Current temp. (K) : 11 49.25 + Dipole (a.u.) : 11 -4.704670E-17 1.279871E-01 -8.764137E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 1.4 + Time prior to 1st pass: 1.4 + Resetting Diis + + + Total DFT energy = -76.010331178349 + One electron energy = -123.282911688624 + Coulomb energy = 46.910764757614 + Exchange-Corr. energy = -8.967342257375 + Nuclear repulsion energy = 9.329158010037 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.031927 0.218684 -0.000000 0.004691 0.004344 + 2 H -0.000000 1.499783 -0.685463 0.000000 -0.011210 -0.001353 + 3 H 0.000000 -1.243333 -1.098236 -0.000000 0.006519 -0.002990 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 2.902661 + Kin. energy (a.u.): 12 0.000222 + Pot. energy (a.u.): 12 -76.010331 + Tot. energy (a.u.): 12 -76.010109 + Target temp. (K) : 12 200.00 + Current temp. (K) : 12 46.69 + Dipole (a.u.) : 12 5.708136E-16 1.285049E-01 -8.780651E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 1.5 + Time prior to 1st pass: 1.5 + Resetting Diis + + + Total DFT energy = -76.010315067965 + One electron energy = -123.266059443931 + Coulomb energy = 46.901998265383 + Exchange-Corr. energy = -8.966251419125 + Nuclear repulsion energy = 9.319997529709 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.032081 0.219052 0.000000 0.003341 0.005934 + 2 H -0.000000 1.500671 -0.689078 0.000000 -0.009858 -0.002489 + 3 H 0.000000 -1.241784 -1.100460 -0.000000 0.006517 -0.003445 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 3.144550 + Kin. energy (a.u.): 13 0.000213 + Pot. energy (a.u.): 13 -76.010315 + Tot. energy (a.u.): 13 -76.010102 + Target temp. (K) : 13 200.00 + Current temp. (K) : 13 44.81 + Dipole (a.u.) : 13 2.091075E-16 1.290691E-01 -8.796237E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 1.6 + Time prior to 1st pass: 1.6 + Resetting Diis + + + Total DFT energy = -76.010299669284 + One electron energy = -123.246701226425 + Coulomb energy = 46.892032811899 + Exchange-Corr. energy = -8.965006399884 + Nuclear repulsion energy = 9.309375145126 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.032249 0.219405 -0.000000 0.001815 0.007636 + 2 H -0.000000 1.502116 -0.692619 0.000000 -0.008244 -0.003721 + 3 H 0.000000 -1.240566 -1.102534 -0.000000 0.006428 -0.003914 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 3.386438 + Kin. energy (a.u.): 14 0.000205 + Pot. energy (a.u.): 14 -76.010300 + Tot. energy (a.u.): 14 -76.010095 + Target temp. (K) : 14 200.00 + Current temp. (K) : 14 43.11 + Dipole (a.u.) : 14 7.056582E-16 1.296642E-01 -8.810703E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 1.7 + Time prior to 1st pass: 1.7 + Resetting Diis + + + Total DFT energy = -76.010282773319 + One electron energy = -123.225598548082 + Coulomb energy = 46.881345167491 + Exchange-Corr. energy = -8.963670557125 + Nuclear repulsion energy = 9.297641164397 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.032426 0.219739 0.000000 0.000174 0.009397 + 2 H -0.000000 1.504040 -0.696021 0.000000 -0.006435 -0.005008 + 3 H 0.000000 -1.239678 -1.104430 -0.000000 0.006260 -0.004388 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 3.628326 + Kin. energy (a.u.): 15 0.000195 + Pot. energy (a.u.): 15 -76.010283 + Tot. energy (a.u.): 15 -76.010087 + Target temp. (K) : 15 200.00 + Current temp. (K) : 15 41.12 + Dipole (a.u.) : 15 -5.274839E-16 1.302569E-01 -8.823707E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 1.8 + Time prior to 1st pass: 1.8 + Resetting Diis + + + Total DFT energy = -76.010282773498 + One electron energy = -123.225595739014 + Coulomb energy = 46.881342906344 + Exchange-Corr. energy = -8.963671105225 + Nuclear repulsion energy = 9.297641164397 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = 0.0000000 Y = 0.0004956 Z = -0.0042537 + + Dipole moment 0.8919329294 A.U. + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.1302569773 DMYEFC 0.0000000000 + DMZ -0.8823703703 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8919329294 A.U. + + Dipole moment 2.2670845089 Debye(s) + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.3310827146 DMYEFC 0.0000000000 + DMZ -2.2427787244 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.2670845089 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 1.0032061465419857E-006 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 379.5679 -0.0000 0.0000 + -0.0000 400.8694 1.1473 + 0.0000 1.1473 393.3011 + + Paramagnetic + -63.5960 0.0000 -0.0000 + 0.0000 -38.4933 4.8332 + -0.0000 4.8332 -67.4544 + + Total Shielding Tensor + 315.9719 0.0000 -0.0000 + 0.0000 362.3761 5.9805 + -0.0000 5.9805 325.8467 + + isotropic = 334.7316 + anisotropy = 42.8981 + + Principal Components and Axis System + 1 2 3 + 363.3303 324.8925 315.9719 + + 1 0.0000 0.0000 1.0000 + 2 0.9875 -0.1576 0.0000 + 3 0.1576 0.9875 0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 2.0 + Time prior to 1st pass: 2.0 + Resetting Diis + + + Total DFT energy = -76.010262779565 + One electron energy = -123.203149783712 + Coulomb energy = 46.869946482641 + Exchange-Corr. energy = -8.962239640877 + Nuclear repulsion energy = 9.285180162382 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.032607 0.220047 -0.000000 -0.001528 0.011171 + 2 H -0.000000 1.506356 -0.699215 0.000000 -0.004495 -0.006314 + 3 H 0.000000 -1.239117 -1.106123 -0.000000 0.006023 -0.004857 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 3.870215 + Kin. energy (a.u.): 16 0.000183 + Pot. energy (a.u.): 16 -76.010263 + Tot. energy (a.u.): 16 -76.010080 + Target temp. (K) : 16 200.00 + Current temp. (K) : 16 38.51 + Dipole (a.u.) : 16 1.580716E-15 1.308608E-01 -8.835336E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 2.1 + Time prior to 1st pass: 2.1 + Resetting Diis + + + Total DFT energy = -76.010239040092 + One electron energy = -123.180205773808 + Coulomb energy = 46.858355112676 + Exchange-Corr. energy = -8.960782093030 + Nuclear repulsion energy = 9.272393714070 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.032787 0.220323 0.000000 -0.003231 0.012904 + 2 H -0.000000 1.508968 -0.702129 0.000000 -0.002496 -0.007594 + 3 H 0.000000 -1.238875 -1.107584 -0.000000 0.005728 -0.005310 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 4.112103 + Kin. energy (a.u.): 17 0.000167 + Pot. energy (a.u.): 17 -76.010239 + Tot. energy (a.u.): 17 -76.010072 + Target temp. (K) : 17 200.00 + Current temp. (K) : 17 35.16 + Dipole (a.u.) : 17 -8.155791E-16 1.314438E-01 -8.845257E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 2.1 + Time prior to 1st pass: 2.1 + Resetting Diis + + + Total DFT energy = -76.010211970508 + One electron energy = -123.157347700461 + Coulomb energy = 46.846774524222 + Exchange-Corr. energy = -8.959321006019 + Nuclear repulsion energy = 9.259682211750 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.032960 0.220560 -0.000000 -0.004883 0.014549 + 2 H -0.000000 1.511780 -0.704694 0.000000 -0.000501 -0.008813 + 3 H 0.000000 -1.238943 -1.108788 -0.000000 0.005384 -0.005736 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 4.353992 + Kin. energy (a.u.): 18 0.000148 + Pot. energy (a.u.): 18 -76.010212 + Tot. energy (a.u.): 18 -76.010064 + Target temp. (K) : 18 200.00 + Current temp. (K) : 18 31.17 + Dipole (a.u.) : 18 -9.104235E-17 1.320072E-01 -8.853429E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 2.2 + Time prior to 1st pass: 2.2 + Resetting Diis + + + Total DFT energy = -76.010183065270 + One electron energy = -123.135529612769 + Coulomb energy = 46.835861851237 + Exchange-Corr. energy = -8.957944940567 + Nuclear repulsion energy = 9.247429636828 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.033120 0.220754 -0.000000 -0.006430 0.016052 + 2 H -0.000000 1.514696 -0.706843 0.000000 0.001426 -0.009929 + 3 H 0.000000 -1.239310 -1.109708 -0.000000 0.005004 -0.006124 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 4.595880 + Kin. energy (a.u.): 19 0.000127 + Pot. energy (a.u.): 19 -76.010183 + Tot. energy (a.u.): 19 -76.010056 + Target temp. (K) : 19 200.00 + Current temp. (K) : 19 26.83 + Dipole (a.u.) : 19 4.299700E-16 1.325000E-01 -8.859400E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 2.3 + Time prior to 1st pass: 2.3 + Resetting Diis + + + Total DFT energy = -76.010154693774 + One electron energy = -123.115252211990 + Coulomb energy = 46.825778149565 + Exchange-Corr. energy = -8.956671441407 + Nuclear repulsion energy = 9.235990810058 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.033264 0.220898 -0.000000 -0.007832 0.017375 + 2 H -0.000000 1.517630 -0.708514 0.000000 0.003235 -0.010913 + 3 H 0.000000 -1.239966 -1.110320 -0.000000 0.004597 -0.006462 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 4.837769 + Kin. energy (a.u.): 20 0.000108 + Pot. energy (a.u.): 20 -76.010155 + Tot. energy (a.u.): 20 -76.010047 + Target temp. (K) : 20 200.00 + Current temp. (K) : 20 22.67 + Dipole (a.u.) : 20 6.237612E-17 1.329265E-01 -8.863153E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 2.4 + Time prior to 1st pass: 2.4 + Resetting Diis + + + Total DFT energy = -76.010154698712 + One electron energy = -123.115359840845 + Coulomb energy = 46.825904354137 + Exchange-Corr. energy = -8.956690022061 + Nuclear repulsion energy = 9.235990810058 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = 0.0000000 Y = 0.0011552 Z = -0.0051653 + + Dipole moment 0.8962158049 A.U. + DMX -0.0000000000 DMXEFC 0.0000000000 + DMY 0.1329123547 DMYEFC 0.0000000000 + DMZ -0.8863052944 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8962158049 A.U. + + Dipole moment 2.2779705748 Debye(s) + DMX -0.0000000000 DMXEFC 0.0000000000 + DMY 0.3378320616 DMYEFC 0.0000000000 + DMZ -2.2527803794 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.2779705748 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 5.1368596555788163E-006 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 379.3756 -0.0000 -0.0000 + -0.0000 400.6902 1.1258 + -0.0000 1.1258 393.2336 + + Paramagnetic + -66.1749 -0.0000 0.0000 + -0.0000 -41.0661 3.0261 + 0.0000 3.0261 -71.6822 + + Total Shielding Tensor + 313.2007 -0.0000 0.0000 + -0.0000 359.6241 4.1519 + 0.0000 4.1519 321.5514 + + isotropic = 331.4587 + anisotropy = 42.9193 + + Principal Components and Axis System + 1 2 3 + 360.0716 321.1039 313.2007 + + 1 0.0000 0.0000 1.0000 + 2 0.9942 -0.1072 0.0000 + 3 0.1072 0.9942 0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 2.6 + Time prior to 1st pass: 2.6 + Resetting Diis + + + Total DFT energy = -76.010129888303 + One electron energy = -123.097093759033 + Coulomb energy = 46.816813006254 + Exchange-Corr. energy = -8.955536921929 + Nuclear repulsion energy = 9.225687786405 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.033386 0.220986 0.000000 -0.009054 0.018480 + 2 H -0.000000 1.520502 -0.709646 0.000000 0.004880 -0.011739 + 3 H 0.000000 -1.240904 -1.110597 -0.000000 0.004174 -0.006741 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 5.079657 + Kin. energy (a.u.): 21 0.000092 + Pot. energy (a.u.): 21 -76.010130 + Tot. energy (a.u.): 21 -76.010038 + Target temp. (K) : 21 200.00 + Current temp. (K) : 21 19.29 + Dipole (a.u.) : 21 2.034072E-16 1.332748E-01 -8.864528E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 2.7 + Time prior to 1st pass: 2.7 + Resetting Diis + + + Total DFT energy = -76.010112088199 + One electron energy = -123.081591464288 + Coulomb energy = 46.809234405575 + Exchange-Corr. energy = -8.954574877538 + Nuclear repulsion energy = 9.216819848052 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.033482 0.221014 -0.000000 -0.010064 0.019332 + 2 H -0.000000 1.523239 -0.710177 0.000000 0.006322 -0.012381 + 3 H 0.000000 -1.242119 -1.110512 -0.000000 0.003743 -0.006952 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 5.321546 + Kin. energy (a.u.): 22 0.000083 + Pot. energy (a.u.): 22 -76.010112 + Tot. energy (a.u.): 22 -76.010029 + Target temp. (K) : 22 200.00 + Current temp. (K) : 22 17.41 + Dipole (a.u.) : 22 7.802554E-16 1.335335E-01 -8.863350E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 2.8 + Time prior to 1st pass: 2.8 + Resetting Diis + + + Total DFT energy = -76.010104892073 + One electron energy = -123.070070297140 + Coulomb energy = 46.804198024244 + Exchange-Corr. energy = -8.953923096499 + Nuclear repulsion energy = 9.209690477322 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.033547 0.220976 -0.000000 -0.010840 0.019901 + 2 H -0.000000 1.525772 -0.710046 0.000000 0.007527 -0.012819 + 3 H 0.000000 -1.243609 -1.110034 -0.000000 0.003312 -0.007082 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 5.563434 + Kin. energy (a.u.): 23 0.000084 + Pot. energy (a.u.): 23 -76.010105 + Tot. energy (a.u.): 23 -76.010020 + Target temp. (K) : 23 200.00 + Current temp. (K) : 23 17.77 + Dipole (a.u.) : 23 1.866514E-16 1.337414E-01 -8.859618E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 2.8 + Time prior to 1st pass: 2.8 + Resetting Diis + + + Total DFT energy = -76.010111727392 + One electron energy = -123.061259047008 + Coulomb energy = 46.799893785494 + Exchange-Corr. energy = -8.953371849279 + Nuclear repulsion energy = 9.204625383401 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033578 0.220866 0.000000 -0.011328 0.020135 + 2 H -0.000000 1.528017 -0.709191 0.000000 0.008435 -0.013014 + 3 H 0.000000 -1.245363 -1.109135 -0.000000 0.002894 -0.007121 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 5.805322 + Kin. energy (a.u.): 24 0.000100 + Pot. energy (a.u.): 24 -76.010112 + Tot. energy (a.u.): 24 -76.010012 + Target temp. (K) : 24 200.00 + Current temp. (K) : 24 21.04 + Dipole (a.u.) : 24 -4.300244E-16 1.337679E-01 -8.852616E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 2.9 + Time prior to 1st pass: 2.9 + Resetting Diis + + + Total DFT energy = -76.010135016511 + One electron energy = -123.056768238242 + Coulomb energy = 46.797805639292 + Exchange-Corr. energy = -8.953097597998 + Nuclear repulsion energy = 9.201925180437 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033571 0.220680 0.000000 -0.011510 0.020015 + 2 H -0.000000 1.529891 -0.707576 0.000000 0.009011 -0.012955 + 3 H 0.000000 -1.247355 -1.107800 -0.000000 0.002499 -0.007060 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 6.047211 + Kin. energy (a.u.): 25 0.000132 + Pot. energy (a.u.): 25 -76.010135 + Tot. energy (a.u.): 25 -76.010003 + Target temp. (K) : 25 200.00 + Current temp. (K) : 25 27.71 + Dipole (a.u.) : 25 -1.494314E-16 1.336584E-01 -8.842605E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 3.0 + Time prior to 1st pass: 3.0 + Resetting Diis + + + Total DFT energy = -76.010135017577 + One electron energy = -123.056686729201 + Coulomb energy = 46.797712227936 + Exchange-Corr. energy = -8.953085696749 + Nuclear repulsion energy = 9.201925180437 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = 0.0013969 Z = -0.0049939 + + Dipole moment 0.8943161038 A.U. + DMX -0.0000000000 DMXEFC 0.0000000000 + DMY 0.1336477854 DMYEFC 0.0000000000 + DMZ -0.8842734662 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8943161038 A.U. + + Dipole moment 2.2731419797 Debye(s) + DMX -0.0000000000 DMXEFC 0.0000000000 + DMY 0.3397013541 DMYEFC 0.0000000000 + DMZ -2.2476159480 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.2731419797 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 1.7291060532785565E-005 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 379.3748 -0.0000 -0.0000 + -0.0000 400.6930 1.1289 + -0.0000 1.1289 393.1920 + + Paramagnetic + -68.5617 0.0000 -0.0000 + 0.0000 -42.4764 2.0045 + -0.0000 2.0045 -73.5628 + + Total Shielding Tensor + 310.8132 -0.0000 -0.0000 + -0.0000 358.2166 3.1334 + -0.0000 3.1334 319.6292 + + isotropic = 329.5530 + anisotropy = 43.3746 + + Principal Components and Axis System + 1 2 3 + 358.4694 319.3764 310.8132 + + 1 0.0000 0.0000 1.0000 + 2 0.9968 -0.0804 0.0000 + 3 0.0804 0.9968 0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 3.2 + Time prior to 1st pass: 3.2 + Resetting Diis + + + Total DFT energy = -76.010175555931 + One electron energy = -123.056951283999 + Coulomb energy = 46.798103664923 + Exchange-Corr. energy = -8.953121251436 + Nuclear repulsion energy = 9.201793314581 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033523 0.220418 0.000000 -0.011369 0.019525 + 2 H -0.000000 1.531326 -0.705192 0.000000 0.009228 -0.012631 + 3 H 0.000000 -1.249547 -1.106033 -0.000000 0.002141 -0.006894 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 6.289099 + Kin. energy (a.u.): 26 0.000180 + Pot. energy (a.u.): 26 -76.010176 + Tot. energy (a.u.): 26 -76.009996 + Target temp. (K) : 26 200.00 + Current temp. (K) : 26 37.90 + Dipole (a.u.) : 26 -2.339578E-16 1.334317E-01 -8.829901E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 3.3 + Time prior to 1st pass: 3.3 + Resetting Diis + + + Total DFT energy = -76.010232226952 + One electron energy = -123.061969133601 + Coulomb energy = 46.800884902729 + Exchange-Corr. energy = -8.953454681502 + Nuclear repulsion energy = 9.204306685422 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033435 0.220083 0.000000 -0.010897 0.018656 + 2 H -0.000000 1.532285 -0.702063 0.000000 0.009068 -0.012037 + 3 H 0.000000 -1.251905 -1.103848 -0.000000 0.001829 -0.006618 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 6.530988 + Kin. energy (a.u.): 27 0.000244 + Pot. energy (a.u.): 27 -76.010232 + Tot. energy (a.u.): 27 -76.009988 + Target temp. (K) : 27 200.00 + Current temp. (K) : 27 51.35 + Dipole (a.u.) : 27 -5.290818E-16 1.330674E-01 -8.814100E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 3.4 + Time prior to 1st pass: 3.4 + Resetting Diis + + + Total DFT energy = -76.010302097419 + One electron energy = -123.072619340948 + Coulomb energy = 46.807098790198 + Exchange-Corr. energy = -8.954206320192 + Nuclear repulsion energy = 9.209424773523 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033308 0.219679 0.000000 -0.010109 0.017447 + 2 H -0.000000 1.532760 -0.698227 0.000000 0.008544 -0.011199 + 3 H 0.000000 -1.254398 -1.101269 -0.000000 0.001566 -0.006248 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 6.772876 + Kin. energy (a.u.): 28 0.000320 + Pot. energy (a.u.): 28 -76.010302 + Tot. energy (a.u.): 28 -76.009982 + Target temp. (K) : 28 200.00 + Current temp. (K) : 28 67.41 + Dipole (a.u.) : 28 -8.424685E-16 1.326247E-01 -8.796244E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 3.4 + Time prior to 1st pass: 3.4 + Resetting Diis + + + Total DFT energy = -76.010380678724 + One electron energy = -123.087123033310 + Coulomb energy = 46.814892738154 + Exchange-Corr. energy = -8.955161749230 + Nuclear repulsion energy = 9.217011365662 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033145 0.219211 0.000000 -0.009005 0.015881 + 2 H -0.000000 1.532773 -0.693741 0.000000 0.007650 -0.010110 + 3 H 0.000000 -1.257001 -1.098322 -0.000000 0.001355 -0.005771 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 7.014765 + Kin. energy (a.u.): 29 0.000404 + Pot. energy (a.u.): 29 -76.010381 + Tot. energy (a.u.): 29 -76.009976 + Target temp. (K) : 29 200.00 + Current temp. (K) : 29 85.12 + Dipole (a.u.) : 29 -3.959025E-16 1.320340E-01 -8.775601E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 3.5 + Time prior to 1st pass: 3.5 + Resetting Diis + + + Total DFT energy = -76.010462407334 + One electron energy = -123.105503065240 + Coulomb energy = 46.824543190119 + Exchange-Corr. energy = -8.956344581393 + Nuclear repulsion energy = 9.226842049181 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032949 0.218685 0.000000 -0.007616 0.014005 + 2 H -0.000000 1.532368 -0.688672 0.000000 0.006421 -0.008802 + 3 H 0.000000 -1.259696 -1.095039 -0.000000 0.001195 -0.005203 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 7.256653 + Kin. energy (a.u.): 30 0.000491 + Pot. energy (a.u.): 30 -76.010462 + Tot. energy (a.u.): 30 -76.009972 + Target temp. (K) : 30 200.00 + Current temp. (K) : 30 103.30 + Dipole (a.u.) : 30 -7.304053E-16 1.313471E-01 -8.752900E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 3.6 + Time prior to 1st pass: 3.6 + Resetting Diis + + + Total DFT energy = -76.010462407595 + One electron energy = -123.105506012793 + Coulomb energy = 46.824545394487 + Exchange-Corr. energy = -8.956343838470 + Nuclear repulsion energy = 9.226842049181 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = 0.0009077 Z = -0.0034235 + + Dipole moment 0.8850906606 A.U. + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.1313468409 DMYEFC 0.0000000000 + DMZ -0.8752905146 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8850906606 A.U. + + Dipole moment 2.2496930648 Debye(s) + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.3338528925 DMYEFC 0.0000000000 + DMZ -2.2247833899 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.2496930648 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 1.0722564117181425E-006 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 379.6450 -0.0000 -0.0000 + -0.0000 400.9459 1.1658 + -0.0000 1.1658 393.2154 + + Paramagnetic + -68.9612 -0.0000 -0.0000 + -0.0000 -41.2823 2.7951 + -0.0000 2.7951 -70.8003 + + Total Shielding Tensor + 310.6839 -0.0000 -0.0000 + -0.0000 359.6636 3.9609 + -0.0000 3.9609 322.4151 + + isotropic = 330.9209 + anisotropy = 43.7389 + + Principal Components and Axis System + 1 2 3 + 360.0801 321.9986 310.6839 + + 1 0.0000 0.0000 1.0000 + 2 0.9945 -0.1046 0.0000 + 3 0.1046 0.9945 0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 3.8 + Time prior to 1st pass: 3.8 + Resetting Diis + + + Total DFT energy = -76.010541146407 + One electron energy = -123.127544648165 + Coulomb energy = 46.836161970054 + Exchange-Corr. energy = -8.957775390838 + Nuclear repulsion energy = 9.238616922542 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032727 0.218108 -0.000000 -0.005969 0.011849 + 2 H -0.000000 1.531611 -0.683099 0.000000 0.004887 -0.007298 + 3 H 0.000000 -1.262469 -1.091458 -0.000000 0.001081 -0.004551 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 7.498541 + Kin. energy (a.u.): 31 0.000573 + Pot. energy (a.u.): 31 -76.010541 + Tot. energy (a.u.): 31 -76.009968 + Target temp. (K) : 31 200.00 + Current temp. (K) : 31 120.68 + Dipole (a.u.) : 31 1.542943E-16 1.305454E-01 -8.728035E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 3.9 + Time prior to 1st pass: 3.9 + Resetting Diis + + + Total DFT energy = -76.010610865820 + One electron energy = -123.152415171472 + Coulomb energy = 46.849220372814 + Exchange-Corr. energy = -8.959384717281 + Nuclear repulsion energy = 9.251968650119 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032483 0.217488 -0.000000 -0.004106 0.009461 + 2 H -0.000000 1.530584 -0.677110 0.000000 0.003099 -0.005634 + 3 H 0.000000 -1.265310 -1.087617 -0.000000 0.001007 -0.003828 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 7.740430 + Kin. energy (a.u.): 32 0.000646 + Pot. energy (a.u.): 32 -76.010611 + Tot. energy (a.u.): 32 -76.009965 + Target temp. (K) : 32 200.00 + Current temp. (K) : 32 136.01 + Dipole (a.u.) : 32 -1.391654E-16 1.296581E-01 -8.701427E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 4.0 + Time prior to 1st pass: 4.0 + Resetting Diis + + + Total DFT energy = -76.010666271337 + One electron energy = -123.179345074190 + Coulomb energy = 46.863329981211 + Exchange-Corr. energy = -8.961123611115 + Nuclear repulsion energy = 9.266472432757 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032225 0.216835 0.000000 -0.002080 0.006894 + 2 H -0.000000 1.529387 -0.670800 0.000000 0.001115 -0.003848 + 3 H 0.000000 -1.268212 -1.083557 -0.000000 0.000965 -0.003046 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 7.982318 + Kin. energy (a.u.): 33 0.000704 + Pot. energy (a.u.): 33 -76.010666 + Tot. energy (a.u.): 33 -76.009962 + Target temp. (K) : 33 200.00 + Current temp. (K) : 33 148.20 + Dipole (a.u.) : 33 6.144675E-17 1.287040E-01 -8.673359E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 4.1 + Time prior to 1st pass: 4.1 + Resetting Diis + + + Total DFT energy = -76.010703410382 + One electron energy = -123.207485783600 + Coulomb energy = 46.878063315308 + Exchange-Corr. energy = -8.962938171862 + Nuclear repulsion energy = 9.281657229773 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.031959 0.216157 -0.000000 0.000050 0.004205 + 2 H -0.000000 1.528126 -0.664269 0.000000 -0.000994 -0.001986 + 3 H 0.000000 -1.271172 -1.079325 -0.000000 0.000944 -0.002219 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 8.224207 + Kin. energy (a.u.): 34 0.000743 + Pot. energy (a.u.): 34 -76.010703 + Tot. energy (a.u.): 34 -76.009960 + Target temp. (K) : 34 200.00 + Current temp. (K) : 34 156.47 + Dipole (a.u.) : 34 1.073521E-15 1.277047E-01 -8.644131E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 4.2 + Time prior to 1st pass: 4.2 + Resetting Diis + + + Total DFT energy = -76.010720140784 + One electron energy = -123.235934649355 + Coulomb energy = 46.892966434611 + Exchange-Corr. energy = -8.964771141139 + Nuclear repulsion energy = 9.297019215099 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.031693 0.215463 0.000000 0.002215 0.001458 + 2 H -0.000000 1.526918 -0.657621 0.000000 -0.003149 -0.000096 + 3 H 0.000000 -1.274188 -1.074966 -0.000000 0.000934 -0.001363 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 8.466095 + Kin. energy (a.u.): 35 0.000762 + Pot. energy (a.u.): 35 -76.010720 + Tot. energy (a.u.): 35 -76.009958 + Target temp. (K) : 35 200.00 + Current temp. (K) : 35 160.41 + Dipole (a.u.) : 35 9.754108E-17 1.266847E-01 -8.614064E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 4.2 + Time prior to 1st pass: 4.2 + Resetting Diis + + + Total DFT energy = -76.010720141254 + One electron energy = -123.235938518472 + Coulomb energy = 46.892969220409 + Exchange-Corr. energy = -8.964770058290 + Nuclear repulsion energy = 9.297019215099 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = 0.0000000 Y = -0.0000813 Z = -0.0008881 + + Dipole moment 0.8706727955 A.U. + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.1266842159 DMYEFC 0.0000000000 + DMZ -0.8614071199 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8706727955 A.U. + + Dipole moment 2.2130462300 Debye(s) + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.3220015922 DMYEFC 0.0000000000 + DMZ -2.1894950538 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.2130462300 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 1.4666393221245939E-006 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 380.1068 -0.0000 -0.0000 + -0.0000 401.3768 1.2252 + -0.0000 1.2252 393.2879 + + Paramagnetic + -67.5515 -0.0000 -0.0000 + -0.0000 -38.2943 4.6664 + -0.0000 4.6664 -64.7741 + + Total Shielding Tensor + 312.5554 -0.0000 -0.0000 + -0.0000 363.0825 5.8916 + -0.0000 5.8916 328.5138 + + isotropic = 334.7172 + anisotropy = 44.0127 + + Principal Components and Axis System + 1 2 3 + 364.0591 327.5373 312.5554 + + 1 0.0000 0.0000 1.0000 + 2 0.9865 -0.1635 0.0000 + 3 0.1635 0.9865 0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 4.4 + Time prior to 1st pass: 4.4 + Resetting Diis + + + Total DFT energy = -76.010716392923 + One electron energy = -123.263763558370 + Coulomb energy = 46.907573227466 + Exchange-Corr. energy = -8.966563711166 + Nuclear repulsion energy = 9.312037649147 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.031434 0.214764 -0.000000 0.004338 -0.001278 + 2 H -0.000000 1.525880 -0.650959 0.000000 -0.005262 0.001770 + 3 H 0.000000 -1.277258 -1.070528 -0.000000 0.000924 -0.000492 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 8.707984 + Kin. energy (a.u.): 36 0.000760 + Pot. energy (a.u.): 36 -76.010716 + Tot. energy (a.u.): 36 -76.009956 + Target temp. (K) : 36 200.00 + Current temp. (K) : 36 160.04 + Dipole (a.u.) : 36 -2.336528E-17 1.256704E-01 -8.583485E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 4.5 + Time prior to 1st pass: 4.5 + Resetting Diis + + + Total DFT energy = -76.010694171418 + One electron energy = -123.290050849096 + Coulomb energy = 46.921421237825 + Exchange-Corr. energy = -8.968257532858 + Nuclear repulsion energy = 9.326192972712 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.031190 0.214068 -0.000000 0.006339 -0.003936 + 2 H -0.000000 1.525128 -0.644385 0.000000 -0.007241 0.003557 + 3 H 0.000000 -1.280382 -1.066057 -0.000000 0.000901 0.000379 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 8.949872 + Kin. energy (a.u.): 37 0.000740 + Pot. energy (a.u.): 37 -76.010694 + Tot. energy (a.u.): 37 -76.009954 + Target temp. (K) : 37 200.00 + Current temp. (K) : 37 155.84 + Dipole (a.u.) : 37 -1.323370E-16 1.246898E-01 -8.552730E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 4.6 + Time prior to 1st pass: 4.6 + Resetting Diis + + + Total DFT energy = -76.010657273491 + One electron energy = -123.313915779796 + Coulomb energy = 46.934068876755 + Exchange-Corr. energy = -8.969796913166 + Nuclear repulsion energy = 9.338986542716 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.030967 0.213384 -0.000000 0.008137 -0.006447 + 2 H -0.000000 1.524768 -0.637996 0.000000 -0.008992 0.005214 + 3 H 0.000000 -1.283560 -1.061600 -0.000000 0.000854 0.001233 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 9.191760 + Kin. energy (a.u.): 38 0.000706 + Pot. energy (a.u.): 38 -76.010657 + Tot. energy (a.u.): 38 -76.009951 + Target temp. (K) : 38 200.00 + Current temp. (K) : 38 148.62 + Dipole (a.u.) : 38 6.899375E-16 1.237705E-01 -8.522132E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 4.7 + Time prior to 1st pass: 4.7 + Resetting Diis + + + Total DFT energy = -76.010610744924 + One electron energy = -123.334553329812 + Coulomb energy = 46.945112524920 + Exchange-Corr. energy = -8.971130994732 + Nuclear repulsion energy = 9.349961054699 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.030772 0.212722 -0.000000 0.009655 -0.008749 + 2 H -0.000000 1.524898 -0.631880 0.000000 -0.010427 0.006692 + 3 H 0.000000 -1.286790 -1.057203 -0.000000 0.000772 0.002057 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 9.433649 + Kin. energy (a.u.): 39 0.000662 + Pot. energy (a.u.): 39 -76.010611 + Tot. energy (a.u.): 39 -76.009948 + Target temp. (K) : 39 200.00 + Current temp. (K) : 39 139.46 + Dipole (a.u.) : 39 -2.427558E-16 1.229394E-01 -8.492012E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 4.8 + Time prior to 1st pass: 4.8 + Resetting Diis + + + Total DFT energy = -76.010560143099 + One electron energy = -123.351267844874 + Coulomb energy = 46.954203174066 + Exchange-Corr. energy = -8.972215887216 + Nuclear repulsion energy = 9.358720414925 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.030609 0.212088 -0.000000 0.010823 -0.010786 + 2 H -0.000000 1.525597 -0.626115 0.000000 -0.011468 0.007949 + 3 H 0.000000 -1.290070 -1.052908 -0.000000 0.000645 0.002837 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 9.675537 + Kin. energy (a.u.): 40 0.000615 + Pot. energy (a.u.): 40 -76.010560 + Tot. energy (a.u.): 40 -76.009945 + Target temp. (K) : 40 200.00 + Current temp. (K) : 40 129.53 + Dipole (a.u.) : 40 9.335303E-16 1.222206E-01 -8.462677E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 4.9 + Time prior to 1st pass: 4.9 + Resetting Diis + + + Total DFT energy = -76.010560143374 + One electron energy = -123.351270607912 + Coulomb energy = 46.954205015000 + Exchange-Corr. energy = -8.972214965386 + Nuclear repulsion energy = 9.358720414925 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = 0.0000000 Y = -0.0009344 Z = 0.0017682 + + Dipole moment 0.8550487814 A.U. + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.1222204129 DMYEFC 0.0000000000 + DMZ -0.8462686271 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8550487814 A.U. + + Dipole moment 2.1733336474 Debye(s) + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.3106556510 DMYEFC 0.0000000000 + DMZ -2.1510165525 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.1733336474 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 1.0709306172126569E-006 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 380.5810 -0.0000 -0.0000 + -0.0000 401.8216 1.2862 + -0.0000 1.2862 393.3489 + + Paramagnetic + -66.5354 -0.0000 -0.0000 + -0.0000 -35.8272 5.8373 + -0.0000 5.8373 -59.3873 + + Total Shielding Tensor + 314.0456 -0.0000 -0.0000 + -0.0000 365.9944 7.1235 + -0.0000 7.1235 333.9615 + + isotropic = 338.0005 + anisotropy = 44.2599 + + Principal Components and Axis System + 1 2 3 + 367.5071 332.4488 314.0456 + + 1 0.0000 0.0000 1.0000 + 2 0.9782 -0.2077 0.0000 + 3 0.2077 0.9782 0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 5.1 + Time prior to 1st pass: 5.1 + Resetting Diis + + + Total DFT energy = -76.010510711292 + One electron energy = -123.363699062840 + Coulomb energy = 46.961288936643 + Exchange-Corr. energy = -8.973048286169 + Nuclear repulsion energy = 9.364947701074 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.030483 0.211490 -0.000000 0.011588 -0.012515 + 2 H -0.000000 1.526922 -0.620767 0.000000 -0.012052 0.008953 + 3 H 0.000000 -1.293393 -1.048757 -0.000000 0.000464 0.003561 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 9.917426 + Kin. energy (a.u.): 41 0.000570 + Pot. energy (a.u.): 41 -76.010511 + Tot. energy (a.u.): 41 -76.009941 + Target temp. (K) : 41 200.00 + Current temp. (K) : 41 119.94 + Dipole (a.u.) : 41 5.558585E-16 1.216272E-01 -8.434211E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 5.2 + Time prior to 1st pass: 5.2 + Resetting Diis + + + Total DFT energy = -76.010466637540 + One electron energy = -123.371059963839 + Coulomb energy = 46.965712487419 + Exchange-Corr. energy = -8.973538643823 + Nuclear repulsion energy = 9.368419482703 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030397 0.210932 -0.000000 0.011910 -0.013896 + 2 H -0.000000 1.528909 -0.615890 0.000000 -0.012132 0.009679 + 3 H 0.000000 -1.296752 -1.044785 -0.000000 0.000222 0.004217 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 10.159314 + Kin. energy (a.u.): 42 0.000530 + Pot. energy (a.u.): 42 -76.010467 + Tot. energy (a.u.): 42 -76.009937 + Target temp. (K) : 42 200.00 + Current temp. (K) : 42 111.53 + Dipole (a.u.) : 42 -2.579005E-16 1.211931E-01 -8.407279E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 5.2 + Time prior to 1st pass: 5.2 + Resetting Diis + + + Total DFT energy = -76.010430422080 + One electron energy = -123.373318907621 + Coulomb energy = 46.967574676933 + Exchange-Corr. energy = -8.973703738574 + Nuclear repulsion energy = 9.369017547182 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030351 0.210420 -0.000000 0.011775 -0.014915 + 2 H -0.000000 1.531566 -0.611521 0.000000 -0.011690 0.010119 + 3 H 0.000000 -1.300137 -1.041028 -0.000000 -0.000085 0.004796 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 10.401203 + Kin. energy (a.u.): 43 0.000498 + Pot. energy (a.u.): 43 -76.010430 + Tot. energy (a.u.): 43 -76.009932 + Target temp. (K) : 43 200.00 + Current temp. (K) : 43 104.84 + Dipole (a.u.) : 43 -3.871642E-16 1.209170E-01 -8.381892E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 5.3 + Time prior to 1st pass: 5.3 + Resetting Diis + + + Total DFT energy = -76.010402600395 + One electron energy = -123.370332306768 + Coulomb energy = 46.966727732184 + Exchange-Corr. energy = -8.973532380656 + Nuclear repulsion energy = 9.366734354845 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030345 0.209957 -0.000000 0.011189 -0.015570 + 2 H -0.000000 1.534872 -0.607685 0.000000 -0.010729 0.010276 + 3 H 0.000000 -1.303533 -1.037515 -0.000000 -0.000460 0.005293 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 10.643091 + Kin. energy (a.u.): 44 0.000475 + Pot. energy (a.u.): 44 -76.010403 + Tot. energy (a.u.): 44 -76.009928 + Target temp. (K) : 44 200.00 + Current temp. (K) : 44 99.94 + Dipole (a.u.) : 44 5.126293E-16 1.208096E-01 -8.358076E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 5.4 + Time prior to 1st pass: 5.4 + Resetting Diis + + + Total DFT energy = -76.010381798376 + One electron energy = -123.362889469435 + Coulomb energy = 46.963941287712 + Exchange-Corr. energy = -8.973107181264 + Nuclear repulsion energy = 9.361673564611 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030378 0.209545 -0.000000 0.010181 -0.015871 + 2 H -0.000000 1.538781 -0.604390 0.000000 -0.009280 0.010167 + 3 H 0.000000 -1.306921 -1.034274 -0.000000 -0.000902 0.005704 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 10.884979 + Kin. energy (a.u.): 45 0.000459 + Pot. energy (a.u.): 45 -76.010382 + Tot. energy (a.u.): 45 -76.009923 + Target temp. (K) : 45 200.00 + Current temp. (K) : 45 96.53 + Dipole (a.u.) : 45 7.468512E-16 1.208755E-01 -8.336087E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 5.5 + Time prior to 1st pass: 5.5 + Resetting Diis + + + Total DFT energy = -76.010381806050 + One electron energy = -123.362660328654 + Coulomb energy = 46.963676754063 + Exchange-Corr. energy = -8.973071796069 + Nuclear repulsion energy = 9.361673564611 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = -0.0011163 Z = 0.0037698 + + Dipole moment 0.8423606774 A.U. + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.1208370455 DMYEFC 0.0000000000 + DMZ -0.8336485586 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8423606774 A.U. + + Dipole moment 2.1410834599 Debye(s) + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.3071394551 DMYEFC 0.0000000000 + DMZ -2.1189392954 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.1410834599 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 3.7309028218639392E-005 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 380.9034 -0.0000 -0.0000 + -0.0000 402.1194 1.3323 + -0.0000 1.3323 393.3501 + + Paramagnetic + -67.8940 -0.0000 -0.0000 + -0.0000 -35.5565 5.2215 + -0.0000 5.2215 -57.6621 + + Total Shielding Tensor + 313.0093 -0.0000 -0.0000 + -0.0000 366.5628 6.5538 + -0.0000 6.5538 335.6879 + + isotropic = 338.4200 + anisotropy = 44.2145 + + Principal Components and Axis System + 1 2 3 + 367.8964 334.3544 313.0093 + + 1 0.0000 0.0000 1.0000 + 2 0.9799 -0.1994 0.0000 + 3 0.1994 0.9799 0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 5.7 + Time prior to 1st pass: 5.7 + Resetting Diis + + + Total DFT energy = -76.010365065961 + One electron energy = -123.350861797396 + Coulomb energy = 46.958842359062 + Exchange-Corr. energy = -8.972390832777 + Nuclear repulsion energy = 9.354045205150 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030446 0.209186 -0.000000 0.008804 -0.015829 + 2 H -0.000000 1.543217 -0.601632 0.000000 -0.007394 0.009812 + 3 H 0.000000 -1.310278 -1.031326 -0.000000 -0.001410 0.006017 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 11.126868 + Kin. energy (a.u.): 46 0.000447 + Pot. energy (a.u.): 46 -76.010365 + Tot. energy (a.u.): 46 -76.009919 + Target temp. (K) : 46 200.00 + Current temp. (K) : 46 94.00 + Dipole (a.u.) : 46 2.520179E-16 1.210860E-01 -8.316446E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 5.8 + Time prior to 1st pass: 5.8 + Resetting Diis + + + Total DFT energy = -76.010348549538 + One electron energy = -123.333739082606 + Coulomb energy = 46.950511106431 + Exchange-Corr. energy = -8.971276767345 + Nuclear repulsion energy = 9.344156193982 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030544 0.208879 -0.000000 0.007137 -0.015482 + 2 H -0.000000 1.548081 -0.599394 0.000000 -0.005158 0.009253 + 3 H 0.000000 -1.313577 -1.028690 -0.000000 -0.001980 0.006228 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 11.368756 + Kin. energy (a.u.): 47 0.000435 + Pot. energy (a.u.): 47 -76.010349 + Tot. energy (a.u.): 47 -76.009914 + Target temp. (K) : 47 200.00 + Current temp. (K) : 47 91.54 + Dipole (a.u.) : 47 5.574298E-16 1.213435E-01 -8.299056E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 5.8 + Time prior to 1st pass: 5.8 + Resetting Diis + + + Total DFT energy = -76.010328193908 + One electron energy = -123.313997034052 + Coulomb energy = 46.941328890782 + Exchange-Corr. energy = -8.970053079354 + Nuclear repulsion energy = 9.332393028715 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030668 0.208623 -0.000000 0.005240 -0.014886 + 2 H -0.000000 1.553257 -0.597647 0.000000 -0.002641 0.008530 + 3 H 0.000000 -1.316788 -1.026379 -0.000000 -0.002599 0.006356 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 11.610645 + Kin. energy (a.u.): 48 0.000420 + Pot. energy (a.u.): 48 -76.010328 + Tot. energy (a.u.): 48 -76.009909 + Target temp. (K) : 48 200.00 + Current temp. (K) : 48 88.31 + Dipole (a.u.) : 48 5.901529E-16 1.217614E-01 -8.283482E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 5.9 + Time prior to 1st pass: 5.9 + Resetting Diis + + + Total DFT energy = -76.010300600011 + One electron energy = -123.291629837830 + Coulomb energy = 46.930789761365 + Exchange-Corr. energy = -8.968662266396 + Nuclear repulsion energy = 9.319201742850 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030811 0.208417 -0.000000 0.003205 -0.014082 + 2 H -0.000000 1.558609 -0.596356 0.000000 0.000053 0.007686 + 3 H 0.000000 -1.319877 -1.024399 -0.000000 -0.003258 0.006396 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 11.852533 + Kin. energy (a.u.): 49 0.000397 + Pot. energy (a.u.): 49 -76.010301 + Tot. energy (a.u.): 49 -76.009903 + Target temp. (K) : 49 200.00 + Current temp. (K) : 49 83.62 + Dipole (a.u.) : 49 6.167847E-17 1.222604E-01 -8.270020E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 6.0 + Time prior to 1st pass: 6.0 + Resetting Diis + + + Total DFT energy = -76.010263612074 + One electron energy = -123.267492203150 + Coulomb energy = 46.919321679381 + Exchange-Corr. energy = -8.967159155591 + Nuclear repulsion energy = 9.305066067287 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030966 0.208258 -0.000000 0.001121 -0.013120 + 2 H -0.000000 1.563996 -0.595475 0.000000 0.002825 0.006766 + 3 H 0.000000 -1.322810 -1.022756 -0.000000 -0.003945 0.006354 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 12.094422 + Kin. energy (a.u.): 50 0.000366 + Pot. energy (a.u.): 50 -76.010264 + Tot. energy (a.u.): 50 -76.009898 + Target temp. (K) : 50 200.00 + Current temp. (K) : 50 77.03 + Dipole (a.u.) : 50 1.268707E-15 1.228124E-01 -8.258658E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 6.1 + Time prior to 1st pass: 6.1 + Resetting Diis + + + Total DFT energy = -76.010263616877 + One electron energy = -123.267611942916 + Coulomb energy = 46.919459488149 + Exchange-Corr. energy = -8.967177229397 + Nuclear repulsion energy = 9.305066067287 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = -0.0006538 Z = 0.0047831 + + Dipole moment 0.8349365317 A.U. + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.1227899892 DMYEFC 0.0000000000 + DMZ -0.8258581177 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8349365317 A.U. + + Dipole moment 2.1222130212 Debye(s) + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.3121033805 DMYEFC 0.0000000000 + DMZ -2.0991378200 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.1222130212 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 5.9047778134336331E-006 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 381.0178 -0.0000 -0.0000 + -0.0000 402.2177 1.3530 + -0.0000 1.3530 393.2931 + + Paramagnetic + -71.6665 -0.0000 0.0000 + -0.0000 -37.4871 3.1874 + 0.0000 3.1874 -59.8510 + + Total Shielding Tensor + 309.3514 -0.0000 -0.0000 + -0.0000 364.7306 4.5404 + -0.0000 4.5404 333.4421 + + isotropic = 335.8414 + anisotropy = 44.3022 + + Principal Components and Axis System + 1 2 3 + 365.3762 332.7966 309.3514 + + 1 -0.0000 0.0000 1.0000 + 2 0.9900 -0.1408 0.0000 + 3 0.1408 0.9900 0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 6.3 + Time prior to 1st pass: 6.3 + Resetting Diis + + + Total DFT energy = -76.010216730138 + One electron energy = -123.242457916363 + Coulomb energy = 46.907355125327 + Exchange-Corr. energy = -8.965598964698 + Nuclear repulsion energy = 9.290485025596 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031125 0.208143 -0.000000 -0.000931 -0.012052 + 2 H -0.000000 1.569272 -0.594958 0.000000 0.005578 0.005814 + 3 H 0.000000 -1.325551 -1.021446 -0.000000 -0.004647 0.006238 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 12.336310 + Kin. energy (a.u.): 51 0.000325 + Pot. energy (a.u.): 51 -76.010217 + Tot. energy (a.u.): 51 -76.009892 + Target temp. (K) : 51 200.00 + Current temp. (K) : 51 68.46 + Dipole (a.u.) : 51 1.365584E-15 1.233894E-01 -8.249354E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 6.4 + Time prior to 1st pass: 6.4 + Resetting Diis + + + Total DFT energy = -76.010161229098 + One electron energy = -123.217388804361 + Coulomb energy = 46.895311614039 + Exchange-Corr. energy = -8.964035473011 + Nuclear repulsion energy = 9.275951434235 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031283 0.208068 -0.000000 -0.002876 -0.010925 + 2 H -0.000000 1.574294 -0.594753 0.000000 0.008223 0.004869 + 3 H 0.000000 -1.328064 -1.020464 -0.000000 -0.005347 0.006056 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 12.578198 + Kin. energy (a.u.): 52 0.000276 + Pot. energy (a.u.): 52 -76.010161 + Tot. energy (a.u.): 52 -76.009885 + Target temp. (K) : 52 200.00 + Current temp. (K) : 52 58.19 + Dipole (a.u.) : 52 8.863808E-16 1.239643E-01 -8.242054E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 6.4 + Time prior to 1st pass: 6.4 + Resetting Diis + + + Total DFT energy = -76.010100002118 + One electron energy = -123.193110134861 + Coulomb energy = 46.883599107925 + Exchange-Corr. energy = -8.962520860062 + Nuclear repulsion energy = 9.261931884880 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031433 0.208030 -0.000000 -0.004649 -0.009783 + 2 H -0.000000 1.578928 -0.594812 0.000000 0.010681 0.003965 + 3 H 0.000000 -1.330315 -1.019803 -0.000000 -0.006031 0.005818 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 12.820087 + Kin. energy (a.u.): 53 0.000222 + Pot. energy (a.u.): 53 -76.010100 + Tot. energy (a.u.): 53 -76.009878 + Target temp. (K) : 53 200.00 + Current temp. (K) : 53 46.84 + Dipole (a.u.) : 53 8.425448E-16 1.245114E-01 -8.236688E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 6.5 + Time prior to 1st pass: 6.5 + Resetting Diis + + + Total DFT energy = -76.010037167931 + One electron energy = -123.170366644374 + Coulomb energy = 46.872583155641 + Exchange-Corr. energy = -8.961101626574 + Nuclear repulsion energy = 9.248847947377 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031570 0.208025 -0.000000 -0.006199 -0.008665 + 2 H -0.000000 1.583051 -0.595090 0.000000 0.012884 0.003130 + 3 H 0.000000 -1.332272 -1.019449 -0.000000 -0.006684 0.005535 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 13.061975 + Kin. energy (a.u.): 54 0.000168 + Pot. energy (a.u.): 54 -76.010037 + Tot. energy (a.u.): 54 -76.009870 + Target temp. (K) : 54 200.00 + Current temp. (K) : 54 35.28 + Dipole (a.u.) : 54 1.224159E-15 1.250087E-01 -8.233182E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 6.6 + Time prior to 1st pass: 6.6 + Resetting Diis + + + Total DFT energy = -76.009977517515 + One electron energy = -123.149793402384 + Coulomb energy = 46.862576122245 + Exchange-Corr. energy = -8.959817459557 + Nuclear repulsion energy = 9.237057222182 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031688 0.208050 -0.000000 -0.007486 -0.007602 + 2 H -0.000000 1.586563 -0.595547 0.000000 0.014779 0.002387 + 3 H 0.000000 -1.333908 -1.019392 -0.000000 -0.007293 0.005215 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 13.303864 + Kin. energy (a.u.): 55 0.000116 + Pot. energy (a.u.): 55 -76.009978 + Tot. energy (a.u.): 55 -76.009861 + Target temp. (K) : 55 200.00 + Current temp. (K) : 55 24.50 + Dipole (a.u.) : 55 1.650390E-15 1.254382E-01 -8.231466E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 6.7 + Time prior to 1st pass: 6.7 + Resetting Diis + + + Total DFT energy = -76.009977521091 + One electron energy = -123.149880399434 + Coulomb energy = 46.862678257653 + Exchange-Corr. energy = -8.959832601492 + Nuclear repulsion energy = 9.237057222182 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = -0.0000850 Z = 0.0049463 + + Dipole moment 0.8326372910 A.U. + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.1254244894 DMYEFC 0.0000000000 + DMZ -0.8231364139 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8326372910 A.U. + + Dipole moment 2.1163688902 Debye(s) + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.3187996625 DMYEFC 0.0000000000 + DMZ -2.0922198868 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.1163688902 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 4.9340739900737238E-006 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 380.9816 -0.0000 -0.0000 + -0.0000 402.1803 1.3518 + -0.0000 1.3518 393.2222 + + Paramagnetic + -75.6561 -0.0000 -0.0000 + -0.0000 -40.0798 1.2494 + -0.0000 1.2494 -63.4277 + + Total Shielding Tensor + 305.3255 -0.0000 -0.0000 + -0.0000 362.1006 2.6012 + -0.0000 2.6012 329.7945 + + isotropic = 332.4069 + anisotropy = 44.8527 + + Principal Components and Axis System + 1 2 3 + 362.3087 329.5864 305.3255 + + 1 -0.0000 0.0000 1.0000 + 2 0.9968 -0.0797 0.0000 + 3 0.0797 0.9968 0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 6.9 + Time prior to 1st pass: 6.9 + Resetting Diis + + + Total DFT energy = -76.009925883456 + One electron energy = -123.131875042640 + Coulomb energy = 46.853816632132 + Exchange-Corr. energy = -8.958698681153 + Nuclear repulsion energy = 9.226831208205 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031785 0.208103 -0.000000 -0.008485 -0.006616 + 2 H -0.000000 1.589384 -0.596153 0.000000 0.016331 0.001751 + 3 H 0.000000 -1.335199 -1.019622 -0.000000 -0.007846 0.004865 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 13.545752 + Kin. energy (a.u.): 56 0.000074 + Pot. energy (a.u.): 56 -76.009926 + Tot. energy (a.u.): 56 -76.009852 + Target temp. (K) : 56 200.00 + Current temp. (K) : 56 15.51 + Dipole (a.u.) : 56 1.272771E-15 1.257867E-01 -8.231489E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 7.0 + Time prior to 1st pass: 7.0 + Resetting Diis + + + Total DFT energy = -76.009886554796 + One electron energy = -123.116887618208 + Coulomb energy = 46.846436943253 + Exchange-Corr. energy = -8.957761949719 + Nuclear repulsion energy = 9.218326069877 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031857 0.208182 -0.000000 -0.009181 -0.005717 + 2 H -0.000000 1.591463 -0.596894 0.000000 0.017518 0.001227 + 3 H 0.000000 -1.336130 -1.020139 -0.000000 -0.008337 0.004490 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 13.787641 + Kin. energy (a.u.): 57 0.000044 + Pot. energy (a.u.): 57 -76.009887 + Tot. energy (a.u.): 57 -76.009843 + Target temp. (K) : 57 200.00 + Current temp. (K) : 57 9.17 + Dipole (a.u.) : 57 5.681441E-16 1.260461E-01 -8.233254E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 7.0 + Time prior to 1st pass: 7.0 + Resetting Diis + + + Total DFT energy = -76.009863081414 + One electron energy = -123.105704207799 + Coulomb energy = 46.841396521580 + Exchange-Corr. energy = -8.957119944636 + Nuclear repulsion energy = 9.211564549441 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031904 0.208291 -0.000000 -0.009570 -0.004883 + 2 H -0.000000 1.592764 -0.597788 0.000000 0.018343 0.000809 + 3 H 0.000000 -1.336684 -1.020972 -0.000000 -0.008773 0.004075 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 14.029529 + Kin. energy (a.u.): 58 0.000029 + Pot. energy (a.u.): 58 -76.009863 + Tot. energy (a.u.): 58 -76.009834 + Target temp. (K) : 58 200.00 + Current temp. (K) : 58 6.20 + Dipole (a.u.) : 58 9.067144E-16 1.262397E-01 -8.237357E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 7.1 + Time prior to 1st pass: 7.1 + Resetting Diis + + + Total DFT energy = -76.009859626388 + One electron energy = -123.096577518292 + Coulomb energy = 46.836616936749 + Exchange-Corr. energy = -8.956530903641 + Nuclear repulsion energy = 9.206631858795 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031923 0.208437 -0.000000 -0.009614 -0.004126 + 2 H -0.000000 1.593205 -0.598883 0.000000 0.018761 0.000510 + 3 H 0.000000 -1.336815 -1.022187 -0.000000 -0.009147 0.003616 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 14.271418 + Kin. energy (a.u.): 59 0.000035 + Pot. energy (a.u.): 59 -76.009860 + Tot. energy (a.u.): 59 -76.009824 + Target temp. (K) : 59 200.00 + Current temp. (K) : 59 7.43 + Dipole (a.u.) : 59 4.864313E-16 1.262879E-01 -8.243316E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 7.2 + Time prior to 1st pass: 7.2 + Resetting Diis + + + Total DFT energy = -76.009881014935 + One electron energy = -123.091534648582 + Coulomb energy = 46.833735624206 + Exchange-Corr. energy = -8.956193083556 + Nuclear repulsion energy = 9.204111092996 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031910 0.208618 -0.000000 -0.009270 -0.003487 + 2 H -0.000000 1.592614 -0.600160 0.000000 0.018696 0.000357 + 3 H 0.000000 -1.336432 -1.023782 -0.000000 -0.009427 0.003130 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 14.513306 + Kin. energy (a.u.): 60 0.000066 + Pot. energy (a.u.): 60 -76.009881 + Tot. energy (a.u.): 60 -76.009815 + Target temp. (K) : 60 200.00 + Current temp. (K) : 60 13.83 + Dipole (a.u.) : 60 1.182297E-15 1.262132E-01 -8.251512E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 7.3 + Time prior to 1st pass: 7.3 + Resetting Diis + + + Total DFT energy = -76.009881019502 + One electron energy = -123.091260249233 + Coulomb energy = 46.833428135016 + Exchange-Corr. energy = -8.956159998281 + Nuclear repulsion energy = 9.204111092996 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = 0.0000899 Z = 0.0044999 + + Dipole moment 0.8347148416 A.U. + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.1262291469 DMYEFC 0.0000000000 + DMZ -0.8251151854 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8347148416 A.U. + + Dipole moment 2.1216495369 Debye(s) + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.3208449135 DMYEFC 0.0000000000 + DMZ -2.0972494604 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.1216495369 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 2.4749026655497528E-005 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 380.8822 -0.0000 -0.0000 + -0.0000 402.0883 1.3413 + -0.0000 1.3413 393.1865 + + Paramagnetic + -77.3350 -0.0000 -0.0000 + -0.0000 -41.5660 0.9162 + -0.0000 0.9162 -65.4799 + + Total Shielding Tensor + 303.5471 -0.0000 -0.0000 + -0.0000 360.5224 2.2575 + -0.0000 2.2575 327.7066 + + isotropic = 330.5920 + anisotropy = 45.1274 + + Principal Components and Axis System + 1 2 3 + 360.6769 327.5520 303.5471 + + 1 -0.0000 0.0000 1.0000 + 2 0.9977 -0.0683 0.0000 + 3 0.0683 0.9977 0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 7.5 + Time prior to 1st pass: 7.5 + Resetting Diis + + + Total DFT energy = -76.009928026049 + One electron energy = -123.091446451020 + Coulomb energy = 46.833191144975 + Exchange-Corr. energy = -8.956161150480 + Nuclear repulsion energy = 9.204488430476 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031864 0.208824 -0.000000 -0.008539 -0.003038 + 2 H -0.000000 1.590929 -0.601547 0.000000 0.018107 0.000376 + 3 H 0.000000 -1.335491 -1.025665 -0.000000 -0.009568 0.002662 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 14.755194 + Kin. energy (a.u.): 61 0.000121 + Pot. energy (a.u.): 61 -76.009928 + Tot. energy (a.u.): 61 -76.009807 + Target temp. (K) : 61 200.00 + Current temp. (K) : 61 25.50 + Dipole (a.u.) : 61 2.542839E-15 1.260469E-01 -8.261517E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 7.6 + Time prior to 1st pass: 7.6 + Resetting Diis + + + Total DFT energy = -76.009997719734 + One electron energy = -123.096555951210 + Coulomb energy = 46.835124028630 + Exchange-Corr. energy = -8.956450546302 + Nuclear repulsion energy = 9.207884749147 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031785 0.209047 -0.000000 -0.007443 -0.002790 + 2 H -0.000000 1.588182 -0.603003 0.000000 0.016998 0.000565 + 3 H 0.000000 -1.333987 -1.027761 -0.000000 -0.009556 0.002224 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 14.997083 + Kin. energy (a.u.): 62 0.000198 + Pot. energy (a.u.): 62 -76.009998 + Tot. energy (a.u.): 62 -76.009799 + Target temp. (K) : 62 200.00 + Current temp. (K) : 62 41.77 + Dipole (a.u.) : 62 1.851586E-15 1.257300E-01 -8.273661E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 7.6 + Time prior to 1st pass: 7.6 + Resetting Diis + + + Total DFT energy = -76.010084817227 + One electron energy = -123.106804095098 + Coulomb energy = 46.839561864128 + Exchange-Corr. energy = -8.957063531330 + Nuclear repulsion energy = 9.214220945072 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031680 0.209285 -0.000000 -0.006024 -0.002773 + 2 H -0.000000 1.584449 -0.604519 0.000000 0.015400 0.000926 + 3 H 0.000000 -1.331930 -1.030020 -0.000000 -0.009376 0.001847 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 15.238971 + Kin. energy (a.u.): 63 0.000292 + Pot. energy (a.u.): 63 -76.010085 + Tot. energy (a.u.): 63 -76.009793 + Target temp. (K) : 63 200.00 + Current temp. (K) : 63 61.50 + Dipole (a.u.) : 63 1.487005E-15 1.253313E-01 -8.286972E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 7.7 + Time prior to 1st pass: 7.7 + Resetting Diis + + + Total DFT energy = -76.010182465820 + One electron energy = -123.122725801897 + Coulomb energy = 46.847350209179 + Exchange-Corr. energy = -8.958098558409 + Nuclear repulsion energy = 9.223291685307 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031552 0.209535 -0.000000 -0.004343 -0.002983 + 2 H -0.000000 1.579829 -0.606102 0.000000 0.013366 0.001436 + 3 H 0.000000 -1.329335 -1.032405 -0.000000 -0.009023 0.001546 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 15.480860 + Kin. energy (a.u.): 64 0.000395 + Pot. energy (a.u.): 64 -76.010182 + Tot. energy (a.u.): 64 -76.009787 + Target temp. (K) : 64 200.00 + Current temp. (K) : 64 83.24 + Dipole (a.u.) : 64 3.594254E-15 1.249666E-01 -8.301409E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 7.8 + Time prior to 1st pass: 7.8 + Resetting Diis + + + Total DFT energy = -76.010282901293 + One electron energy = -123.142144513656 + Coulomb energy = 46.856369208294 + Exchange-Corr. energy = -8.959300349174 + Nuclear repulsion energy = 9.234792753244 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031409 0.209797 -0.000000 -0.002427 -0.003395 + 2 H -0.000000 1.574448 -0.607774 0.000000 0.010931 0.002085 + 3 H 0.000000 -1.326230 -1.034892 -0.000000 -0.008504 0.001310 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 15.722748 + Kin. energy (a.u.): 65 0.000500 + Pot. energy (a.u.): 65 -76.010283 + Tot. energy (a.u.): 65 -76.009783 + Target temp. (K) : 65 200.00 + Current temp. (K) : 65 105.34 + Dipole (a.u.) : 65 4.792958E-15 1.244804E-01 -8.317288E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 7.9 + Time prior to 1st pass: 7.9 + Resetting Diis + + + Total DFT energy = -76.010282905323 + One electron energy = -123.142015207569 + Coulomb energy = 46.856222011209 + Exchange-Corr. energy = -8.959282462206 + Nuclear repulsion energy = 9.234792753244 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = -0.0003051 Z = 0.0035713 + + Dipole moment 0.8409982466 A.U. + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.1245041878 DMYEFC 0.0000000000 + DMZ -0.8317311813 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8409982466 A.U. + + Dipole moment 2.1376204802 Debye(s) + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.3164604716 DMYEFC 0.0000000000 + DMZ -2.1140657717 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.1376204802 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 5.6773374706184090E-006 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 380.7690 -0.0000 -0.0000 + -0.0000 401.9847 1.3273 + -0.0000 1.3273 393.2195 + + Paramagnetic + -74.9447 -0.0000 -0.0000 + -0.0000 -40.6330 2.7859 + -0.0000 2.7859 -64.2524 + + Total Shielding Tensor + 305.8243 -0.0000 -0.0000 + -0.0000 361.3517 4.1132 + -0.0000 4.1132 328.9671 + + isotropic = 332.0477 + anisotropy = 44.7273 + + Principal Components and Axis System + 1 2 3 + 361.8659 328.4529 305.8243 + + 1 -0.0000 0.0000 1.0000 + 2 0.9923 -0.1241 0.0000 + 3 0.1241 0.9923 0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 8.1 + Time prior to 1st pass: 8.1 + Resetting Diis + + + Total DFT energy = -76.010378324758 + One electron energy = -123.165064686638 + Coulomb energy = 46.867073405576 + Exchange-Corr. energy = -8.960720038100 + Nuclear repulsion energy = 9.248332994403 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031256 0.210072 -0.000000 -0.000349 -0.003991 + 2 H -0.000000 1.568445 -0.609568 0.000000 0.008173 0.002843 + 3 H 0.000000 -1.322646 -1.037461 -0.000000 -0.007824 0.001148 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 15.964637 + Kin. energy (a.u.): 66 0.000599 + Pot. energy (a.u.): 66 -76.010378 + Tot. energy (a.u.): 66 -76.009779 + Target temp. (K) : 66 200.00 + Current temp. (K) : 66 126.18 + Dipole (a.u.) : 66 7.490736E-15 1.239736E-01 -8.334325E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 8.2 + Time prior to 1st pass: 8.2 + Resetting Diis + + + Total DFT energy = -76.010461710691 + One electron energy = -123.190650280468 + Coulomb energy = 46.879048144311 + Exchange-Corr. energy = -8.962304531864 + Nuclear repulsion energy = 9.263444957330 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031102 0.210362 -0.000000 0.001821 -0.004737 + 2 H -0.000000 1.561980 -0.611523 0.000000 0.005171 0.003678 + 3 H 0.000000 -1.318626 -1.040100 -0.000000 -0.006992 0.001059 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 16.206525 + Kin. energy (a.u.): 67 0.000685 + Pot. energy (a.u.): 67 -76.010462 + Tot. energy (a.u.): 67 -76.009776 + Target temp. (K) : 67 200.00 + Current temp. (K) : 67 144.31 + Dipole (a.u.) : 67 9.388958E-15 1.234737E-01 -8.352482E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 8.2 + Time prior to 1st pass: 8.2 + Resetting Diis + + + Total DFT energy = -76.010527604895 + One electron energy = -123.217961839282 + Coulomb energy = 46.891831793391 + Exchange-Corr. energy = -8.963994518116 + Nuclear repulsion energy = 9.279596959112 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030954 0.210668 -0.000000 0.004005 -0.005588 + 2 H -0.000000 1.555220 -0.613681 0.000000 0.002019 0.004552 + 3 H 0.000000 -1.314216 -1.042803 -0.000000 -0.006024 0.001036 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 16.448413 + Kin. energy (a.u.): 68 0.000753 + Pot. energy (a.u.): 68 -76.010528 + Tot. energy (a.u.): 68 -76.009774 + Target temp. (K) : 68 200.00 + Current temp. (K) : 68 158.62 + Dipole (a.u.) : 68 1.425711E-14 1.230095E-01 -8.371739E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 8.3 + Time prior to 1st pass: 8.3 + Resetting Diis + + + Total DFT energy = -76.010572742437 + One electron energy = -123.245981630826 + Coulomb energy = 46.904926917958 + Exchange-Corr. energy = -8.965726166879 + Nuclear repulsion energy = 9.296208137310 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030819 0.210994 -0.000000 0.006119 -0.006493 + 2 H -0.000000 1.548341 -0.616090 0.000000 -0.001179 0.005420 + 3 H 0.000000 -1.309473 -1.045565 -0.000000 -0.004940 0.001074 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 16.690302 + Kin. energy (a.u.): 69 0.000800 + Pot. energy (a.u.): 69 -76.010573 + Tot. energy (a.u.): 69 -76.009772 + Target temp. (K) : 69 200.00 + Current temp. (K) : 69 168.48 + Dipole (a.u.) : 69 2.310386E-14 1.226088E-01 -8.392092E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 8.4 + Time prior to 1st pass: 8.4 + Resetting Diis + + + Total DFT energy = -76.010596397585 + One electron energy = -123.273641946272 + Coulomb energy = 46.917811016853 + Exchange-Corr. energy = -8.967432408198 + Nuclear repulsion energy = 9.312666940032 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030706 0.211342 -0.000000 0.008073 -0.007391 + 2 H -0.000000 1.541520 -0.618796 0.000000 -0.004313 0.006232 + 3 H 0.000000 -1.304456 -1.048389 -0.000000 -0.003761 0.001160 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 16.932190 + Kin. energy (a.u.): 70 0.000825 + Pot. energy (a.u.): 70 -76.010596 + Tot. energy (a.u.): 70 -76.009771 + Target temp. (K) : 70 200.00 + Current temp. (K) : 70 173.77 + Dipole (a.u.) : 70 2.621056E-14 1.222987E-01 -8.413541E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 8.5 + Time prior to 1st pass: 8.5 + Resetting Diis + + + Total DFT energy = -76.010596401998 + One electron energy = -123.273501882490 + Coulomb energy = 46.917651370553 + Exchange-Corr. energy = -8.967412830093 + Nuclear repulsion energy = 9.312666940032 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = -0.0008582 Z = 0.0023553 + + Dipole moment 0.8502057835 A.U. + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.1223237898 DMYEFC 0.0000000000 + DMZ -0.8413600684 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8502057835 A.U. + + Dipole moment 2.1610238815 Debye(s) + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.3109184109 DMYEFC 0.0000000000 + DMZ -2.1385401465 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.1610238815 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 6.0718332304671621E-006 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 380.6437 -0.0000 -0.0000 + -0.0000 401.8745 1.3035 + -0.0000 1.3035 393.3012 + + Paramagnetic + -69.6164 -0.0000 -0.0000 + -0.0000 -37.7527 5.3088 + -0.0000 5.3088 -61.0294 + + Total Shielding Tensor + 311.0273 -0.0000 -0.0000 + -0.0000 364.1218 6.6123 + -0.0000 6.6123 332.2718 + + isotropic = 335.8069 + anisotropy = 44.4496 + + Principal Components and Axis System + 1 2 3 + 365.4400 330.9536 311.0273 + + 1 -0.0000 0.0000 1.0000 + 2 0.9807 -0.1955 0.0000 + 3 0.1955 0.9807 0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 8.7 + Time prior to 1st pass: 8.7 + Resetting Diis + + + Total DFT energy = -76.010600388965 + One electron energy = -123.299863648414 + Coulomb energy = 46.929955728217 + Exchange-Corr. energy = -8.969045367160 + Nuclear repulsion energy = 9.328352898392 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030620 0.211716 -0.000000 0.009780 -0.008216 + 2 H -0.000000 1.534929 -0.621844 0.000000 -0.007267 0.006935 + 3 H 0.000000 -1.299231 -1.051278 -0.000000 -0.002513 0.001281 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 17.174079 + Kin. energy (a.u.): 71 0.000831 + Pot. energy (a.u.): 71 -76.010600 + Tot. energy (a.u.): 71 -76.009770 + Target temp. (K) : 71 200.00 + Current temp. (K) : 71 174.91 + Dipole (a.u.) : 71 3.113837E-14 1.221034E-01 -8.436090E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 8.8 + Time prior to 1st pass: 8.8 + Resetting Diis + + + Total DFT energy = -76.010588711423 + One electron energy = -123.323602808747 + Coulomb energy = 46.940852972420 + Exchange-Corr. energy = -8.970499868269 + Nuclear repulsion energy = 9.342660993173 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030567 0.212119 -0.000000 0.011154 -0.008899 + 2 H -0.000000 1.528729 -0.625271 0.000000 -0.009930 0.007479 + 3 H 0.000000 -1.293865 -1.054238 -0.000000 -0.001224 0.001421 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 17.415967 + Kin. energy (a.u.): 72 0.000821 + Pot. energy (a.u.): 72 -76.010589 + Tot. energy (a.u.): 72 -76.009768 + Target temp. (K) : 72 200.00 + Current temp. (K) : 72 172.79 + Dipole (a.u.) : 72 3.849781E-14 1.220423E-01 -8.459735E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 8.9 + Time prior to 1st pass: 8.9 + Resetting Diis + + + Total DFT energy = -76.010566831185 + One electron energy = -123.343887332261 + Coulomb energy = 46.950027879445 + Exchange-Corr. energy = -8.971734779534 + Nuclear repulsion energy = 9.355027401165 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030553 0.212552 -0.000000 0.012122 -0.009373 + 2 H -0.000000 1.523065 -0.629108 0.000000 -0.012198 0.007811 + 3 H 0.000000 -1.288428 -1.057279 -0.000000 0.000076 0.001562 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 17.657856 + Kin. energy (a.u.): 73 0.000801 + Pot. energy (a.u.): 73 -76.010567 + Tot. energy (a.u.): 73 -76.009766 + Target temp. (K) : 73 200.00 + Current temp. (K) : 73 168.56 + Dipole (a.u.) : 73 4.905418E-14 1.221321E-01 -8.484460E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 8.9 + Time prior to 1st pass: 8.9 + Resetting Diis + + + Total DFT energy = -76.010540724829 + One electron energy = -123.358955849367 + Coulomb energy = 46.956032684025 + Exchange-Corr. energy = -8.972572655989 + Nuclear repulsion energy = 9.364955096502 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030580 0.213018 -0.000000 0.012628 -0.009566 + 2 H -0.000000 1.518060 -0.633375 0.000000 -0.013986 0.007886 + 3 H 0.000000 -1.282990 -1.060407 -0.000000 0.001358 0.001680 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 17.899744 + Kin. energy (a.u.): 74 0.000777 + Pot. energy (a.u.): 74 -76.010541 + Tot. energy (a.u.): 74 -76.009764 + Target temp. (K) : 74 200.00 + Current temp. (K) : 74 163.47 + Dipole (a.u.) : 74 5.714739E-14 1.223639E-01 -8.510500E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 9.0 + Time prior to 1st pass: 9.0 + Resetting Diis + + + Total DFT energy = -76.010515915215 + One electron energy = -123.370289760693 + Coulomb energy = 46.961001653545 + Exchange-Corr. energy = -8.973265792240 + Nuclear repulsion energy = 9.372037984173 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030651 0.213517 -0.000000 0.012629 -0.009442 + 2 H -0.000000 1.513811 -0.638075 0.000000 -0.015217 0.007676 + 3 H 0.000000 -1.277620 -1.063631 -0.000000 0.002589 0.001766 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 18.141632 + Kin. energy (a.u.): 75 0.000754 + Pot. energy (a.u.): 75 -76.010516 + Tot. energy (a.u.): 75 -76.009762 + Target temp. (K) : 75 200.00 + Current temp. (K) : 75 158.68 + Dipole (a.u.) : 75 7.541369E-14 1.227944E-01 -8.537347E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 9.1 + Time prior to 1st pass: 9.1 + Resetting Diis + + + Total DFT energy = -76.010515922892 + One electron energy = -123.370579336929 + Coulomb energy = 46.961334619202 + Exchange-Corr. energy = -8.973309189339 + Nuclear repulsion energy = 9.372037984173 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = -0.0009015 Z = 0.0006433 + + Dipole moment 0.8624840253 A.U. + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.1227925792 DMYEFC 0.0000000000 + DMZ -0.8536982349 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8624840253 A.U. + + Dipole moment 2.1922322950 Debye(s) + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.3121099636 DMYEFC 0.0000000000 + DMZ -2.1699008747 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.1922322950 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 4.1301559894803206E-005 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 380.4106 -0.0000 -0.0000 + -0.0000 401.6646 1.2604 + -0.0000 1.2604 393.3652 + + Paramagnetic + -64.8108 -0.0000 -0.0000 + -0.0000 -35.4099 6.4380 + -0.0000 6.4380 -59.6218 + + Total Shielding Tensor + 315.5998 -0.0000 -0.0000 + -0.0000 366.2547 7.6983 + -0.0000 7.6983 333.7434 + + isotropic = 338.5326 + anisotropy = 44.1792 + + Principal Components and Axis System + 1 2 3 + 367.9855 332.0126 315.5998 + + 1 -0.0000 0.0000 1.0000 + 2 0.9756 -0.2193 0.0000 + 3 0.2193 0.9756 -0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 9.3 + Time prior to 1st pass: 9.3 + Resetting Diis + + + Total DFT energy = -76.010496417604 + One electron energy = -123.376055633849 + Coulomb energy = 46.963182156837 + Exchange-Corr. energy = -8.973603105327 + Nuclear repulsion energy = 9.375980164735 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030765 0.214050 -0.000000 0.012120 -0.008962 + 2 H -0.000000 1.510385 -0.643200 0.000000 -0.015860 0.007162 + 3 H 0.000000 -1.272384 -1.066955 -0.000000 0.003740 0.001800 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 18.383521 + Kin. energy (a.u.): 76 0.000736 + Pot. energy (a.u.): 76 -76.010496 + Tot. energy (a.u.): 76 -76.009760 + Target temp. (K) : 76 200.00 + Current temp. (K) : 76 155.02 + Dipole (a.u.) : 76 1.034931E-13 1.233675E-01 -8.564766E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 9.4 + Time prior to 1st pass: 9.4 + Resetting Diis + + + Total DFT energy = -76.010484183394 + One electron energy = -123.375561610264 + Coulomb energy = 46.961985267422 + Exchange-Corr. energy = -8.973517708833 + Nuclear repulsion energy = 9.376609868281 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030921 0.214614 -0.000000 0.011117 -0.008091 + 2 H -0.000000 1.507818 -0.648722 0.000000 -0.015901 0.006336 + 3 H 0.000000 -1.267344 -1.070381 -0.000000 0.004785 0.001755 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 18.625409 + Kin. energy (a.u.): 77 0.000726 + Pot. energy (a.u.): 77 -76.010484 + Tot. energy (a.u.): 77 -76.009758 + Target temp. (K) : 77 200.00 + Current temp. (K) : 77 152.90 + Dipole (a.u.) : 77 1.414191E-13 1.240660E-01 -8.592868E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 9.5 + Time prior to 1st pass: 9.5 + Resetting Diis + + + Total DFT energy = -76.010478757532 + One electron energy = -123.369277425468 + Coulomb energy = 46.957976393464 + Exchange-Corr. energy = -8.973066536016 + Nuclear repulsion energy = 9.373888810488 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031115 0.215206 -0.000000 0.009656 -0.006823 + 2 H -0.000000 1.506113 -0.654598 0.000000 -0.015356 0.005205 + 3 H 0.000000 -1.262557 -1.073909 -0.000000 0.005700 0.001619 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 18.867298 + Kin. energy (a.u.): 78 0.000723 + Pot. energy (a.u.): 78 -76.010479 + Tot. energy (a.u.): 78 -76.009756 + Target temp. (K) : 78 200.00 + Current temp. (K) : 78 152.19 + Dipole (a.u.) : 78 1.819619E-13 1.248989E-01 -8.621704E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 9.6 + Time prior to 1st pass: 9.6 + Resetting Diis + + + Total DFT energy = -76.010477488649 + One electron energy = -123.357581302795 + Coulomb energy = 46.951490029133 + Exchange-Corr. energy = -8.972299600647 + Nuclear repulsion energy = 9.367913385659 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031343 0.215823 -0.000000 0.007807 -0.005178 + 2 H -0.000000 1.505243 -0.660767 0.000000 -0.014273 0.003800 + 3 H 0.000000 -1.258073 -1.077530 -0.000000 0.006466 0.001378 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 19.109186 + Kin. energy (a.u.): 79 0.000724 + Pot. energy (a.u.): 79 -76.010477 + Tot. energy (a.u.): 79 -76.009754 + Target temp. (K) : 79 200.00 + Current temp. (K) : 79 152.34 + Dipole (a.u.) : 79 2.405573E-13 1.258150E-01 -8.650694E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 9.6 + Time prior to 1st pass: 9.6 + Resetting Diis + + + Total DFT energy = -76.010476040435 + One electron energy = -123.340341114821 + Coulomb energy = 46.942120329539 + Exchange-Corr. energy = -8.971162534784 + Nuclear repulsion energy = 9.358907279630 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031597 0.216459 -0.000000 0.005648 -0.003182 + 2 H -0.000000 1.505148 -0.667152 0.000000 -0.012717 0.002157 + 3 H 0.000000 -1.253934 -1.081232 -0.000000 0.007069 0.001025 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 19.351075 + Kin. energy (a.u.): 80 0.000724 + Pot. energy (a.u.): 80 -76.010476 + Tot. energy (a.u.): 80 -76.009752 + Target temp. (K) : 80 200.00 + Current temp. (K) : 80 152.45 + Dipole (a.u.) : 80 2.454006E-13 1.268224E-01 -8.679913E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 9.7 + Time prior to 1st pass: 9.7 + Resetting Diis + + + Total DFT energy = -76.010476040760 + One electron energy = -123.340337065350 + Coulomb energy = 46.942116943426 + Exchange-Corr. energy = -8.971163198467 + Nuclear repulsion energy = 9.358907279630 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = -0.0001565 Z = -0.0016716 + + Dipole moment 0.8772061271 A.U. + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.1268222839 DMYEFC 0.0000000000 + DMZ -0.8679900332 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8772061271 A.U. + + Dipole moment 2.2296524282 Debye(s) + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.3223525286 DMYEFC 0.0000000000 + DMZ -2.2062272771 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.2296524282 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 1.2719702441717464E-006 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 380.0211 -0.0000 -0.0000 + -0.0000 401.2991 1.2030 + -0.0000 1.2030 393.3577 + + Paramagnetic + -63.0855 -0.0000 -0.0000 + -0.0000 -35.6707 5.3895 + -0.0000 5.3895 -62.4502 + + Total Shielding Tensor + 316.9356 -0.0000 -0.0000 + -0.0000 365.6284 6.5925 + -0.0000 6.5925 330.9075 + + isotropic = 337.8239 + anisotropy = 43.5213 + + Principal Components and Axis System + 1 2 3 + 366.8380 329.6980 316.9356 + + 1 -0.0000 0.0000 1.0000 + 2 0.9836 -0.1805 0.0000 + 3 0.1805 0.9836 -0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 9.9 + Time prior to 1st pass: 9.9 + Resetting Diis + + + Total DFT energy = -76.010469274963 + One electron energy = -123.318391576747 + Coulomb energy = 46.930442879406 + Exchange-Corr. energy = -8.969729322985 + Nuclear repulsion energy = 9.347208745362 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031872 0.217106 -0.000000 0.003275 -0.000884 + 2 H -0.000000 1.505746 -0.673665 0.000000 -0.010778 0.000330 + 3 H 0.000000 -1.250173 -1.084996 -0.000000 0.007503 0.000555 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 19.592963 + Kin. energy (a.u.): 81 0.000719 + Pot. energy (a.u.): 81 -76.010469 + Tot. energy (a.u.): 81 -76.009750 + Target temp. (K) : 81 200.00 + Current temp. (K) : 81 151.44 + Dipole (a.u.) : 81 2.617227E-13 1.278750E-01 -8.708915E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 10.0 + Time prior to 1st pass: 10.0 + Resetting Diis + + + Total DFT energy = -76.010452193304 + One electron energy = -123.292494134268 + Coulomb energy = 46.916839467748 + Exchange-Corr. energy = -8.968048504665 + Nuclear repulsion energy = 9.333250977881 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032158 0.217758 -0.000000 0.000790 0.001654 + 2 H -0.000000 1.506932 -0.680207 0.000000 -0.008555 -0.001624 + 3 H 0.000000 -1.246816 -1.088796 -0.000000 0.007765 -0.000030 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 19.834851 + Kin. energy (a.u.): 82 0.000704 + Pot. energy (a.u.): 82 -76.010452 + Tot. energy (a.u.): 82 -76.009748 + Target temp. (K) : 82 200.00 + Current temp. (K) : 82 148.29 + Dipole (a.u.) : 82 2.927955E-13 1.289416E-01 -8.737394E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 10.1 + Time prior to 1st pass: 10.1 + Resetting Diis + + + Total DFT energy = -76.010420837862 + One electron energy = -123.263539624180 + Coulomb energy = 46.901756281758 + Exchange-Corr. energy = -8.966176779400 + Nuclear repulsion energy = 9.317539283961 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032448 0.218405 -0.000000 -0.001708 0.004364 + 2 H -0.000000 1.508586 -0.686671 0.000000 -0.006152 -0.003642 + 3 H 0.000000 -1.243875 -1.092601 -0.000000 0.007860 -0.000723 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 20.076740 + Kin. energy (a.u.): 83 0.000676 + Pot. energy (a.u.): 83 -76.010421 + Tot. energy (a.u.): 83 -76.009745 + Target temp. (K) : 83 200.00 + Current temp. (K) : 83 142.21 + Dipole (a.u.) : 83 3.391153E-13 1.299918E-01 -8.765031E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 10.2 + Time prior to 1st pass: 10.2 + Resetting Diis + + + Total DFT energy = -76.010372983493 + One electron energy = -123.232506485785 + Coulomb energy = 46.885683185151 + Exchange-Corr. energy = -8.964176353476 + Nuclear repulsion energy = 9.300626670617 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032732 0.219038 -0.000000 -0.004127 0.007173 + 2 H -0.000000 1.510579 -0.692950 0.000000 -0.003672 -0.005661 + 3 H 0.000000 -1.241357 -1.096375 -0.000000 0.007798 -0.001512 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 20.318628 + Kin. energy (a.u.): 84 0.000631 + Pot. energy (a.u.): 84 -76.010373 + Tot. energy (a.u.): 84 -76.009742 + Target temp. (K) : 84 200.00 + Current temp. (K) : 84 132.77 + Dipole (a.u.) : 84 4.008560E-13 1.309973E-01 -8.791509E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 10.3 + Time prior to 1st pass: 10.3 + Resetting Diis + + + Total DFT energy = -76.010308530277 + One electron energy = -123.200418582625 + Coulomb energy = 46.869132707890 + Exchange-Corr. energy = -8.962112254480 + Nuclear repulsion energy = 9.283089598939 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033003 0.219649 -0.000000 -0.006385 0.010006 + 2 H -0.000000 1.512777 -0.698936 0.000000 -0.001211 -0.007624 + 3 H 0.000000 -1.239257 -1.100075 -0.000000 0.007595 -0.002382 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 20.560517 + Kin. energy (a.u.): 85 0.000570 + Pot. energy (a.u.): 85 -76.010309 + Tot. energy (a.u.): 85 -76.009739 + Target temp. (K) : 85 200.00 + Current temp. (K) : 85 119.97 + Dipole (a.u.) : 85 4.796419E-13 1.319327E-01 -8.816517E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 10.4 + Time prior to 1st pass: 10.4 + Resetting Diis + + + Total DFT energy = -76.010308530739 + One electron energy = -123.200414691463 + Coulomb energy = 46.869129835863 + Exchange-Corr. energy = -8.962113274077 + Nuclear repulsion energy = 9.283089598939 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = 0.0009497 Z = -0.0041823 + + Dipole moment 0.8914679907 A.U. + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.1319329402 DMYEFC 0.0000000000 + DMZ -0.8816512223 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8914679907 A.U. + + Dipole moment 2.2659027436 Debye(s) + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.3353426194 DMYEFC 0.0000000000 + DMZ -2.2409508186 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.2659027436 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 1.5267444379628195E-006 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 379.5603 -0.0000 -0.0000 + -0.0000 400.8641 1.1440 + -0.0000 1.1440 393.2829 + + Paramagnetic + -64.5128 -0.0000 -0.0000 + -0.0000 -38.6795 3.1177 + -0.0000 3.1177 -68.6555 + + Total Shielding Tensor + 315.0475 -0.0000 -0.0000 + -0.0000 362.1845 4.2617 + -0.0000 4.2617 324.6274 + + isotropic = 333.9531 + anisotropy = 43.0634 + + Principal Components and Axis System + 1 2 3 + 362.6621 324.1499 315.0475 + + 1 -0.0000 0.0000 1.0000 + 2 0.9938 -0.1114 0.0000 + 3 0.1114 0.9938 0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 10.6 + Time prior to 1st pass: 10.6 + Resetting Diis + + + Total DFT energy = -76.010229568635 + One electron energy = -123.168304962234 + Coulomb energy = 46.852620014152 + Exchange-Corr. energy = -8.960049782927 + Nuclear repulsion energy = 9.265505162374 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033253 0.220227 -0.000000 -0.008415 0.012787 + 2 H -0.000000 1.515048 -0.704527 0.000000 0.001144 -0.009476 + 3 H 0.000000 -1.237565 -1.103658 -0.000000 0.007271 -0.003311 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 20.802405 + Kin. energy (a.u.): 86 0.000495 + Pot. energy (a.u.): 86 -76.010230 + Tot. energy (a.u.): 86 -76.009734 + Target temp. (K) : 86 200.00 + Current temp. (K) : 86 104.29 + Dipole (a.u.) : 86 5.770903E-13 1.327767E-01 -8.839763E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 10.6 + Time prior to 1st pass: 10.6 + Resetting Diis + + + Total DFT energy = -76.010140140915 + One electron energy = -123.137162818933 + Coulomb energy = 46.836644465531 + Exchange-Corr. energy = -8.958052182527 + Nuclear repulsion energy = 9.248430395014 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033475 0.220763 -0.000000 -0.010163 0.015449 + 2 H -0.000000 1.517268 -0.709627 0.000000 0.003317 -0.011171 + 3 H 0.000000 -1.236261 -1.107077 -0.000000 0.006846 -0.004278 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 21.044294 + Kin. energy (a.u.): 87 0.000411 + Pot. energy (a.u.): 87 -76.010140 + Tot. energy (a.u.): 87 -76.009729 + Target temp. (K) : 87 200.00 + Current temp. (K) : 87 86.59 + Dipole (a.u.) : 87 6.976535E-13 1.335121E-01 -8.860981E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 10.7 + Time prior to 1st pass: 10.7 + Resetting Diis + + + Total DFT energy = -76.010045759820 + One electron energy = -123.107923711957 + Coulomb energy = 46.821672577225 + Exchange-Corr. energy = -8.956178485291 + Nuclear repulsion energy = 9.232383860202 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033663 0.221250 -0.000000 -0.011591 0.017927 + 2 H -0.000000 1.519321 -0.714150 0.000000 0.005245 -0.012669 + 3 H 0.000000 -1.235323 -1.110285 -0.000000 0.006346 -0.005258 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 21.286182 + Kin. energy (a.u.): 88 0.000323 + Pot. energy (a.u.): 88 -76.010046 + Tot. energy (a.u.): 88 -76.009723 + Target temp. (K) : 88 200.00 + Current temp. (K) : 88 68.04 + Dipole (a.u.) : 88 8.458697E-13 1.341259E-01 -8.879934E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 10.8 + Time prior to 1st pass: 10.8 + Resetting Diis + + + Total DFT energy = -76.009952765284 + One electron energy = -123.081423014620 + Coulomb energy = 46.808122750188 + Exchange-Corr. energy = -8.954481606092 + Nuclear repulsion energy = 9.217829105241 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033813 0.221681 -0.000000 -0.012673 0.020167 + 2 H -0.000000 1.521107 -0.718024 0.000000 0.006881 -0.013940 + 3 H 0.000000 -1.234722 -1.113237 -0.000000 0.005793 -0.006227 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 21.528071 + Kin. energy (a.u.): 89 0.000237 + Pot. energy (a.u.): 89 -76.009953 + Tot. energy (a.u.): 89 -76.009715 + Target temp. (K) : 89 200.00 + Current temp. (K) : 89 49.97 + Dipole (a.u.) : 89 1.030256E-12 1.346091E-01 -8.896427E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 10.9 + Time prior to 1st pass: 10.9 + Resetting Diis + + + Total DFT energy = -76.009867601867 + One electron energy = -123.058370208736 + Coulomb energy = 46.796350194923 + Exchange-Corr. energy = -8.953006455104 + Nuclear repulsion energy = 9.205158867050 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033922 0.222048 -0.000000 -0.013394 0.022123 + 2 H -0.000000 1.522543 -0.721193 0.000000 0.008185 -0.014962 + 3 H 0.000000 -1.234430 -1.115892 -0.000000 0.005209 -0.007161 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 21.769959 + Kin. energy (a.u.): 90 0.000160 + Pot. energy (a.u.): 90 -76.009868 + Tot. energy (a.u.): 90 -76.009707 + Target temp. (K) : 90 200.00 + Current temp. (K) : 90 33.72 + Dipole (a.u.) : 90 1.074793E-12 1.349563E-01 -8.910310E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 11.0 + Time prior to 1st pass: 11.0 + Resetting Diis + + + Total DFT energy = -76.009867602053 + One electron energy = -123.058368273175 + Coulomb energy = 46.796349057284 + Exchange-Corr. energy = -8.953007253212 + Nuclear repulsion energy = 9.205158867050 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = 0.0016734 Z = -0.0060705 + + Dipole moment 0.9011933654 A.U. + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.1349564001 DMYEFC 0.0000000000 + DMZ -0.8910310050 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.9011933654 A.U. + + Dipole moment 2.2906223671 Debye(s) + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.3430275461 DMYEFC 0.0000000000 + DMZ -2.2647920283 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.2906223671 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 9.7995572447546759E-007 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 379.2048 -0.0000 -0.0000 + -0.0000 400.5318 1.1012 + -0.0000 1.1012 393.2007 + + Paramagnetic + -66.8886 -0.0000 -0.0000 + -0.0000 -42.3468 1.6074 + -0.0000 1.6074 -74.3987 + + Total Shielding Tensor + 312.3161 -0.0000 -0.0000 + -0.0000 358.1850 2.7086 + -0.0000 2.7086 318.8020 + + isotropic = 329.7677 + anisotropy = 42.9040 + + Principal Components and Axis System + 1 2 3 + 358.3704 318.6166 312.3161 + + 1 -0.0000 -0.0000 1.0000 + 2 0.9977 -0.0683 0.0000 + 3 0.0683 0.9977 0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 11.2 + Time prior to 1st pass: 11.2 + Resetting Diis + + + Total DFT energy = -76.009796089934 + One electron energy = -123.039216941725 + Coulomb energy = 46.786513142848 + Exchange-Corr. energy = -8.951770214555 + Nuclear repulsion energy = 9.194677923498 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033987 0.222347 -0.000000 -0.013748 0.023763 + 2 H -0.000000 1.523563 -0.723616 0.000000 0.009134 -0.015719 + 3 H 0.000000 -1.234418 -1.118219 -0.000000 0.004614 -0.008044 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 22.011847 + Kin. energy (a.u.): 91 0.000097 + Pot. energy (a.u.): 91 -76.009796 + Tot. energy (a.u.): 91 -76.009699 + Target temp. (K) : 91 200.00 + Current temp. (K) : 91 20.48 + Dipole (a.u.) : 91 1.121350E-12 1.351701E-01 -8.921641E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 11.3 + Time prior to 1st pass: 11.3 + Resetting Diis + + + Total DFT energy = -76.009742800941 + One electron energy = -123.024540694065 + Coulomb energy = 46.779050243795 + Exchange-Corr. energy = -8.950834704295 + Nuclear repulsion energy = 9.186582353624 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.034007 0.222576 -0.000000 -0.013729 0.025062 + 2 H -0.000000 1.524121 -0.725274 0.000000 0.009710 -0.016200 + 3 H 0.000000 -1.234663 -1.120202 -0.000000 0.004019 -0.008862 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 22.253736 + Kin. energy (a.u.): 92 0.000053 + Pot. energy (a.u.): 92 -76.009743 + Tot. energy (a.u.): 92 -76.009690 + Target temp. (K) : 92 200.00 + Current temp. (K) : 92 11.16 + Dipole (a.u.) : 92 1.224153E-12 1.352345E-01 -8.930063E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 11.3 + Time prior to 1st pass: 11.3 + Resetting Diis + + + Total DFT energy = -76.009710666813 + One electron energy = -123.015103979307 + Coulomb energy = 46.774735342243 + Exchange-Corr. energy = -8.950285874547 + Nuclear repulsion energy = 9.180943844799 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033979 0.222736 -0.000000 -0.013319 0.026035 + 2 H -0.000000 1.524177 -0.726157 0.000000 0.009901 -0.016404 + 3 H 0.000000 -1.235157 -1.121858 -0.000000 0.003417 -0.009632 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 22.495624 + Kin. energy (a.u.): 93 0.000030 + Pot. energy (a.u.): 93 -76.009711 + Tot. energy (a.u.): 93 -76.009681 + Target temp. (K) : 93 200.00 + Current temp. (K) : 93 6.34 + Dipole (a.u.) : 93 1.271350E-12 1.351261E-01 -8.936313E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 11.4 + Time prior to 1st pass: 11.4 + Resetting Diis + + + Total DFT energy = -76.009702196605 + One electron energy = -123.009191033931 + Coulomb energy = 46.771522108590 + Exchange-Corr. energy = -8.949885985153 + Nuclear repulsion energy = 9.177852713889 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033898 0.222826 -0.000000 -0.012458 0.026649 + 2 H -0.000000 1.523658 -0.726221 0.000000 0.009660 -0.016294 + 3 H 0.000000 -1.235935 -1.123222 -0.000000 0.002797 -0.010355 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 22.737513 + Kin. energy (a.u.): 94 0.000031 + Pot. energy (a.u.): 94 -76.009702 + Tot. energy (a.u.): 94 -76.009671 + Target temp. (K) : 94 200.00 + Current temp. (K) : 94 6.50 + Dipole (a.u.) : 94 1.468994E-12 1.348541E-01 -8.939168E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 11.5 + Time prior to 1st pass: 11.5 + Resetting Diis + + + Total DFT energy = -76.009721066579 + One electron energy = -123.008864385674 + Coulomb energy = 46.771130194122 + Exchange-Corr. energy = -8.949840964749 + Nuclear repulsion energy = 9.177854089723 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033756 0.222832 -0.000000 -0.011113 0.026842 + 2 H -0.000000 1.522486 -0.725336 0.000000 0.008934 -0.015837 + 3 H 0.000000 -1.237005 -1.124198 -0.000000 0.002179 -0.011005 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 22.979401 + Kin. energy (a.u.): 95 0.000059 + Pot. energy (a.u.): 95 -76.009721 + Tot. energy (a.u.): 95 -76.009662 + Target temp. (K) : 95 200.00 + Current temp. (K) : 95 12.35 + Dipole (a.u.) : 95 1.969315E-12 1.344672E-01 -8.938897E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 11.6 + Time prior to 1st pass: 11.6 + Resetting Diis + + + Total DFT energy = -76.009721074000 + One electron energy = -123.008877839340 + Coulomb energy = 46.771145301300 + Exchange-Corr. energy = -8.949842625683 + Nuclear repulsion energy = 9.177854089723 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = 0.0015429 Z = -0.0066879 + + Dipole moment 0.9039432901 A.U. + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.1345007436 DMYEFC 0.0000000000 + DMZ -0.8938808767 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.9039432901 A.U. + + Dipole moment 2.2976120314 Debye(s) + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.3418693740 DMYEFC 0.0000000000 + DMZ -2.2720357343 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.2976120314 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 1.4608634555401085E-005 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 379.0966 -0.0000 -0.0000 + -0.0000 400.4299 1.0918 + -0.0000 1.0918 393.1726 + + Paramagnetic + -67.8262 -0.0000 -0.0000 + -0.0000 -44.0862 2.4442 + -0.0000 2.4442 -75.9108 + + Total Shielding Tensor + 311.2704 -0.0000 -0.0000 + -0.0000 356.3438 3.5361 + -0.0000 3.5361 317.2618 + + isotropic = 328.2920 + anisotropy = 42.5537 + + Principal Components and Axis System + 1 2 3 + 356.6611 316.9444 311.2704 + + 1 -0.0000 -0.0000 1.0000 + 2 0.9960 -0.0894 0.0000 + 3 0.0894 0.9960 0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 11.8 + Time prior to 1st pass: 11.8 + Resetting Diis + + + Total DFT energy = -76.009766330821 + One electron energy = -123.014861391551 + Coulomb energy = 46.773966480217 + Exchange-Corr. energy = -8.950200981895 + Nuclear repulsion energy = 9.181329562408 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033564 0.222742 -0.000000 -0.009339 0.026540 + 2 H -0.000000 1.520716 -0.723485 0.000000 0.007722 -0.015026 + 3 H 0.000000 -1.238283 -1.124629 -0.000000 0.001617 -0.011514 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 23.221290 + Kin. energy (a.u.): 96 0.000112 + Pot. energy (a.u.): 96 -76.009766 + Tot. energy (a.u.): 96 -76.009654 + Target temp. (K) : 96 200.00 + Current temp. (K) : 96 23.64 + Dipole (a.u.) : 96 2.406111E-12 1.338132E-01 -8.935177E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 11.9 + Time prior to 1st pass: 11.9 + Resetting Diis + + + Total DFT energy = -76.009832894218 + One electron energy = -123.028159202985 + Coulomb energy = 46.781169037031 + Exchange-Corr. energy = -8.951097694870 + Nuclear repulsion energy = 9.188254966606 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033332 0.222557 -0.000000 -0.007267 0.025733 + 2 H -0.000000 1.518450 -0.720730 0.000000 0.006100 -0.013911 + 3 H 0.000000 -1.239699 -1.124438 -0.000000 0.001167 -0.011823 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 23.463178 + Kin. energy (a.u.): 97 0.000186 + Pot. energy (a.u.): 97 -76.009833 + Tot. energy (a.u.): 97 -76.009646 + Target temp. (K) : 97 200.00 + Current temp. (K) : 97 39.25 + Dipole (a.u.) : 97 3.592795E-12 1.332069E-01 -8.927836E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 12.0 + Time prior to 1st pass: 12.0 + Resetting Diis + + + Total DFT energy = -76.009913803849 + One electron energy = -123.046504260677 + Coulomb energy = 46.790426478592 + Exchange-Corr. energy = -8.952256561929 + Nuclear repulsion energy = 9.198420540166 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033070 0.222278 -0.000000 -0.004930 0.024422 + 2 H -0.000000 1.515801 -0.717153 0.000000 0.004090 -0.012505 + 3 H 0.000000 -1.241208 -1.123593 -0.000000 0.000839 -0.011917 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 23.705066 + Kin. energy (a.u.): 98 0.000274 + Pot. energy (a.u.): 98 -76.009914 + Tot. energy (a.u.): 98 -76.009640 + Target temp. (K) : 98 200.00 + Current temp. (K) : 98 57.71 + Dipole (a.u.) : 98 5.087179E-12 1.324196E-01 -8.917129E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 12.0 + Time prior to 1st pass: 12.0 + Resetting Diis + + + Total DFT energy = -76.010001326895 + One electron energy = -123.070327165960 + Coulomb energy = 46.802611771520 + Exchange-Corr. energy = -8.953783369633 + Nuclear repulsion energy = 9.211497437179 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032788 0.221912 -0.000000 -0.002408 0.022634 + 2 H -0.000000 1.512895 -0.712846 0.000000 0.001762 -0.010851 + 3 H 0.000000 -1.242782 -1.122084 -0.000000 0.000646 -0.011783 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 23.946955 + Kin. energy (a.u.): 99 0.000368 + Pot. energy (a.u.): 99 -76.010001 + Tot. energy (a.u.): 99 -76.009634 + Target temp. (K) : 99 200.00 + Current temp. (K) : 99 77.37 + Dipole (a.u.) : 99 6.843869E-12 1.315281E-01 -8.902971E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 12.1 + Time prior to 1st pass: 12.1 + Resetting Diis + + + Total DFT energy = -76.010087824564 + One electron energy = -123.098651860700 + Coulomb energy = 46.817105764880 + Exchange-Corr. energy = -8.955599206855 + Nuclear repulsion energy = 9.227057478111 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032495 0.221464 -0.000000 0.000218 0.020414 + 2 H -0.000000 1.509870 -0.707912 0.000000 -0.000811 -0.008997 + 3 H 0.000000 -1.244404 -1.119919 -0.000000 0.000593 -0.011417 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 24.188843 + Kin. energy (a.u.): 100 0.000459 + Pot. energy (a.u.): 100 -76.010088 + Tot. energy (a.u.): 100 -76.009629 + Target temp. (K) : 100 200.00 + Current temp. (K) : 100 96.63 + Dipole (a.u.) : 100 7.370917E-12 1.305794E-01 -8.885609E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 12.2 + Time prior to 1st pass: 12.2 + Resetting Diis + + + Total DFT energy = -76.010087824938 + One electron energy = -123.098656848701 + Coulomb energy = 46.817110202916 + Exchange-Corr. energy = -8.955598657264 + Nuclear repulsion energy = 9.227057478111 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = 0.0005503 Z = -0.0056116 + + Dipole moment 0.8981049768 A.U. + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.1305795207 DMYEFC 0.0000000000 + DMZ -0.8885614993 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8981049768 A.U. + + Dipole moment 2.2827724070 Debye(s) + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.3319025442 DMYEFC 0.0000000000 + DMZ -2.2585151235 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.2827724070 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 1.5174932762933682E-006 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 379.3151 -0.0000 -0.0000 + -0.0000 400.6316 1.1234 + -0.0000 1.1234 393.2267 + + Paramagnetic + -66.2652 -0.0000 -0.0000 + -0.0000 -42.2869 5.4507 + -0.0000 5.4507 -71.6363 + + Total Shielding Tensor + 313.0499 -0.0000 -0.0000 + -0.0000 358.3447 6.5741 + -0.0000 6.5741 321.5904 + + isotropic = 330.9950 + anisotropy = 42.7353 + + Principal Components and Axis System + 1 2 3 + 359.4852 320.4499 313.0499 + + 1 -0.0000 0.0000 1.0000 + 2 0.9853 -0.1709 0.0000 + 3 0.1709 0.9853 -0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 12.4 + Time prior to 1st pass: 12.4 + Resetting Diis + + + Total DFT energy = -76.010166598467 + One electron energy = -123.130546801031 + Coulomb energy = 46.833440753230 + Exchange-Corr. energy = -8.957644880870 + Nuclear repulsion energy = 9.244584330203 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032202 0.220945 -0.000000 0.002868 0.017819 + 2 H -0.000000 1.506874 -0.702460 0.000000 -0.003545 -0.006997 + 3 H 0.000000 -1.246068 -1.117120 -0.000000 0.000678 -0.010822 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 24.430732 + Kin. energy (a.u.): 101 0.000542 + Pot. energy (a.u.): 101 -76.010167 + Tot. energy (a.u.): 101 -76.009625 + Target temp. (K) : 101 200.00 + Current temp. (K) : 101 114.10 + Dipole (a.u.) : 101 8.318424E-12 1.295998E-01 -8.865265E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 12.5 + Time prior to 1st pass: 12.5 + Resetting Diis + + + Total DFT energy = -76.010232678696 + One electron energy = -123.164949323406 + Coulomb energy = 46.851083641532 + Exchange-Corr. energy = -8.959852822794 + Nuclear repulsion energy = 9.263485825972 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031917 0.220361 -0.000000 0.005450 0.014918 + 2 H -0.000000 1.504059 -0.696606 0.000000 -0.006343 -0.004910 + 3 H 0.000000 -1.247774 -1.113720 -0.000000 0.000893 -0.010008 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 24.672620 + Kin. energy (a.u.): 102 0.000612 + Pot. energy (a.u.): 102 -76.010233 + Tot. energy (a.u.): 102 -76.009621 + Target temp. (K) : 102 200.00 + Current temp. (K) : 102 128.76 + Dipole (a.u.) : 102 9.942491E-12 1.286176E-01 -8.842197E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 12.6 + Time prior to 1st pass: 12.6 + Resetting Diis + + + Total DFT energy = -76.010283405641 + One electron energy = -123.200695611250 + Coulomb energy = 46.869451185555 + Exchange-Corr. energy = -8.962149030695 + Nuclear repulsion energy = 9.283110050749 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031650 0.219725 -0.000000 0.007870 0.011792 + 2 H -0.000000 1.501582 -0.690468 0.000000 -0.009097 -0.002803 + 3 H 0.000000 -1.249534 -1.109765 -0.000000 0.001226 -0.008989 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 24.914509 + Kin. energy (a.u.): 103 0.000665 + Pot. energy (a.u.): 103 -76.010283 + Tot. energy (a.u.): 103 -76.009618 + Target temp. (K) : 103 200.00 + Current temp. (K) : 103 140.10 + Dipole (a.u.) : 103 1.242525E-11 1.276623E-01 -8.816703E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 12.7 + Time prior to 1st pass: 12.7 + Resetting Diis + + + Total DFT energy = -76.010318699494 + One electron energy = -123.236557231964 + Coulomb energy = 46.887928160523 + Exchange-Corr. energy = -8.964455374987 + Nuclear repulsion energy = 9.302765746934 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031409 0.219048 -0.000000 0.010028 0.008532 + 2 H -0.000000 1.499595 -0.684164 0.000000 -0.011690 -0.000746 + 3 H 0.000000 -1.251364 -1.105311 -0.000000 0.001662 -0.007786 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 25.156397 + Kin. energy (a.u.): 104 0.000704 + Pot. energy (a.u.): 104 -76.010319 + Tot. energy (a.u.): 104 -76.009615 + Target temp. (K) : 104 200.00 + Current temp. (K) : 104 148.12 + Dipole (a.u.) : 104 1.599664E-11 1.267640E-01 -8.789108E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 12.7 + Time prior to 1st pass: 12.7 + Resetting Diis + + + Total DFT energy = -76.010340940346 + One electron energy = -123.271284319594 + Coulomb energy = 46.905888967772 + Exchange-Corr. energy = -8.966692363942 + Nuclear repulsion energy = 9.321746775419 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031203 0.218339 -0.000000 0.011825 0.005234 + 2 H -0.000000 1.498242 -0.677809 0.000000 -0.014003 0.001192 + 3 H 0.000000 -1.253289 -1.100426 -0.000000 0.002179 -0.006426 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 25.398285 + Kin. energy (a.u.): 105 0.000728 + Pot. energy (a.u.): 105 -76.010341 + Tot. energy (a.u.): 105 -76.009612 + Target temp. (K) : 105 200.00 + Current temp. (K) : 105 153.35 + Dipole (a.u.) : 105 2.093749E-11 1.259523E-01 -8.759763E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 12.8 + Time prior to 1st pass: 12.8 + Resetting Diis + + + Total DFT energy = -76.010340940848 + One electron energy = -123.271287524828 + Coulomb energy = 46.905890884670 + Exchange-Corr. energy = -8.966691076109 + Nuclear repulsion energy = 9.321746775419 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = -0.0004670 Z = -0.0031519 + + Dipole moment 0.8849851851 A.U. + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.1259518313 DMYEFC 0.0000000000 + DMZ -0.8759765488 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8849851851 A.U. + + Dipole moment 2.2494249709 Debye(s) + DMX 0.0000000001 DMXEFC 0.0000000000 + DMY 0.3201400420 DMYEFC 0.0000000000 + DMZ -2.2265271283 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.2494249709 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 1.4387871972029518E-006 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 379.7746 -0.0000 -0.0000 + -0.0000 401.0650 1.1786 + -0.0000 1.1786 393.3233 + + Paramagnetic + -63.7242 -0.0000 -0.0000 + -0.0000 -38.1087 7.4719 + -0.0000 7.4719 -64.6788 + + Total Shielding Tensor + 316.0504 -0.0000 -0.0000 + -0.0000 362.9563 8.6505 + -0.0000 8.6505 328.6445 + + isotropic = 335.8837 + anisotropy = 43.6952 + + Principal Components and Axis System + 1 2 3 + 365.0138 326.5870 316.0504 + + 1 -0.0000 0.0000 1.0000 + 2 0.9729 -0.2314 0.0000 + 3 0.2314 0.9729 -0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 13.0 + Time prior to 1st pass: 13.0 + Resetting Diis + + + Total DFT energy = -76.010354441732 + One electron energy = -123.303653457955 + Coulomb energy = 46.922721449462 + Exchange-Corr. energy = -8.968782194839 + Nuclear repulsion energy = 9.339359761600 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031037 0.217612 -0.000000 0.013171 0.001996 + 2 H -0.000000 1.497649 -0.671508 0.000000 -0.015921 0.002943 + 3 H 0.000000 -1.255335 -1.095183 -0.000000 0.002751 -0.004939 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 25.640174 + Kin. energy (a.u.): 106 0.000744 + Pot. energy (a.u.): 106 -76.010354 + Tot. energy (a.u.): 106 -76.009610 + Target temp. (K) : 106 200.00 + Current temp. (K) : 106 156.72 + Dipole (a.u.) : 106 2.760610E-11 1.252545E-01 -8.729040E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 13.1 + Time prior to 1st pass: 13.1 + Resetting Diis + + + Total DFT energy = -76.010364576354 + One electron energy = -123.332517935073 + Coulomb energy = 46.937851768548 + Exchange-Corr. energy = -8.970651943328 + Nuclear repulsion energy = 9.354953533499 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030915 0.216877 -0.000000 0.013989 -0.001086 + 2 H -0.000000 1.497923 -0.665360 0.000000 -0.017338 0.004446 + 3 H 0.000000 -1.257533 -1.089664 -0.000000 0.003350 -0.003360 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 25.882062 + Kin. energy (a.u.): 107 0.000757 + Pot. energy (a.u.): 107 -76.010365 + Tot. energy (a.u.): 107 -76.009608 + Target temp. (K) : 107 200.00 + Current temp. (K) : 107 159.34 + Dipole (a.u.) : 107 3.642263E-11 1.246940E-01 -8.697315E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 13.2 + Time prior to 1st pass: 13.2 + Resetting Diis + + + Total DFT energy = -76.010376691315 + One electron energy = -123.356857728625 + Coulomb energy = 46.950769226404 + Exchange-Corr. energy = -8.972236757402 + Nuclear repulsion energy = 9.367948568307 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030842 0.216145 -0.000000 0.014224 -0.003924 + 2 H -0.000000 1.499142 -0.659445 0.000000 -0.018168 0.005655 + 3 H 0.000000 -1.259917 -1.083955 -0.000000 0.003943 -0.001731 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 26.123951 + Kin. energy (a.u.): 108 0.000771 + Pot. energy (a.u.): 108 -76.010377 + Tot. energy (a.u.): 108 -76.009606 + Target temp. (K) : 108 200.00 + Current temp. (K) : 108 162.34 + Dipole (a.u.) : 108 4.786893E-11 1.242891E-01 -8.664967E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 13.3 + Time prior to 1st pass: 13.3 + Resetting Diis + + + Total DFT energy = -76.010395007343 + One electron energy = -123.375825519758 + Coulomb energy = 46.961048837923 + Exchange-Corr. energy = -8.973482748845 + Nuclear repulsion energy = 9.377864423337 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030817 0.215425 -0.000000 0.013850 -0.006444 + 2 H -0.000000 1.501351 -0.653832 0.000000 -0.018347 0.006537 + 3 H 0.000000 -1.262518 -1.078145 -0.000000 0.004497 -0.000093 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 26.365839 + Kin. energy (a.u.): 109 0.000791 + Pot. energy (a.u.): 109 -76.010395 + Tot. energy (a.u.): 109 -76.009604 + Target temp. (K) : 109 200.00 + Current temp. (K) : 109 166.58 + Dipole (a.u.) : 109 6.249694E-11 1.240510E-01 -8.632366E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 13.4 + Time prior to 1st pass: 13.4 + Resetting Diis + + + Total DFT energy = -76.010421716679 + One electron energy = -123.388785793834 + Coulomb energy = 46.968370487398 + Exchange-Corr. energy = -8.974349453264 + Nuclear repulsion energy = 9.384343043021 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030840 0.214726 -0.000000 0.012873 -0.008586 + 2 H -0.000000 1.504562 -0.648569 0.000000 -0.017847 0.007078 + 3 H 0.000000 -1.265367 -1.072324 -0.000000 0.004974 0.001508 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 26.607728 + Kin. energy (a.u.): 110 0.000819 + Pot. energy (a.u.): 110 -76.010422 + Tot. energy (a.u.): 110 -76.009602 + Target temp. (K) : 110 200.00 + Current temp. (K) : 110 172.51 + Dipole (a.u.) : 110 6.442930E-11 1.239833E-01 -8.599868E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 13.5 + Time prior to 1st pass: 13.5 + Resetting Diis + + + Total DFT energy = -76.010421716975 + One electron energy = -123.388789897494 + Coulomb energy = 46.968373903489 + Exchange-Corr. energy = -8.974348765991 + Nuclear repulsion energy = 9.384343043021 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = -0.0007525 Z = -0.0003082 + + Dipole moment 0.8688796358 A.U. + DMX 0.0000000001 DMXEFC 0.0000000000 + DMY 0.1239833485 DMYEFC 0.0000000000 + DMZ -0.8599883434 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8688796358 A.U. + + Dipole moment 2.2084884384 Debye(s) + DMX 0.0000000002 DMXEFC 0.0000000000 + DMY 0.3151366200 DMYEFC 0.0000000000 + DMZ -2.1858888566 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.2084884384 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 1.2369309050594420E-006 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 380.2629 -0.0000 -0.0000 + -0.0000 401.5271 1.2394 + -0.0000 1.2394 393.3813 + + Paramagnetic + -63.1716 -0.0000 -0.0000 + -0.0000 -34.9209 6.6501 + -0.0000 6.6501 -59.8354 + + Total Shielding Tensor + 317.0913 -0.0000 -0.0000 + -0.0000 366.6061 7.8895 + -0.0000 7.8895 333.5459 + + isotropic = 339.0811 + anisotropy = 43.9669 + + Principal Components and Axis System + 1 2 3 + 368.3924 331.7596 317.0913 + + 1 -0.0000 0.0000 1.0000 + 2 0.9753 -0.2208 0.0000 + 3 0.2208 0.9753 -0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 13.7 + Time prior to 1st pass: 13.7 + Resetting Diis + + + Total DFT energy = -76.010456459296 + One electron energy = -123.395621575654 + Coulomb energy = 46.972852086179 + Exchange-Corr. energy = -8.974852862260 + Nuclear repulsion energy = 9.387165892439 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030907 0.214057 -0.000000 0.011330 -0.010312 + 2 H -0.000000 1.508748 -0.643687 0.000000 -0.016671 0.007280 + 3 H 0.000000 -1.268489 -1.066580 -0.000000 0.005341 0.003032 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 26.849616 + Kin. energy (a.u.): 111 0.000855 + Pot. energy (a.u.): 111 -76.010456 + Tot. energy (a.u.): 111 -76.009601 + Target temp. (K) : 111 200.00 + Current temp. (K) : 111 180.02 + Dipole (a.u.) : 111 6.876154E-11 1.240966E-01 -8.567593E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 13.7 + Time prior to 1st pass: 13.7 + Resetting Diis + + + Total DFT energy = -76.010496324486 + One electron energy = -123.395566614752 + Coulomb energy = 46.973697011203 + Exchange-Corr. energy = -8.974889562079 + Nuclear repulsion energy = 9.386262841142 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031013 0.213422 -0.000000 0.009299 -0.011596 + 2 H -0.000000 1.513843 -0.639199 0.000000 -0.014860 0.007169 + 3 H 0.000000 -1.271903 -1.060999 -0.000000 0.005560 0.004427 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 27.091504 + Kin. energy (a.u.): 112 0.000895 + Pot. energy (a.u.): 112 -76.010496 + Tot. energy (a.u.): 112 -76.009601 + Target temp. (K) : 112 200.00 + Current temp. (K) : 112 188.50 + Dipole (a.u.) : 112 7.765807E-11 1.243455E-01 -8.536287E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 13.8 + Time prior to 1st pass: 13.8 + Resetting Diis + + + Total DFT energy = -76.010536268190 + One electron energy = -123.388818075438 + Coulomb energy = 46.971053078678 + Exchange-Corr. energy = -8.974484867952 + Nuclear repulsion energy = 9.381713596521 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031151 0.212827 -0.000000 0.006880 -0.012440 + 2 H -0.000000 1.519749 -0.635100 0.000000 -0.012484 0.006781 + 3 H 0.000000 -1.275622 -1.055656 -0.000000 0.005604 0.005659 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 27.333393 + Kin. energy (a.u.): 113 0.000935 + Pot. energy (a.u.): 113 -76.010536 + Tot. energy (a.u.): 113 -76.009601 + Target temp. (K) : 113 200.00 + Current temp. (K) : 113 196.89 + Dipole (a.u.) : 113 9.105619E-11 1.247215E-01 -8.506049E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 13.9 + Time prior to 1st pass: 13.9 + Resetting Diis + + + Total DFT energy = -76.010570005999 + One electron energy = -123.376265830269 + Coulomb energy = 46.965688332862 + Exchange-Corr. energy = -8.973731640939 + Nuclear repulsion energy = 9.373739132347 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031312 0.212275 -0.000000 0.004192 -0.012863 + 2 H -0.000000 1.526335 -0.631369 0.000000 -0.009638 0.006168 + 3 H 0.000000 -1.279645 -1.050621 -0.000000 0.005447 0.006695 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 27.575281 + Kin. energy (a.u.): 114 0.000969 + Pot. energy (a.u.): 114 -76.010570 + Tot. energy (a.u.): 114 -76.009601 + Target temp. (K) : 114 200.00 + Current temp. (K) : 114 203.90 + Dipole (a.u.) : 114 1.083994E-10 1.252008E-01 -8.476889E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 14.0 + Time prior to 1st pass: 14.0 + Resetting Diis + + + Total DFT energy = -76.010591063654 + One electron energy = -123.358408195658 + Coulomb energy = 46.957782858658 + Exchange-Corr. energy = -8.972652356753 + Nuclear repulsion energy = 9.362686630099 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031488 0.211767 -0.000000 0.001369 -0.012895 + 2 H -0.000000 1.533445 -0.627975 0.000000 -0.006441 0.005387 + 3 H 0.000000 -1.283965 -1.045952 -0.000000 0.005072 0.007508 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 27.817170 + Kin. energy (a.u.): 115 0.000989 + Pot. energy (a.u.): 115 -76.010591 + Tot. energy (a.u.): 115 -76.009602 + Target temp. (K) : 115 200.00 + Current temp. (K) : 115 208.20 + Dipole (a.u.) : 115 1.314018E-10 1.257383E-01 -8.449121E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 14.1 + Time prior to 1st pass: 14.1 + Resetting Diis + + + Total DFT energy = -76.010591070294 + One electron energy = -123.358656412683 + Coulomb energy = 46.958063090431 + Exchange-Corr. energy = -8.972684378140 + Nuclear repulsion energy = 9.362686630099 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = -0.0002425 Z = 0.0020210 + + Dipole moment 0.8542176812 A.U. + DMX 0.0000000001 DMXEFC 0.0000000000 + DMY 0.1257078278 DMYEFC 0.0000000000 + DMZ -0.8449173858 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8542176812 A.U. + + Dipole moment 2.1712211853 Debye(s) + DMX 0.0000000004 DMXEFC 0.0000000000 + DMY 0.3195198424 DMYEFC 0.0000000000 + DMZ -2.1475820138 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.1712211853 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 8.1900187556640339E-006 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 380.6078 -0.0000 -0.0000 + -0.0000 401.8460 1.2901 + -0.0000 1.2901 393.3535 + + Paramagnetic + -66.4019 -0.0000 -0.0000 + -0.0000 -34.9652 3.6290 + -0.0000 3.6290 -59.7196 + + Total Shielding Tensor + 314.2059 -0.0000 -0.0000 + -0.0000 366.8808 4.9191 + -0.0000 4.9191 333.6339 + + isotropic = 338.2402 + anisotropy = 44.0297 + + Principal Components and Axis System + 1 2 3 + 367.5933 332.9214 314.2059 + + 1 -0.0000 0.0000 1.0000 + 2 0.9897 -0.1434 0.0000 + 3 0.1434 0.9897 -0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 14.3 + Time prior to 1st pass: 14.3 + Resetting Diis + + + Total DFT energy = -76.010593815129 + One electron energy = -123.335880580859 + Coulomb energy = 46.947555134338 + Exchange-Corr. energy = -8.971277373068 + Nuclear repulsion energy = 9.349009004459 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031669 0.211303 -0.000000 -0.001454 -0.012581 + 2 H -0.000000 1.540904 -0.624875 0.000000 -0.003017 0.004499 + 3 H 0.000000 -1.288560 -1.041691 -0.000000 0.004471 0.008082 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 28.059058 + Kin. energy (a.u.): 116 0.000991 + Pot. energy (a.u.): 116 -76.010594 + Tot. energy (a.u.): 116 -76.009603 + Target temp. (K) : 116 200.00 + Current temp. (K) : 116 208.64 + Dipole (a.u.) : 116 1.609596E-10 1.263003E-01 -8.422830E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 14.4 + Time prior to 1st pass: 14.4 + Resetting Diis + + + Total DFT energy = -76.010574355056 + One electron energy = -123.309593382044 + Coulomb energy = 46.935440715229 + Exchange-Corr. energy = -8.969663097354 + Nuclear repulsion energy = 9.333241409113 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031844 0.210883 -0.000000 -0.004151 -0.011974 + 2 H -0.000000 1.548526 -0.622020 0.000000 0.000505 0.003564 + 3 H 0.000000 -1.293397 -1.037872 -0.000000 0.003646 0.008410 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 28.300947 + Kin. energy (a.u.): 117 0.000971 + Pot. energy (a.u.): 117 -76.010574 + Tot. energy (a.u.): 117 -76.009603 + Target temp. (K) : 117 200.00 + Current temp. (K) : 117 204.45 + Dipole (a.u.) : 117 1.973703E-10 1.268499E-01 -8.398086E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 14.4 + Time prior to 1st pass: 14.4 + Resetting Diis + + + Total DFT energy = -76.010531059967 + One electron energy = -123.280583890738 + Coulomb energy = 46.921951484184 + Exchange-Corr. energy = -8.967875207289 + Nuclear repulsion energy = 9.315976553875 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032005 0.210503 -0.000000 -0.006611 -0.011134 + 2 H -0.000000 1.556119 -0.619359 0.000000 0.004003 0.002637 + 3 H 0.000000 -1.298432 -1.034510 -0.000000 0.002608 0.008496 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 28.542835 + Kin. energy (a.u.): 118 0.000928 + Pot. energy (a.u.): 118 -76.010531 + Tot. energy (a.u.): 118 -76.009603 + Target temp. (K) : 118 200.00 + Current temp. (K) : 118 195.35 + Dipole (a.u.) : 118 2.432936E-10 1.273500E-01 -8.374932E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 14.5 + Time prior to 1st pass: 14.5 + Resetting Diis + + + Total DFT energy = -76.010464791949 + One electron energy = -123.249947275052 + Coulomb energy = 46.907624675735 + Exchange-Corr. energy = -8.965982574992 + Nuclear repulsion energy = 9.297840382360 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032144 0.210162 -0.000000 -0.008740 -0.010121 + 2 H -0.000000 1.563495 -0.616842 0.000000 0.007362 0.001767 + 3 H 0.000000 -1.303610 -1.031611 -0.000000 0.001377 0.008354 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 28.784723 + Kin. energy (a.u.): 119 0.000862 + Pot. energy (a.u.): 119 -76.010465 + Tot. energy (a.u.): 119 -76.009602 + Target temp. (K) : 119 200.00 + Current temp. (K) : 119 181.55 + Dipole (a.u.) : 119 3.008890E-10 1.277677E-01 -8.353377E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 14.6 + Time prior to 1st pass: 14.6 + Resetting Diis + + + Total DFT energy = -76.010378768729 + One electron energy = -123.218801366861 + Coulomb energy = 46.893008920975 + Exchange-Corr. energy = -8.964055446865 + Nuclear repulsion energy = 9.279469124021 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032252 0.209855 -0.000000 -0.010467 -0.009000 + 2 H -0.000000 1.570474 -0.614420 0.000000 0.010482 0.000995 + 3 H 0.000000 -1.308865 -1.029165 -0.000000 -0.000016 0.008005 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 29.026612 + Kin. energy (a.u.): 120 0.000778 + Pot. energy (a.u.): 120 -76.010379 + Tot. energy (a.u.): 120 -76.009601 + Target temp. (K) : 120 200.00 + Current temp. (K) : 120 163.78 + Dipole (a.u.) : 120 3.264624E-10 1.280741E-01 -8.333404E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 14.7 + Time prior to 1st pass: 14.7 + Resetting Diis + + + Total DFT energy = -76.010378773532 + One electron energy = -123.218934862971 + Coulomb energy = 46.893162102985 + Exchange-Corr. energy = -8.964075137567 + Nuclear repulsion energy = 9.279469124021 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = 0.0003590 Z = 0.0035257 + + Dipole moment 0.8431108529 A.U. + DMX 0.0000000003 DMXEFC 0.0000000000 + DMY 0.1280493224 DMYEFC 0.0000000000 + DMZ -0.8333302355 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8431108529 A.U. + + Dipole moment 2.1429902304 Debye(s) + DMX 0.0000000008 DMXEFC 0.0000000000 + DMY 0.3254713729 DMYEFC 0.0000000000 + DMZ -2.1181301926 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.1429902304 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 6.4877285708554574E-006 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 380.7770 -0.0000 -0.0000 + -0.0000 401.9974 1.3186 + -0.0000 1.3186 393.2639 + + Paramagnetic + -72.2896 -0.0000 -0.0000 + -0.0000 -37.9348 0.7433 + -0.0000 0.7433 -63.0505 + + Total Shielding Tensor + 308.4875 -0.0000 -0.0000 + -0.0000 364.0626 2.0619 + -0.0000 2.0619 330.2133 + + isotropic = 334.2545 + anisotropy = 44.8999 + + Principal Components and Axis System + 1 2 3 + 364.1877 330.0882 308.4875 + + 1 -0.0000 0.0000 1.0000 + 2 0.9982 -0.0606 0.0000 + 3 0.0606 0.9982 0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 14.9 + Time prior to 1st pass: 14.9 + Resetting Diis + + + Total DFT energy = -76.010278157318 + One electron energy = -123.188249096382 + Coulomb energy = 46.878645731105 + Exchange-Corr. energy = -8.962163175699 + Nuclear repulsion energy = 9.261488383658 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032325 0.209579 -0.000000 -0.011743 -0.007831 + 2 H -0.000000 1.576890 -0.612049 0.000000 0.013277 0.000354 + 3 H 0.000000 -1.314126 -1.027152 -0.000000 -0.001535 0.007476 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 29.268500 + Kin. energy (a.u.): 121 0.000680 + Pot. energy (a.u.): 121 -76.010278 + Tot. energy (a.u.): 121 -76.009598 + Target temp. (K) : 121 200.00 + Current temp. (K) : 121 143.16 + Dipole (a.u.) : 121 3.433558E-10 1.282459E-01 -8.314977E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 15.0 + Time prior to 1st pass: 15.0 + Resetting Diis + + + Total DFT energy = -76.010169475498 + One electron energy = -123.159341165101 + Coulomb energy = 46.865048315921 + Exchange-Corr. energy = -8.960371237850 + Nuclear repulsion energy = 9.244494611533 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032358 0.209329 -0.000000 -0.012539 -0.006673 + 2 H -0.000000 1.582596 -0.609693 0.000000 0.015678 -0.000130 + 3 H 0.000000 -1.319313 -1.025542 -0.000000 -0.003138 0.006804 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 29.510389 + Kin. energy (a.u.): 122 0.000575 + Pot. energy (a.u.): 122 -76.010169 + Tot. energy (a.u.): 122 -76.009594 + Target temp. (K) : 122 200.00 + Current temp. (K) : 122 121.05 + Dipole (a.u.) : 122 3.783827E-10 1.282676E-01 -8.298049E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 15.0 + Time prior to 1st pass: 15.0 + Resetting Diis + + + Total DFT energy = -76.010059892618 + One electron energy = -123.133054944991 + Coulomb energy = 46.852697128395 + Exchange-Corr. energy = -8.958741269199 + Nuclear repulsion energy = 9.229039193178 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032347 0.209101 -0.000000 -0.012847 -0.005583 + 2 H -0.000000 1.587465 -0.607322 0.000000 0.017628 -0.000440 + 3 H 0.000000 -1.324346 -1.024298 -0.000000 -0.004782 0.006023 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 29.752277 + Kin. energy (a.u.): 123 0.000470 + Pot. energy (a.u.): 123 -76.010060 + Tot. energy (a.u.): 123 -76.009590 + Target temp. (K) : 123 200.00 + Current temp. (K) : 123 98.98 + Dipole (a.u.) : 123 4.362195E-10 1.281273E-01 -8.282555E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 15.1 + Time prior to 1st pass: 15.1 + Resetting Diis + + + Total DFT energy = -76.009956507286 + One electron energy = -123.110262037129 + Coulomb energy = 46.842017836795 + Exchange-Corr. energy = -8.957327689208 + Nuclear repulsion energy = 9.215615382256 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032293 0.208892 -0.000000 -0.012668 -0.004610 + 2 H -0.000000 1.591397 -0.604915 0.000000 0.019088 -0.000563 + 3 H 0.000000 -1.329145 -1.023377 -0.000000 -0.006420 0.005173 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 29.994166 + Kin. energy (a.u.): 124 0.000373 + Pot. energy (a.u.): 124 -76.009957 + Tot. energy (a.u.): 124 -76.009584 + Target temp. (K) : 124 200.00 + Current temp. (K) : 124 78.42 + Dipole (a.u.) : 124 5.215688E-10 1.278212E-01 -8.268428E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 15.2 + Time prior to 1st pass: 15.2 + Resetting Diis + + + Total DFT energy = -76.009865679599 + One electron energy = -123.091713464425 + Coulomb energy = 46.833376371367 + Exchange-Corr. energy = -8.956177372367 + Nuclear repulsion energy = 9.204648785826 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032194 0.208696 -0.000000 -0.012020 -0.003800 + 2 H -0.000000 1.594317 -0.602458 0.000000 0.020029 -0.000491 + 3 H 0.000000 -1.333629 -1.022731 -0.000000 -0.008008 0.004291 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 30.236054 + Kin. energy (a.u.): 125 0.000288 + Pot. energy (a.u.): 125 -76.009866 + Tot. energy (a.u.): 125 -76.009577 + Target temp. (K) : 125 200.00 + Current temp. (K) : 125 60.68 + Dipole (a.u.) : 125 6.426842E-10 1.273516E-01 -8.255599E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 15.3 + Time prior to 1st pass: 15.3 + Resetting Diis + + + Total DFT energy = -76.009865680825 + One electron energy = -123.091786999116 + Coulomb energy = 46.833460310788 + Exchange-Corr. energy = -8.956187778324 + Nuclear repulsion energy = 9.204648785826 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = 0.0003133 Z = 0.0044380 + + Dipole moment 0.8353177501 A.U. + DMX 0.0000000007 DMXEFC 0.0000000000 + DMY 0.1273610928 DMYEFC 0.0000000000 + DMZ -0.8255512677 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8353177501 A.U. + + Dipole moment 2.1231819890 Debye(s) + DMX 0.0000000017 DMXEFC 0.0000000000 + DMY 0.3237220546 DMYEFC 0.0000000000 + DMZ -2.0983578794 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.1231819890 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 3.0915005049685145E-006 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 380.8670 -0.0000 -0.0000 + -0.0000 402.0759 1.3368 + -0.0000 1.3368 393.1860 + + Paramagnetic + -77.2795 -0.0000 0.0000 + -0.0000 -41.3524 0.2189 + 0.0000 0.2189 -65.7907 + + Total Shielding Tensor + 303.5876 -0.0000 -0.0000 + -0.0000 360.7234 1.5558 + -0.0000 1.5558 327.3953 + + isotropic = 330.5688 + anisotropy = 45.3407 + + Principal Components and Axis System + 1 2 3 + 360.7959 327.3228 303.5876 + + 1 -0.0000 0.0000 1.0000 + 2 0.9989 -0.0465 0.0000 + 3 0.0465 0.9989 0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 15.5 + Time prior to 1st pass: 15.5 + Resetting Diis + + + Total DFT energy = -76.009792464172 + One electron energy = -123.078914980453 + Coulomb energy = 46.828078111651 + Exchange-Corr. energy = -8.955448408257 + Nuclear repulsion energy = 9.196492812887 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032053 0.208511 -0.000000 -0.010916 -0.003191 + 2 H -0.000000 1.596174 -0.599946 0.000000 0.020429 -0.000217 + 3 H 0.000000 -1.337728 -1.022312 -0.000000 -0.009513 0.003408 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 30.477943 + Kin. energy (a.u.): 126 0.000222 + Pot. energy (a.u.): 126 -76.009792 + Tot. energy (a.u.): 126 -76.009570 + Target temp. (K) : 126 200.00 + Current temp. (K) : 126 46.78 + Dipole (a.u.) : 126 7.150965E-10 1.266641E-01 -8.244125E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 15.6 + Time prior to 1st pass: 15.6 + Resetting Diis + + + Total DFT energy = -76.009740297235 + One electron energy = -123.070257722577 + Coulomb energy = 46.823973598844 + Exchange-Corr. energy = -8.954887945539 + Nuclear repulsion energy = 9.191431772037 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031872 0.208335 -0.000000 -0.009398 -0.002820 + 2 H -0.000000 1.596941 -0.597381 0.000000 0.020280 0.000254 + 3 H 0.000000 -1.341372 -1.022073 -0.000000 -0.010882 0.002565 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 30.719831 + Kin. energy (a.u.): 127 0.000178 + Pot. energy (a.u.): 127 -76.009740 + Tot. energy (a.u.): 127 -76.009563 + Target temp. (K) : 127 200.00 + Current temp. (K) : 127 37.40 + Dipole (a.u.) : 127 9.013075E-10 1.258714E-01 -8.233560E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 15.6 + Time prior to 1st pass: 15.6 + Resetting Diis + + + Total DFT energy = -76.009710701442 + One electron energy = -123.067218711342 + Coulomb energy = 46.822484837630 + Exchange-Corr. energy = -8.954664351335 + Nuclear repulsion energy = 9.189687523605 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031654 0.208164 -0.000000 -0.007506 -0.002708 + 2 H -0.000000 1.596609 -0.594773 0.000000 0.019584 0.000915 + 3 H 0.000000 -1.344497 -1.021971 -0.000000 -0.012078 0.001793 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 30.961719 + Kin. energy (a.u.): 128 0.000156 + Pot. energy (a.u.): 128 -76.009711 + Tot. energy (a.u.): 128 -76.009555 + Target temp. (K) : 128 200.00 + Current temp. (K) : 128 32.80 + Dipole (a.u.) : 128 1.642686E-09 1.250588E-01 -8.224356E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 15.7 + Time prior to 1st pass: 15.7 + Resetting Diis + + + Total DFT energy = -76.009703262947 + One electron energy = -123.071005650388 + Coulomb energy = 46.824806526736 + Exchange-Corr. energy = -8.954925116950 + Nuclear repulsion energy = 9.191420977655 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031404 0.207998 -0.000000 -0.005243 -0.002887 + 2 H -0.000000 1.595188 -0.592148 0.000000 0.018329 0.001778 + 3 H 0.000000 -1.347038 -1.021964 -0.000000 -0.013086 0.001109 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 31.203608 + Kin. energy (a.u.): 129 0.000156 + Pot. energy (a.u.): 129 -76.009703 + Tot. energy (a.u.): 129 -76.009547 + Target temp. (K) : 129 200.00 + Current temp. (K) : 129 32.88 + Dipole (a.u.) : 129 2.707290E-09 1.240287E-01 -8.216193E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 15.8 + Time prior to 1st pass: 15.8 + Resetting Diis + + + Total DFT energy = -76.009715575464 + One electron energy = -123.080709459565 + Coulomb energy = 46.829831707333 + Exchange-Corr. energy = -8.955538742610 + Nuclear repulsion energy = 9.196700919379 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031130 0.207838 -0.000000 -0.002676 -0.003370 + 2 H -0.000000 1.592720 -0.589553 0.000000 0.016537 0.002824 + 3 H 0.000000 -1.348922 -1.022019 -0.000000 -0.013861 0.000547 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 31.445496 + Kin. energy (a.u.): 130 0.000176 + Pot. energy (a.u.): 130 -76.009716 + Tot. energy (a.u.): 130 -76.009540 + Target temp. (K) : 130 200.00 + Current temp. (K) : 130 37.07 + Dipole (a.u.) : 130 2.931505E-09 1.229121E-01 -8.209276E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 15.9 + Time prior to 1st pass: 15.9 + Resetting Diis + + + Total DFT energy = -76.009715581461 + One electron energy = -123.080503592512 + Coulomb energy = 46.829595195480 + Exchange-Corr. energy = -8.955508103808 + Nuclear repulsion energy = 9.196700919379 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = -0.0005243 Z = 0.0051133 + + Dipole moment 0.8300863849 A.U. + DMX 0.0000000029 DMXEFC 0.0000000000 + DMY 0.1229324460 DMYEFC 0.0000000000 + DMZ -0.8209330180 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8300863849 A.U. + + Dipole moment 2.1098850845 Debye(s) + DMX 0.0000000075 DMXEFC 0.0000000000 + DMY 0.3124654722 DMYEFC 0.0000000000 + DMZ -2.0866193708 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.1098850845 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 5.9734571372748659E-006 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 380.9879 -0.0000 -0.0000 + -0.0000 402.1818 1.3606 + -0.0000 1.3606 393.1824 + + Paramagnetic + -78.1318 -0.0000 -0.0000 + -0.0000 -42.3832 2.4963 + -0.0000 2.4963 -64.6555 + + Total Shielding Tensor + 302.8561 -0.0000 -0.0000 + -0.0000 359.7985 3.8570 + -0.0000 3.8570 328.5269 + + isotropic = 330.3938 + anisotropy = 44.8101 + + Principal Components and Axis System + 1 2 3 + 360.2672 328.0582 302.8561 + + 1 -0.0000 0.0000 1.0000 + 2 0.9927 -0.1206 0.0000 + 3 0.1206 0.9927 -0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 16.1 + Time prior to 1st pass: 16.1 + Resetting Diis + + + Total DFT energy = -76.009743295333 + One electron energy = -123.096184881623 + Coulomb energy = 46.837474511543 + Exchange-Corr. energy = -8.956491168841 + Nuclear repulsion energy = 9.205458243588 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030840 0.207686 -0.000000 0.000123 -0.004161 + 2 H -0.000000 1.589286 -0.587056 0.000000 0.014247 0.004028 + 3 H 0.000000 -1.350086 -1.022105 -0.000000 -0.014370 0.000133 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 31.687385 + Kin. energy (a.u.): 131 0.000211 + Pot. energy (a.u.): 131 -76.009743 + Tot. energy (a.u.): 131 -76.009532 + Target temp. (K) : 131 200.00 + Current temp. (K) : 131 44.42 + Dipole (a.u.) : 131 3.222641E-09 1.217673E-01 -8.203725E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 16.2 + Time prior to 1st pass: 16.2 + Resetting Diis + + + Total DFT energy = -76.009780657028 + One electron energy = -123.117485323373 + Coulomb energy = 46.848060809662 + Exchange-Corr. energy = -8.957825784529 + Nuclear repulsion energy = 9.217469641213 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030546 0.207546 -0.000000 0.003076 -0.005252 + 2 H -0.000000 1.585010 -0.584736 0.000000 0.011517 0.005367 + 3 H 0.000000 -1.350481 -1.022200 -0.000000 -0.014593 -0.000115 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 31.929273 + Kin. energy (a.u.): 132 0.000255 + Pot. energy (a.u.): 132 -76.009781 + Tot. energy (a.u.): 132 -76.009525 + Target temp. (K) : 132 200.00 + Current temp. (K) : 132 53.72 + Dipole (a.u.) : 132 2.973181E-09 1.205858E-01 -8.199525E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 16.3 + Time prior to 1st pass: 16.3 + Resetting Diis + + + Total DFT energy = -76.009821438513 + One electron energy = -123.143732431329 + Coulomb energy = 46.861011006809 + Exchange-Corr. energy = -8.959469335536 + Nuclear repulsion energy = 9.232369321543 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030258 0.207422 -0.000000 0.006085 -0.006618 + 2 H -0.000000 1.580044 -0.582678 0.000000 0.008428 0.006799 + 3 H 0.000000 -1.350082 -1.022289 -0.000000 -0.014512 -0.000182 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 32.171162 + Kin. energy (a.u.): 133 0.000302 + Pot. energy (a.u.): 133 -76.009821 + Tot. energy (a.u.): 133 -76.009519 + Target temp. (K) : 133 200.00 + Current temp. (K) : 133 63.66 + Dipole (a.u.) : 133 5.544953E-09 1.194363E-01 -8.196865E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 16.3 + Time prior to 1st pass: 16.3 + Resetting Diis + + + Total DFT energy = -76.009859955172 + One electron energy = -123.174055029344 + Coulomb energy = 46.875893425010 + Exchange-Corr. energy = -8.961367322445 + Nuclear repulsion energy = 9.249668971606 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.029988 0.207319 0.000000 0.009043 -0.008220 + 2 H -0.000000 1.574563 -0.580970 0.000000 0.005080 0.008280 + 3 H 0.000000 -1.348884 -1.022370 -0.000000 -0.014123 -0.000060 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 32.413050 + Kin. energy (a.u.): 134 0.000347 + Pot. energy (a.u.): 134 -76.009860 + Tot. energy (a.u.): 134 -76.009513 + Target temp. (K) : 134 200.00 + Current temp. (K) : 134 73.03 + Dipole (a.u.) : 134 1.194060E-08 1.183650E-01 -8.195884E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 16.4 + Time prior to 1st pass: 16.4 + Resetting Diis + + + Total DFT energy = -76.009891990274 + One electron energy = -123.207405137210 + Coulomb energy = 46.892190079614 + Exchange-Corr. energy = -8.963454084394 + Nuclear repulsion energy = 9.268777151716 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.029747 0.207244 0.000000 0.011840 -0.010006 + 2 H -0.000000 1.568756 -0.579699 0.000000 0.001589 0.009756 + 3 H 0.000000 -1.346903 -1.022448 -0.000000 -0.013429 0.000251 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 32.654938 + Kin. energy (a.u.): 135 0.000385 + Pot. energy (a.u.): 135 -76.009892 + Tot. energy (a.u.): 135 -76.009507 + Target temp. (K) : 135 200.00 + Current temp. (K) : 135 80.99 + Dipole (a.u.) : 135 2.021184E-08 1.174173E-01 -8.196735E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 16.5 + Time prior to 1st pass: 16.5 + Resetting Diis + + + Total DFT energy = -76.009891990607 + One electron energy = -123.207410309678 + Coulomb energy = 46.892194605012 + Exchange-Corr. energy = -8.963453437658 + Nuclear repulsion energy = 9.268777151716 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = -0.0016126 Z = 0.0055807 + + Dipole moment 0.8280419445 A.U. + DMX 0.0000000202 DMXEFC 0.0000000000 + DMY 0.1174180516 DMYEFC 0.0000000000 + DMZ -0.8196746080 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8280419445 A.U. + + Dipole moment 2.1046885962 Debye(s) + DMX 0.0000000514 DMXEFC 0.0000000000 + DMY 0.2984491736 DMYEFC 0.0000000000 + DMZ -2.0834207874 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.1046885962 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 1.5617105172565321E-006 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 381.1404 -0.0000 -0.0000 + -0.0000 402.3246 1.3802 + -0.0000 1.3802 393.2590 + + Paramagnetic + -74.3026 -0.0000 -0.0000 + -0.0000 -39.9488 5.6607 + -0.0000 5.6607 -59.8947 + + Total Shielding Tensor + 306.8378 -0.0000 -0.0000 + -0.0000 362.3758 7.0409 + -0.0000 7.0409 333.3643 + + isotropic = 334.1926 + anisotropy = 44.7025 + + Principal Components and Axis System + 1 2 3 + 363.9943 331.7458 306.8378 + + 1 -0.0000 0.0000 1.0000 + 2 0.9746 -0.2240 0.0000 + 3 0.2240 0.9746 0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 16.7 + Time prior to 1st pass: 16.7 + Resetting Diis + + + Total DFT energy = -76.009915490158 + One electron energy = -123.242594318818 + Coulomb energy = 46.909314583950 + Exchange-Corr. energy = -8.965655072676 + Nuclear repulsion energy = 9.289019317386 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.029545 0.207203 0.000000 0.014358 -0.011913 + 2 H -0.000000 1.562819 -0.578952 0.000000 -0.001916 0.011169 + 3 H 0.000000 -1.344175 -1.022541 -0.000000 -0.012442 0.000744 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 32.896827 + Kin. energy (a.u.): 136 0.000414 + Pot. energy (a.u.): 136 -76.009915 + Tot. energy (a.u.): 136 -76.009502 + Target temp. (K) : 136 200.00 + Current temp. (K) : 136 87.11 + Dipole (a.u.) : 136 -9.406857E-09 1.166363E-01 -8.199581E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 16.8 + Time prior to 1st pass: 16.8 + Resetting Diis + + + Total DFT energy = -76.009930914084 + One electron energy = -123.278333772856 + Coulomb energy = 46.926631806946 + Exchange-Corr. energy = -8.967889359890 + Nuclear repulsion energy = 9.309660411716 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.029391 0.207203 0.000000 0.016478 -0.013866 + 2 H -0.000000 1.556948 -0.578811 0.000000 -0.005295 0.012458 + 3 H 0.000000 -1.340749 -1.022674 -0.000000 -0.011183 0.001408 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 33.138715 + Kin. energy (a.u.): 137 0.000435 + Pot. energy (a.u.): 137 -76.009931 + Tot. energy (a.u.): 137 -76.009496 + Target temp. (K) : 137 200.00 + Current temp. (K) : 137 91.51 + Dipole (a.u.) : 137 -1.199911E-08 1.160613E-01 -8.204596E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 16.9 + Time prior to 1st pass: 16.9 + Resetting Diis + + + Total DFT energy = -76.009941149711 + One electron energy = -123.313394760907 + Coulomb energy = 46.943614005020 + Exchange-Corr. energy = -8.970091255676 + Nuclear repulsion energy = 9.329930861852 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.029293 0.207250 0.000000 0.018092 -0.015783 + 2 H -0.000000 1.551332 -0.579348 0.000000 -0.008411 0.013560 + 3 H 0.000000 -1.336692 -1.022886 -0.000000 -0.009681 0.002223 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 33.380604 + Kin. energy (a.u.): 138 0.000450 + Pot. energy (a.u.): 138 -76.009941 + Tot. energy (a.u.): 138 -76.009491 + Target temp. (K) : 138 200.00 + Current temp. (K) : 138 94.80 + Dipole (a.u.) : 138 -1.326301E-08 1.157091E-01 -8.211757E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 17.0 + Time prior to 1st pass: 17.0 + Resetting Diis + + + Total DFT energy = -76.009951013352 + One electron energy = -123.346182806348 + Coulomb energy = 46.959312552357 + Exchange-Corr. energy = -8.972135663705 + Nuclear repulsion energy = 9.349054904343 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.029256 0.207351 -0.000000 0.019093 -0.017567 + 2 H -0.000000 1.546143 -0.580629 0.000000 -0.011118 0.014405 + 3 H 0.000000 -1.332084 -1.023220 -0.000000 -0.007974 0.003162 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 33.622492 + Kin. energy (a.u.): 139 0.000465 + Pot. energy (a.u.): 139 -76.009951 + Tot. energy (a.u.): 139 -76.009486 + Target temp. (K) : 139 200.00 + Current temp. (K) : 139 97.99 + Dipole (a.u.) : 139 3.135859E-09 1.156441E-01 -8.221638E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 17.0 + Time prior to 1st pass: 17.0 + Resetting Diis + + + Total DFT energy = -76.009966281781 + One electron energy = -123.375531966834 + Coulomb energy = 46.973244056043 + Exchange-Corr. energy = -8.973962450699 + Nuclear repulsion energy = 9.366284079709 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.029285 0.207514 -0.000000 0.019406 -0.019129 + 2 H -0.000000 1.541534 -0.582702 0.000000 -0.013296 0.014939 + 3 H 0.000000 -1.327016 -1.023728 -0.000000 -0.006109 0.004190 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 33.864381 + Kin. energy (a.u.): 140 0.000486 + Pot. energy (a.u.): 140 -76.009966 + Tot. energy (a.u.): 140 -76.009480 + Target temp. (K) : 140 200.00 + Current temp. (K) : 140 102.28 + Dipole (a.u.) : 140 3.509909E-09 1.158608E-01 -8.234208E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 17.1 + Time prior to 1st pass: 17.1 + Resetting Diis + + + Total DFT energy = -76.009966284317 + One electron energy = -123.375442612780 + Coulomb energy = 46.973140404513 + Exchange-Corr. energy = -8.973948155759 + Nuclear repulsion energy = 9.366284079709 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = -0.0019764 Z = 0.0053683 + + Dipole moment 0.8315482793 A.U. + DMX 0.0000000035 DMXEFC 0.0000000000 + DMY 0.1158621964 DMYEFC 0.0000000000 + DMZ -0.8234369996 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8315482793 A.U. + + Dipole moment 2.1136008777 Debye(s) + DMX 0.0000000090 DMXEFC 0.0000000000 + DMY 0.2944945544 DMYEFC 0.0000000000 + DMZ -2.0929839053 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.1136008777 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 4.8456222330164683E-006 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 381.1789 -0.0000 -0.0000 + -0.0000 402.3745 1.3713 + -0.0000 1.3713 393.3539 + + Paramagnetic + -68.8087 -0.0000 -0.0000 + -0.0000 -35.9520 6.8107 + -0.0000 6.8107 -55.5458 + + Total Shielding Tensor + 312.3702 -0.0000 -0.0000 + -0.0000 366.4225 8.1820 + -0.0000 8.1820 337.8081 + + isotropic = 338.8669 + anisotropy = 44.5948 + + Principal Components and Axis System + 1 2 3 + 368.5968 335.6338 312.3702 + + 1 -0.0000 0.0000 1.0000 + 2 0.9665 -0.2568 0.0000 + 3 0.2568 0.9665 0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 17.3 + Time prior to 1st pass: 17.3 + Resetting Diis + + + Total DFT energy = -76.009992560025 + One electron energy = -123.400255713141 + Coulomb energy = 46.984831061463 + Exchange-Corr. energy = -8.975497465649 + Nuclear repulsion energy = 9.380929557302 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.029381 0.207743 -0.000000 0.018985 -0.020381 + 2 H -0.000000 1.537628 -0.585601 0.000000 -0.014844 0.015114 + 3 H 0.000000 -1.321591 -1.024467 -0.000000 -0.004141 0.005267 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 34.106269 + Kin. energy (a.u.): 141 0.000517 + Pot. energy (a.u.): 141 -76.009993 + Tot. energy (a.u.): 141 -76.009476 + Target temp. (K) : 141 200.00 + Current temp. (K) : 141 108.81 + Dipole (a.u.) : 141 5.222893E-09 1.163621E-01 -8.249604E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 17.4 + Time prior to 1st pass: 17.4 + Resetting Diis + + + Total DFT energy = -76.010034084328 + One electron energy = -123.419336536397 + Coulomb energy = 46.993585048343 + Exchange-Corr. energy = -8.976677971177 + Nuclear repulsion energy = 9.392395374903 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.029542 0.208044 -0.000000 0.017823 -0.021241 + 2 H -0.000000 1.534515 -0.589336 0.000000 -0.015692 0.014897 + 3 H 0.000000 -1.315917 -1.025497 -0.000000 -0.002131 0.006344 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 34.348157 + Kin. energy (a.u.): 142 0.000563 + Pot. energy (a.u.): 142 -76.010034 + Tot. energy (a.u.): 142 -76.009471 + Target temp. (K) : 142 200.00 + Current temp. (K) : 142 118.44 + Dipole (a.u.) : 142 5.181448E-09 1.171356E-01 -8.267895E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 17.5 + Time prior to 1st pass: 17.5 + Resetting Diis + + + Total DFT energy = -76.010092750545 + One electron energy = -123.431977216265 + Coulomb energy = 46.999130618787 + Exchange-Corr. energy = -8.977455260627 + Nuclear repulsion energy = 9.400209107560 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.029765 0.208418 -0.000000 0.015954 -0.021642 + 2 H -0.000000 1.532248 -0.593896 0.000000 -0.015809 0.014273 + 3 H 0.000000 -1.310107 -1.026877 -0.000000 -0.000145 0.007369 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 34.590046 + Kin. energy (a.u.): 143 0.000625 + Pot. energy (a.u.): 143 -76.010093 + Tot. energy (a.u.): 143 -76.009468 + Target temp. (K) : 143 200.00 + Current temp. (K) : 143 131.53 + Dipole (a.u.) : 143 5.159791E-09 1.181567E-01 -8.289094E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 17.6 + Time prior to 1st pass: 17.6 + Resetting Diis + + + Total DFT energy = -76.010167574178 + One electron energy = -123.437492930540 + Coulomb energy = 47.001057613502 + Exchange-Corr. energy = -8.977778692432 + Nuclear repulsion energy = 9.404046435291 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030044 0.208867 -0.000000 0.013456 -0.021532 + 2 H -0.000000 1.530836 -0.599246 0.000000 -0.015206 0.013247 + 3 H 0.000000 -1.304275 -1.028661 -0.000000 0.001750 0.008285 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 34.831934 + Kin. energy (a.u.): 144 0.000702 + Pot. energy (a.u.): 144 -76.010168 + Tot. energy (a.u.): 144 -76.009465 + Target temp. (K) : 144 200.00 + Current temp. (K) : 144 147.84 + Dipole (a.u.) : 144 5.535904E-09 1.193894E-01 -8.313126E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 17.7 + Time prior to 1st pass: 17.7 + Resetting Diis + + + Total DFT energy = -76.010254684913 + One electron energy = -123.435278257059 + Coulomb energy = 46.998861597350 + Exchange-Corr. energy = -8.977584271965 + Nuclear repulsion energy = 9.403746246761 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030369 0.209392 -0.000000 0.010443 -0.020879 + 2 H -0.000000 1.530250 -0.605327 0.000000 -0.013931 0.011842 + 3 H 0.000000 -1.298527 -1.030900 -0.000000 0.003488 0.009037 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 35.073823 + Kin. energy (a.u.): 145 0.000791 + Pot. energy (a.u.): 145 -76.010255 + Tot. energy (a.u.): 145 -76.009464 + Target temp. (K) : 145 200.00 + Current temp. (K) : 145 166.52 + Dipole (a.u.) : 145 -6.101200E-09 1.207996E-01 -8.339983E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 17.7 + Time prior to 1st pass: 17.7 + Resetting Diis + + + Total DFT energy = -76.010254687924 + One electron energy = -123.435476510510 + Coulomb energy = 46.999088799094 + Exchange-Corr. energy = -8.977613223268 + Nuclear repulsion energy = 9.403746246761 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = -0.0011231 Z = 0.0038906 + + Dipole moment 0.8426881639 A.U. + DMX -0.0000000065 DMXEFC 0.0000000000 + DMY 0.1207769326 DMYEFC 0.0000000000 + DMZ -0.8339881739 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8426881639 A.U. + + Dipole moment 2.1419158540 Debye(s) + DMX -0.0000000165 DMXEFC 0.0000000000 + DMY 0.3069866623 DMYEFC 0.0000000000 + DMZ -2.1198025178 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.1419158540 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 9.1450859878685840E-006 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 380.9482 -0.0000 -0.0000 + -0.0000 402.1679 1.3285 + -0.0000 1.3285 393.3911 + + Paramagnetic + -65.6558 -0.0000 -0.0000 + -0.0000 -33.6742 5.0362 + -0.0000 5.0362 -55.8541 + + Total Shielding Tensor + 315.2924 -0.0000 -0.0000 + -0.0000 368.4936 6.3648 + -0.0000 6.3648 337.5370 + + isotropic = 340.4410 + anisotropy = 43.9652 + + Principal Components and Axis System + 1 2 3 + 369.7511 336.2795 315.2924 + + 1 -0.0000 -0.0000 1.0000 + 2 0.9810 -0.1938 0.0000 + 3 0.1938 0.9810 0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 18.0 + Time prior to 1st pass: 18.0 + Resetting Diis + + + Total DFT energy = -76.010347874081 + One electron energy = -123.426366689041 + Coulomb energy = 46.993717855584 + Exchange-Corr. energy = -8.977013862459 + Nuclear repulsion energy = 9.399314821834 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030731 0.209988 -0.000000 0.007066 -0.019675 + 2 H -0.000000 1.530422 -0.612059 0.000000 -0.012072 0.010106 + 3 H 0.000000 -1.292963 -1.033634 -0.000000 0.005006 0.009570 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 35.315711 + Kin. energy (a.u.): 146 0.000885 + Pot. energy (a.u.): 146 -76.010348 + Tot. energy (a.u.): 146 -76.009463 + Target temp. (K) : 146 200.00 + Current temp. (K) : 146 186.27 + Dipole (a.u.) : 146 -8.204378E-09 1.223048E-01 -8.369208E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 18.0 + Time prior to 1st pass: 18.0 + Resetting Diis + + + Total DFT energy = -76.010439486767 + One electron energy = -123.410189704534 + Coulomb energy = 46.984796074758 + Exchange-Corr. energy = -8.975965599422 + Nuclear repulsion energy = 9.390919742430 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031116 0.210652 -0.000000 0.003478 -0.017929 + 2 H -0.000000 1.531251 -0.619344 0.000000 -0.009735 0.008089 + 3 H 0.000000 -1.287670 -1.036889 -0.000000 0.006257 0.009840 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 35.557600 + Kin. energy (a.u.): 147 0.000976 + Pot. energy (a.u.): 147 -76.010439 + Tot. energy (a.u.): 147 -76.009463 + Target temp. (K) : 147 200.00 + Current temp. (K) : 147 205.49 + Dipole (a.u.) : 147 -1.117019E-08 1.239037E-01 -8.400873E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 18.1 + Time prior to 1st pass: 18.1 + Resetting Diis + + + Total DFT energy = -76.010521524863 + One electron energy = -123.387531005617 + Coulomb energy = 46.972640249510 + Exchange-Corr. energy = -8.974507156224 + Nuclear repulsion energy = 9.378876387469 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031514 0.211378 -0.000000 -0.000150 -0.015671 + 2 H -0.000000 1.532610 -0.627068 0.000000 -0.007052 0.005861 + 3 H 0.000000 -1.282718 -1.040680 -0.000000 0.007201 0.009809 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 35.799488 + Kin. energy (a.u.): 148 0.001057 + Pot. energy (a.u.): 148 -76.010522 + Tot. energy (a.u.): 148 -76.009464 + Target temp. (K) : 148 200.00 + Current temp. (K) : 148 222.52 + Dipole (a.u.) : 148 -1.450770E-08 1.255164E-01 -8.434562E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 18.2 + Time prior to 1st pass: 18.2 + Resetting Diis + + + Total DFT energy = -76.010586686616 + One electron energy = -123.359165267234 + Coulomb energy = 46.957637567826 + Exchange-Corr. energy = -8.972686950654 + Nuclear repulsion energy = 9.363627963447 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031911 0.212157 0.000000 -0.003660 -0.012951 + 2 H -0.000000 1.534352 -0.635108 0.000000 -0.004156 0.003497 + 3 H 0.000000 -1.278161 -1.045002 -0.000000 0.007816 0.009454 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 36.041376 + Kin. energy (a.u.): 149 0.001120 + Pot. energy (a.u.): 149 -76.010587 + Tot. energy (a.u.): 149 -76.009466 + Target temp. (K) : 149 200.00 + Current temp. (K) : 149 235.87 + Dipole (a.u.) : 149 -1.755561E-08 1.270906E-01 -8.469915E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 18.3 + Time prior to 1st pass: 18.3 + Resetting Diis + + + Total DFT energy = -76.010629217017 + One electron energy = -123.326055648394 + Coulomb energy = 46.940269628789 + Exchange-Corr. energy = -8.970565376568 + Nuclear repulsion energy = 9.345722179155 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032295 0.212979 0.000000 -0.006911 -0.009834 + 2 H -0.000000 1.536319 -0.643331 0.000000 -0.001182 0.001068 + 3 H 0.000000 -1.274032 -1.049836 -0.000000 0.008093 0.008765 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 36.283265 + Kin. energy (a.u.): 150 0.001161 + Pot. energy (a.u.): 150 -76.010629 + Tot. energy (a.u.): 150 -76.009468 + Target temp. (K) : 150 200.00 + Current temp. (K) : 150 244.37 + Dipole (a.u.) : 150 -1.764613E-08 1.285795E-01 -8.506527E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 18.4 + Time prior to 1st pass: 18.4 + Resetting Diis + + + Total DFT energy = -76.010629217722 + One electron energy = -123.326049865674 + Coulomb energy = 46.940264992254 + Exchange-Corr. energy = -8.970566523458 + Nuclear repulsion energy = 9.345722179155 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = 0.0003926 Z = 0.0010668 + + Dipole moment 0.8603141606 A.U. + DMX -0.0000000176 DMXEFC 0.0000000000 + DMY 0.1285798168 DMYEFC 0.0000000000 + DMZ -0.8506513302 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8603141606 A.U. + + Dipole moment 2.1867170074 Debye(s) + DMX -0.0000000449 DMXEFC 0.0000000000 + DMY 0.3268197654 DMYEFC 0.0000000000 + DMZ -2.1621563568 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.1867170074 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 1.9111855684640671E-006 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 380.4318 -0.0000 -0.0000 + -0.0000 401.6843 1.2591 + -0.0000 1.2591 393.3344 + + Paramagnetic + -66.5025 -0.0000 -0.0000 + -0.0000 -35.2124 1.9239 + -0.0000 1.9239 -61.8941 + + Total Shielding Tensor + 313.9293 -0.0000 -0.0000 + -0.0000 366.4719 3.1830 + -0.0000 3.1830 331.4403 + + isotropic = 337.2805 + anisotropy = 44.2173 + + Principal Components and Axis System + 1 2 3 + 366.7587 331.1535 313.9293 + + 1 -0.0000 -0.0000 1.0000 + 2 0.9960 -0.0898 0.0000 + 3 0.0898 0.9960 0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 18.6 + Time prior to 1st pass: 18.6 + Resetting Diis + + + Total DFT energy = -76.010645466245 + One electron energy = -123.289309992633 + Coulomb energy = 46.921090443122 + Exchange-Corr. energy = -8.968212014632 + Nuclear repulsion energy = 9.325786097898 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032655 0.213835 0.000000 -0.009788 -0.006396 + 2 H -0.000000 1.538348 -0.651605 0.000000 0.001745 -0.001354 + 3 H 0.000000 -1.270348 -1.055142 -0.000000 0.008043 0.007749 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 36.525153 + Kin. energy (a.u.): 151 0.001175 + Pot. energy (a.u.): 151 -76.010645 + Tot. energy (a.u.): 151 -76.009471 + Target temp. (K) : 151 200.00 + Current temp. (K) : 151 247.32 + Dipole (a.u.) : 151 -1.788314E-08 1.299440E-01 -8.543965E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 18.7 + Time prior to 1st pass: 18.7 + Resetting Diis + + + Total DFT energy = -76.010634140874 + One electron energy = -123.250136255815 + Coulomb energy = 46.900704450651 + Exchange-Corr. energy = -8.965702854385 + Nuclear repulsion energy = 9.304500518676 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032981 0.214712 0.000000 -0.012206 -0.002724 + 2 H -0.000000 1.540281 -0.659798 0.000000 0.004515 -0.003704 + 3 H 0.000000 -1.267105 -1.060864 -0.000000 0.007691 0.006428 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 36.767042 + Kin. energy (a.u.): 152 0.001161 + Pot. energy (a.u.): 152 -76.010634 + Tot. energy (a.u.): 152 -76.009473 + Target temp. (K) : 152 200.00 + Current temp. (K) : 152 244.49 + Dipole (a.u.) : 152 -1.791675E-08 1.311536E-01 -8.581778E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 18.8 + Time prior to 1st pass: 18.8 + Resetting Diis + + + Total DFT energy = -76.010596279866 + One electron energy = -123.209798033708 + Coulomb energy = 46.879744354885 + Exchange-Corr. energy = -8.963117490817 + Nuclear repulsion energy = 9.282574889775 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033265 0.215597 0.000000 -0.014109 0.001089 + 2 H -0.000000 1.541966 -0.667782 0.000000 0.007034 -0.005926 + 3 H 0.000000 -1.264283 -1.066931 -0.000000 0.007075 0.004837 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 37.008930 + Kin. energy (a.u.): 153 0.001122 + Pot. energy (a.u.): 153 -76.010596 + Tot. energy (a.u.): 153 -76.009475 + Target temp. (K) : 153 200.00 + Current temp. (K) : 153 236.15 + Dipole (a.u.) : 153 -1.794311E-08 1.321869E-01 -8.619506E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 18.9 + Time prior to 1st pass: 18.9 + Resetting Diis + + + Total DFT energy = -76.010535010989 + One electron energy = -123.169572273248 + Coulomb energy = 46.858850270899 + Exchange-Corr. energy = -8.960536504632 + Nuclear repulsion energy = 9.260723495993 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033501 0.216478 0.000000 -0.015468 0.004947 + 2 H -0.000000 1.543267 -0.675437 0.000000 0.009225 -0.007970 + 3 H 0.000000 -1.261848 -1.073257 -0.000000 0.006243 0.003023 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 37.250819 + Kin. energy (a.u.): 154 0.001059 + Pot. energy (a.u.): 154 -76.010535 + Tot. energy (a.u.): 154 -76.009476 + Target temp. (K) : 154 200.00 + Current temp. (K) : 154 223.02 + Dipole (a.u.) : 154 -1.787757E-08 1.330313E-01 -8.656699E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 18.9 + Time prior to 1st pass: 18.9 + Resetting Diis + + + Total DFT energy = -76.010455146140 + One electron energy = -123.130709440778 + Coulomb energy = 46.838649780251 + Exchange-Corr. energy = -8.958038950465 + Nuclear repulsion energy = 9.239643464852 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033683 0.217342 0.000000 -0.016278 0.008755 + 2 H -0.000000 1.544065 -0.682654 0.000000 0.011028 -0.009797 + 3 H 0.000000 -1.259754 -1.079743 -0.000000 0.005250 0.001042 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 37.492707 + Kin. energy (a.u.): 155 0.000979 + Pot. energy (a.u.): 155 -76.010455 + Tot. energy (a.u.): 155 -76.009476 + Target temp. (K) : 155 200.00 + Current temp. (K) : 155 206.14 + Dipole (a.u.) : 155 -1.438722E-08 1.336822E-01 -8.692922E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 19.0 + Time prior to 1st pass: 19.0 + Resetting Diis + + + Total DFT energy = -76.010455146843 + One electron energy = -123.130706049782 + Coulomb energy = 46.838648063027 + Exchange-Corr. energy = -8.958040624940 + Nuclear repulsion energy = 9.239643464852 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = 0.0014849 Z = -0.0023665 + + Dipole moment 0.8795113793 A.U. + DMX -0.0000000145 DMXEFC 0.0000000000 + DMY 0.1336823295 DMYEFC 0.0000000000 + DMZ -0.8692924140 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8795113793 A.U. + + Dipole moment 2.2355118391 Debye(s) + DMX -0.0000000369 DMXEFC 0.0000000000 + DMY 0.3397891572 DMYEFC 0.0000000000 + DMZ -2.2095376239 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.2355118391 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 1.6051997097125305E-006 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 379.8022 -0.0000 -0.0000 + -0.0000 401.0964 1.1818 + -0.0000 1.1818 393.2244 + + Paramagnetic + -69.3587 -0.0000 0.0000 + -0.0000 -39.8503 0.2091 + 0.0000 0.2091 -70.3074 + + Total Shielding Tensor + 310.4435 -0.0000 -0.0000 + -0.0000 361.2461 1.3909 + -0.0000 1.3909 322.9171 + + isotropic = 331.5356 + anisotropy = 44.6414 + + Principal Components and Axis System + 1 2 3 + 361.2965 322.8667 310.4435 + + 1 -0.0000 -0.0000 1.0000 + 2 0.9993 -0.0362 0.0000 + 3 0.0362 0.9993 0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 19.2 + Time prior to 1st pass: 19.2 + Resetting Diis + + + Total DFT energy = -76.010362667897 + One electron energy = -123.094397448335 + Coulomb energy = 46.819739856687 + Exchange-Corr. energy = -8.955700084311 + Nuclear repulsion energy = 9.219995008062 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033809 0.218175 0.000000 -0.016554 0.012420 + 2 H -0.000000 1.544263 -0.689337 0.000000 0.012398 -0.011375 + 3 H 0.000000 -1.257946 -1.086286 -0.000000 0.004155 -0.001045 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 37.734595 + Kin. energy (a.u.): 156 0.000887 + Pot. energy (a.u.): 156 -76.010363 + Tot. energy (a.u.): 156 -76.009475 + Target temp. (K) : 156 200.00 + Current temp. (K) : 156 186.80 + Dipole (a.u.) : 156 -1.632515E-08 1.341416E-01 -8.727766E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 19.3 + Time prior to 1st pass: 19.3 + Resetting Diis + + + Total DFT energy = -76.010264151731 + One electron energy = -123.061729949520 + Coulomb energy = 46.802670954030 + Exchange-Corr. energy = -8.953589366462 + Nuclear repulsion energy = 9.202384210220 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033879 0.218966 0.000000 -0.016323 0.015853 + 2 H -0.000000 1.543786 -0.695404 0.000000 0.013306 -0.012679 + 3 H 0.000000 -1.256364 -1.092774 -0.000000 0.003017 -0.003174 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 37.976484 + Kin. energy (a.u.): 157 0.000790 + Pot. energy (a.u.): 157 -76.010264 + Tot. energy (a.u.): 157 -76.009474 + Target temp. (K) : 157 200.00 + Current temp. (K) : 157 166.38 + Dipole (a.u.) : 157 -1.584943E-08 1.344170E-01 -8.760852E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 19.4 + Time prior to 1st pass: 19.4 + Resetting Diis + + + Total DFT energy = -76.010166163669 + One electron energy = -123.033679226638 + Coulomb energy = 46.787933195837 + Exchange-Corr. energy = -8.951768712535 + Nuclear repulsion energy = 9.187348579667 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033893 0.219703 0.000000 -0.015622 0.018975 + 2 H -0.000000 1.542584 -0.700786 0.000000 0.013732 -0.013692 + 3 H 0.000000 -1.254944 -1.099095 -0.000000 0.001891 -0.005283 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 38.218372 + Kin. energy (a.u.): 158 0.000695 + Pot. energy (a.u.): 158 -76.010166 + Tot. energy (a.u.): 158 -76.009471 + Target temp. (K) : 158 200.00 + Current temp. (K) : 158 146.27 + Dipole (a.u.) : 158 -1.413900E-08 1.345199E-01 -8.791843E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 19.5 + Time prior to 1st pass: 19.5 + Resetting Diis + + + Total DFT energy = -76.010074675949 + One electron energy = -123.011074502525 + Coulomb energy = 46.775945484152 + Exchange-Corr. energy = -8.950291125620 + Nuclear repulsion energy = 9.175345468043 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033853 0.220377 0.000000 -0.014495 0.021714 + 2 H -0.000000 1.540632 -0.705431 0.000000 0.013666 -0.014400 + 3 H 0.000000 -1.253625 -1.105141 -0.000000 0.000828 -0.007315 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 38.460261 + Kin. energy (a.u.): 159 0.000607 + Pot. energy (a.u.): 159 -76.010075 + Tot. energy (a.u.): 159 -76.009468 + Target temp. (K) : 159 200.00 + Current temp. (K) : 159 127.71 + Dipole (a.u.) : 159 -1.288782E-08 1.344643E-01 -8.820437E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 19.6 + Time prior to 1st pass: 19.6 + Resetting Diis + + + Total DFT energy = -76.009994543592 + One electron energy = -122.994585200319 + Coulomb energy = 46.767047002860 + Exchange-Corr. energy = -8.949199611556 + Nuclear repulsion energy = 9.166743265423 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033763 0.220978 0.000000 -0.012985 0.024010 + 2 H -0.000000 1.537929 -0.709306 0.000000 0.013110 -0.014797 + 3 H 0.000000 -1.252348 -1.110804 -0.000000 -0.000126 -0.009214 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 38.702149 + Kin. energy (a.u.): 160 0.000531 + Pot. energy (a.u.): 160 -76.009995 + Tot. energy (a.u.): 160 -76.009464 + Target temp. (K) : 160 200.00 + Current temp. (K) : 160 111.69 + Dipole (a.u.) : 160 -1.439485E-08 1.342660E-01 -8.846376E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 19.7 + Time prior to 1st pass: 19.7 + Resetting Diis + + + Total DFT energy = -76.009994543904 + One electron energy = -122.994580718121 + Coulomb energy = 46.767042961574 + Exchange-Corr. energy = -8.949200052781 + Nuclear repulsion energy = 9.166743265423 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = 0.0015479 Z = -0.0052286 + + Dipole moment 0.8947676804 A.U. + DMX -0.0000000144 DMXEFC 0.0000000000 + DMY 0.1342657695 DMYEFC 0.0000000000 + DMZ -0.8846365949 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8947676804 A.U. + + Dipole moment 2.2742897815 Debye(s) + DMX -0.0000000366 DMXEFC 0.0000000000 + DMY 0.3412721249 DMYEFC 0.0000000000 + DMZ -2.2485389361 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.2742897815 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 1.3129010859681612E-006 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 379.3125 -0.0000 -0.0000 + -0.0000 400.6367 1.1266 + -0.0000 1.1266 393.1521 + + Paramagnetic + -70.5365 -0.0000 0.0000 + -0.0000 -44.2286 1.6651 + 0.0000 1.6651 -75.6194 + + Total Shielding Tensor + 308.7760 -0.0000 -0.0000 + -0.0000 356.4081 2.7917 + -0.0000 2.7917 317.5327 + + isotropic = 327.5723 + anisotropy = 43.5529 + + Principal Components and Axis System + 1 2 3 + 356.6076 317.3332 308.7760 + + 1 -0.0000 -0.0000 1.0000 + 2 0.9975 -0.0713 0.0000 + 3 0.0713 0.9975 0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 19.9 + Time prior to 1st pass: 19.9 + Resetting Diis + + + Total DFT energy = -76.009929079943 + One electron energy = -122.984455390561 + Coulomb energy = 46.761200219981 + Exchange-Corr. energy = -8.948488842987 + Nuclear repulsion energy = 9.161814933624 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033628 0.221499 0.000000 -0.011136 0.025815 + 2 H -0.000000 1.534501 -0.712388 0.000000 0.012070 -0.014880 + 3 H 0.000000 -1.251058 -1.115988 -0.000000 -0.000934 -0.010935 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 38.944038 + Kin. energy (a.u.): 161 0.000470 + Pot. energy (a.u.): 161 -76.009929 + Tot. energy (a.u.): 161 -76.009459 + Target temp. (K) : 161 200.00 + Current temp. (K) : 161 98.88 + Dipole (a.u.) : 161 -1.427560E-08 1.339195E-01 -8.869620E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 19.9 + Time prior to 1st pass: 19.9 + Resetting Diis + + + Total DFT energy = -76.009879823290 + One electron energy = -122.981490266478 + Coulomb energy = 46.759131611744 + Exchange-Corr. energy = -8.948254367419 + Nuclear repulsion energy = 9.160733198862 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033454 0.221934 0.000000 -0.009002 0.027083 + 2 H -0.000000 1.530396 -0.714674 0.000000 0.010563 -0.014652 + 3 H 0.000000 -1.249711 -1.120602 -0.000000 -0.001561 -0.012431 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 39.185926 + Kin. energy (a.u.): 162 0.000425 + Pot. energy (a.u.): 162 -76.009880 + Tot. energy (a.u.): 162 -76.009454 + Target temp. (K) : 162 200.00 + Current temp. (K) : 162 89.56 + Dipole (a.u.) : 162 -1.415197E-08 1.334850E-01 -8.889587E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 20.0 + Time prior to 1st pass: 20.0 + Resetting Diis + + + Total DFT energy = -76.009846387647 + One electron energy = -122.985927359701 + Coulomb energy = 46.761030187275 + Exchange-Corr. energy = -8.948513842683 + Nuclear repulsion energy = 9.163564627461 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033248 0.222278 0.000000 -0.006632 0.027790 + 2 H -0.000000 1.525688 -0.716175 0.000000 0.008616 -0.014123 + 3 H 0.000000 -1.248270 -1.124566 -0.000000 -0.001983 -0.013667 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 39.427815 + Kin. energy (a.u.): 163 0.000397 + Pot. energy (a.u.): 163 -76.009846 + Tot. energy (a.u.): 163 -76.009449 + Target temp. (K) : 163 200.00 + Current temp. (K) : 163 83.63 + Dipole (a.u.) : 163 -1.444835E-08 1.329728E-01 -8.906242E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 20.1 + Time prior to 1st pass: 20.1 + Resetting Diis + + + Total DFT energy = -76.009826611213 + One electron energy = -122.997178516587 + Coulomb energy = 46.766282534086 + Exchange-Corr. energy = -8.949194548195 + Nuclear repulsion energy = 9.170263919482 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033018 0.222529 0.000000 -0.004073 0.027924 + 2 H -0.000000 1.520478 -0.716915 0.000000 0.006259 -0.013305 + 3 H 0.000000 -1.246711 -1.127810 -0.000000 -0.002185 -0.014619 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 39.669703 + Kin. energy (a.u.): 164 0.000383 + Pot. energy (a.u.): 164 -76.009827 + Tot. energy (a.u.): 164 -76.009444 + Target temp. (K) : 164 200.00 + Current temp. (K) : 164 80.60 + Dipole (a.u.) : 164 -1.306942E-08 1.323630E-01 -8.919749E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 20.2 + Time prior to 1st pass: 20.2 + Resetting Diis + + + Total DFT energy = -76.009816908415 + One electron energy = -123.014887215530 + Coulomb energy = 46.774674863409 + Exchange-Corr. energy = -8.950271951455 + Nuclear repulsion energy = 9.180667395162 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032773 0.222686 0.000000 -0.001391 0.027482 + 2 H -0.000000 1.514886 -0.716933 0.000000 0.003544 -0.012221 + 3 H 0.000000 -1.245021 -1.130281 -0.000000 -0.002153 -0.015261 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 39.911591 + Kin. energy (a.u.): 165 0.000379 + Pot. energy (a.u.): 165 -76.009817 + Tot. energy (a.u.): 165 -76.009438 + Target temp. (K) : 165 200.00 + Current temp. (K) : 165 79.70 + Dipole (a.u.) : 165 -1.189999E-08 1.317163E-01 -8.929815E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 20.3 + Time prior to 1st pass: 20.3 + Resetting Diis + + + Total DFT energy = -76.009816917083 + One electron energy = -123.014666926883 + Coulomb energy = 46.774423442478 + Exchange-Corr. energy = -8.950240827840 + Nuclear repulsion energy = 9.180667395162 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = 0.0007685 Z = -0.0065728 + + Dipole moment 0.9026498908 A.U. + DMX -0.0000000119 DMXEFC 0.0000000000 + DMY 0.1317462449 DMYEFC 0.0000000000 + DMZ -0.8929836238 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.9026498908 A.U. + + Dipole moment 2.2943245136 Debye(s) + DMX -0.0000000304 DMXEFC 0.0000000000 + DMY 0.3348680837 DMYEFC 0.0000000000 + DMZ -2.2697551278 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.2943245136 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 7.1702176727778212E-006 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 379.1338 -0.0000 -0.0000 + -0.0000 400.4614 1.1079 + -0.0000 1.1079 393.1781 + + Paramagnetic + -67.9324 -0.0000 -0.0000 + -0.0000 -44.7884 5.4199 + -0.0000 5.4199 -74.6631 + + Total Shielding Tensor + 311.2014 -0.0000 -0.0000 + -0.0000 355.6730 6.5278 + -0.0000 6.5278 318.5151 + + isotropic = 328.4632 + anisotropy = 42.4849 + + Principal Components and Axis System + 1 2 3 + 356.7865 317.4016 311.2014 + + 1 -0.0000 -0.0000 1.0000 + 2 0.9858 -0.1681 0.0000 + 3 0.1681 0.9858 0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 20.5 + Time prior to 1st pass: 20.5 + Resetting Diis + + + Total DFT energy = -76.009812802104 + One electron energy = -123.038569645251 + Coulomb energy = 46.785982355716 + Exchange-Corr. energy = -8.951714668991 + Nuclear repulsion energy = 9.194489156422 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032520 0.222749 0.000000 0.001342 0.026483 + 2 H -0.000000 1.509059 -0.716283 0.000000 0.000537 -0.010907 + 3 H 0.000000 -1.243200 -1.131936 -0.000000 -0.001879 -0.015576 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 40.153480 + Kin. energy (a.u.): 166 0.000380 + Pot. energy (a.u.): 166 -76.009813 + Tot. energy (a.u.): 166 -76.009433 + Target temp. (K) : 166 200.00 + Current temp. (K) : 166 79.97 + Dipole (a.u.) : 166 -1.191724E-08 1.310745E-01 -8.936538E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 20.5 + Time prior to 1st pass: 20.5 + Resetting Diis + + + Total DFT energy = -76.009809626943 + One electron energy = -123.067933062124 + Coulomb energy = 46.800339842113 + Exchange-Corr. energy = -8.953539290048 + Nuclear repulsion energy = 9.211322883116 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032270 0.222722 0.000000 0.004064 0.024954 + 2 H -0.000000 1.503158 -0.715033 0.000000 -0.002693 -0.009395 + 3 H 0.000000 -1.241263 -1.132753 -0.000000 -0.001370 -0.015559 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 40.395368 + Kin. energy (a.u.): 167 0.000382 + Pot. energy (a.u.): 167 -76.009810 + Tot. energy (a.u.): 167 -76.009427 + Target temp. (K) : 167 200.00 + Current temp. (K) : 167 80.46 + Dipole (a.u.) : 167 -1.187390E-08 1.303904E-01 -8.939826E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 20.6 + Time prior to 1st pass: 20.6 + Resetting Diis + + + Total DFT energy = -76.009803395086 + One electron energy = -123.101816099172 + Coulomb energy = 46.817018974774 + Exchange-Corr. energy = -8.955654941010 + Nuclear repulsion energy = 9.230648670322 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032033 0.222608 0.000000 0.006682 0.022945 + 2 H -0.000000 1.497360 -0.713260 0.000000 -0.006051 -0.007739 + 3 H 0.000000 -1.239237 -1.132725 -0.000000 -0.000631 -0.015205 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 40.637257 + Kin. energy (a.u.): 168 0.000382 + Pot. energy (a.u.): 168 -76.009803 + Tot. energy (a.u.): 168 -76.009422 + Target temp. (K) : 168 200.00 + Current temp. (K) : 168 80.31 + Dipole (a.u.) : 168 -1.222934E-08 1.297212E-01 -8.939770E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 20.7 + Time prior to 1st pass: 20.7 + Resetting Diis + + + Total DFT energy = -76.009791530704 + One electron energy = -123.139119831534 + Coulomb energy = 46.835473991876 + Exchange-Corr. energy = -8.957992679784 + Nuclear repulsion energy = 9.251846988737 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031816 0.222415 0.000000 0.009105 0.020520 + 2 H -0.000000 1.491849 -0.711051 0.000000 -0.009428 -0.005998 + 3 H 0.000000 -1.237160 -1.131867 -0.000000 0.000323 -0.014522 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 40.879145 + Kin. energy (a.u.): 169 0.000375 + Pot. energy (a.u.): 169 -76.009792 + Tot. energy (a.u.): 169 -76.009416 + Target temp. (K) : 169 200.00 + Current temp. (K) : 169 79.02 + Dipole (a.u.) : 169 -1.126223E-08 1.290913E-01 -8.936478E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 20.8 + Time prior to 1st pass: 20.8 + Resetting Diis + + + Total DFT energy = -76.009773459998 + One electron energy = -123.178605187709 + Coulomb energy = 46.855088987840 + Exchange-Corr. energy = -8.960474607751 + Nuclear repulsion energy = 9.274217347622 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031630 0.222150 0.000000 0.011235 0.017761 + 2 H -0.000000 1.486811 -0.708497 0.000000 -0.012707 -0.004239 + 3 H 0.000000 -1.235086 -1.130209 -0.000000 0.001471 -0.013522 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 41.121034 + Kin. energy (a.u.): 170 0.000363 + Pot. energy (a.u.): 170 -76.009773 + Tot. energy (a.u.): 170 -76.009410 + Target temp. (K) : 170 200.00 + Current temp. (K) : 170 76.47 + Dipole (a.u.) : 170 -9.926471E-09 1.285254E-01 -8.930100E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 20.9 + Time prior to 1st pass: 20.9 + Resetting Diis + + + Total DFT energy = -76.009773460396 + One electron energy = -123.178609149318 + Coulomb energy = 46.855091990989 + Exchange-Corr. energy = -8.960473649689 + Nuclear repulsion energy = 9.274217347622 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = -0.0001311 Z = -0.0061509 + + Dipole moment 0.9022122071 A.U. + DMX -0.0000000099 DMXEFC 0.0000000000 + DMY 0.1285258398 DMYEFC 0.0000000000 + DMZ -0.8930106244 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.9022122071 A.U. + + Dipole moment 2.2932120242 Debye(s) + DMX -0.0000000251 DMXEFC 0.0000000000 + DMY 0.3266825687 DMYEFC 0.0000000000 + DMZ -2.2698237569 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.2932120242 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 1.6276336335003725E-006 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 379.2726 -0.0000 -0.0000 + -0.0000 400.5874 1.1164 + -0.0000 1.1164 393.2859 + + Paramagnetic + -62.7497 -0.0000 -0.0000 + -0.0000 -40.9480 8.3968 + -0.0000 8.3968 -68.9290 + + Total Shielding Tensor + 316.5229 -0.0000 -0.0000 + -0.0000 359.6393 9.5132 + -0.0000 9.5132 324.3569 + + isotropic = 333.5064 + anisotropy = 42.8018 + + Principal Components and Axis System + 1 2 3 + 362.0409 321.9553 316.5229 + + 1 -0.0000 0.0000 1.0000 + 2 0.9696 -0.2448 0.0000 + 3 0.2448 0.9696 -0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 21.1 + Time prior to 1st pass: 21.1 + Resetting Diis + + + Total DFT energy = -76.009750882797 + One electron energy = -123.218933824942 + Coulomb energy = 46.875198464606 + Exchange-Corr. energy = -8.963016470028 + Nuclear repulsion energy = 9.297000947568 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031480 0.221821 0.000000 0.012972 0.014760 + 2 H -0.000000 1.482427 -0.705690 0.000000 -0.015760 -0.002534 + 3 H 0.000000 -1.233075 -1.127798 -0.000000 0.002788 -0.012226 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 41.362922 + Kin. energy (a.u.): 171 0.000347 + Pot. energy (a.u.): 171 -76.009751 + Tot. energy (a.u.): 171 -76.009404 + Target temp. (K) : 171 200.00 + Current temp. (K) : 171 73.02 + Dipole (a.u.) : 171 -9.630279E-09 1.280471E-01 -8.920828E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 21.2 + Time prior to 1st pass: 21.2 + Resetting Diis + + + Total DFT energy = -76.009727654955 + One electron energy = -123.258712864800 + Coulomb energy = 46.895109671902 + Exchange-Corr. energy = -8.965530485717 + Nuclear repulsion energy = 9.319406023660 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031374 0.221438 -0.000000 0.014221 0.011620 + 2 H -0.000000 1.478866 -0.702721 0.000000 -0.018460 -0.000955 + 3 H 0.000000 -1.231198 -1.124698 -0.000000 0.004239 -0.010665 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 41.604810 + Kin. energy (a.u.): 172 0.000330 + Pot. energy (a.u.): 172 -76.009728 + Tot. energy (a.u.): 172 -76.009398 + Target temp. (K) : 172 200.00 + Current temp. (K) : 172 69.50 + Dipole (a.u.) : 172 -9.335117E-09 1.276786E-01 -8.908882E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 21.2 + Time prior to 1st pass: 21.2 + Resetting Diis + + + Total DFT energy = -76.009709268826 + One electron energy = -123.296540957698 + Coulomb energy = 46.914125722663 + Exchange-Corr. energy = -8.967928297359 + Nuclear repulsion energy = 9.340634263569 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031316 0.221012 -0.000000 0.014898 0.008450 + 2 H -0.000000 1.476280 -0.699671 0.000000 -0.020680 0.000427 + 3 H 0.000000 -1.229536 -1.120985 -0.000000 0.005783 -0.008877 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 41.846699 + Kin. energy (a.u.): 173 0.000318 + Pot. energy (a.u.): 173 -76.009709 + Tot. energy (a.u.): 173 -76.009391 + Target temp. (K) : 173 200.00 + Current temp. (K) : 173 67.04 + Dipole (a.u.) : 173 -9.230778E-09 1.274386E-01 -8.894512E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 21.3 + Time prior to 1st pass: 21.3 + Resetting Diis + + + Total DFT energy = -76.009701991301 + One electron energy = -123.331053155431 + Coulomb energy = 46.931567752954 + Exchange-Corr. energy = -8.970123788110 + Nuclear repulsion energy = 9.359907199285 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031308 0.220553 -0.000000 0.014936 0.005361 + 2 H -0.000000 1.474800 -0.696613 0.000000 -0.022309 0.001548 + 3 H 0.000000 -1.228173 -1.116750 -0.000000 0.007373 -0.006909 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 42.088587 + Kin. energy (a.u.): 174 0.000318 + Pot. energy (a.u.): 174 -76.009702 + Tot. energy (a.u.): 174 -76.009384 + Target temp. (K) : 174 200.00 + Current temp. (K) : 174 66.92 + Dipole (a.u.) : 174 -9.486085E-09 1.273416E-01 -8.877985E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 21.4 + Time prior to 1st pass: 21.4 + Resetting Diis + + + Total DFT energy = -76.009711781032 + One electron energy = -123.360967661252 + Coulomb energy = 46.946798039987 + Exchange-Corr. energy = -8.972036037074 + Nuclear repulsion energy = 9.376493877307 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031352 0.220070 -0.000000 0.014298 0.002459 + 2 H -0.000000 1.474526 -0.693610 0.000000 -0.023252 0.002360 + 3 H 0.000000 -1.227200 -1.112094 -0.000000 0.008953 -0.004819 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 42.330476 + Kin. energy (a.u.): 175 0.000334 + Pot. energy (a.u.): 175 -76.009712 + Tot. energy (a.u.): 175 -76.009378 + Target temp. (K) : 175 200.00 + Current temp. (K) : 175 70.36 + Dipole (a.u.) : 175 -9.657292E-09 1.273956E-01 -8.859590E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 21.5 + Time prior to 1st pass: 21.5 + Resetting Diis + + + Total DFT energy = -76.009711781319 + One electron energy = -123.360970609775 + Coulomb energy = 46.946800092384 + Exchange-Corr. energy = -8.972035141235 + Nuclear repulsion energy = 9.376493877307 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = -0.0003493 Z = -0.0045142 + + Dipole moment 0.8950717205 A.U. + DMX -0.0000000097 DMXEFC 0.0000000000 + DMY 0.1273956997 DMYEFC 0.0000000000 + DMZ -0.8859592093 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8950717205 A.U. + + Dipole moment 2.2750625803 Debye(s) + DMX -0.0000000246 DMXEFC 0.0000000000 + DMY 0.3238100173 DMYEFC 0.0000000000 + DMZ -2.2519007121 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.2750625803 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 1.2149948489246844E-006 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 379.5853 -0.0000 -0.0000 + -0.0000 400.8857 1.1420 + -0.0000 1.1420 393.3926 + + Paramagnetic + -58.7138 0.0000 0.0000 + 0.0000 -35.8407 8.0325 + 0.0000 8.0325 -63.1415 + + Total Shielding Tensor + 320.8714 -0.0000 -0.0000 + -0.0000 365.0450 9.1744 + -0.0000 9.1744 330.2511 + + isotropic = 338.7225 + anisotropy = 42.8901 + + Principal Components and Axis System + 1 2 3 + 367.3159 327.9802 320.8714 + + 1 -0.0000 0.0000 1.0000 + 2 0.9707 -0.2403 0.0000 + 3 0.2403 0.9707 0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 21.7 + Time prior to 1st pass: 21.7 + Resetting Diis + + + Total DFT energy = -76.009743154823 + One electron energy = -123.385141280506 + Coulomb energy = 46.959247233249 + Exchange-Corr. energy = -8.973592788002 + Nuclear repulsion energy = 9.389743680436 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031446 0.219575 -0.000000 0.012981 -0.000154 + 2 H -0.000000 1.475521 -0.690708 0.000000 -0.023445 0.002828 + 3 H 0.000000 -1.226708 -1.107131 -0.000000 0.010463 -0.002675 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 42.572364 + Kin. energy (a.u.): 176 0.000372 + Pot. energy (a.u.): 176 -76.009743 + Tot. energy (a.u.): 176 -76.009371 + Target temp. (K) : 176 200.00 + Current temp. (K) : 176 78.25 + Dipole (a.u.) : 176 -4.331338E-09 1.276012E-01 -8.839633E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 21.8 + Time prior to 1st pass: 21.8 + Resetting Diis + + + Total DFT energy = -76.009798225232 + One electron energy = -123.402635379893 + Coulomb energy = 46.968446712167 + Exchange-Corr. energy = -8.974734553807 + Nuclear repulsion energy = 9.399124996301 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031585 0.219076 -0.000000 0.011024 -0.002391 + 2 H -0.000000 1.477804 -0.687938 0.000000 -0.022860 0.002941 + 3 H 0.000000 -1.226784 -1.101984 -0.000000 0.011836 -0.000550 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 42.814253 + Kin. energy (a.u.): 177 0.000432 + Pot. energy (a.u.): 177 -76.009798 + Tot. energy (a.u.): 177 -76.009366 + Target temp. (K) : 177 200.00 + Current temp. (K) : 177 90.99 + Dipole (a.u.) : 177 -4.379324E-09 1.279502E-01 -8.818428E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 21.9 + Time prior to 1st pass: 21.9 + Resetting Diis + + + Total DFT energy = -76.009876143931 + One electron energy = -123.412778221653 + Coulomb energy = 46.974059045987 + Exchange-Corr. energy = -8.975418481429 + Nuclear repulsion energy = 9.404261513164 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031763 0.218582 -0.000000 0.008507 -0.004185 + 2 H -0.000000 1.481350 -0.685312 0.000000 -0.021509 0.002710 + 3 H 0.000000 -1.227506 -1.096775 -0.000000 0.013002 0.001474 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 43.056141 + Kin. energy (a.u.): 178 0.000515 + Pot. energy (a.u.): 178 -76.009876 + Tot. energy (a.u.): 178 -76.009361 + Target temp. (K) : 178 200.00 + Current temp. (K) : 178 108.35 + Dipole (a.u.) : 178 -2.895159E-09 1.284247E-01 -8.796289E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 21.9 + Time prior to 1st pass: 21.9 + Resetting Diis + + + Total DFT energy = -76.009973084533 + One electron energy = -123.415495736891 + Coulomb energy = 46.976228648107 + Exchange-Corr. energy = -8.975661434334 + Nuclear repulsion energy = 9.404955438586 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031971 0.218101 -0.000000 0.005545 -0.005492 + 2 H -0.000000 1.486084 -0.682823 0.000000 -0.019445 0.002167 + 3 H 0.000000 -1.228941 -1.091625 -0.000000 0.013900 0.003325 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 43.298029 + Kin. energy (a.u.): 179 0.000615 + Pot. energy (a.u.): 179 -76.009973 + Tot. energy (a.u.): 179 -76.009358 + Target temp. (K) : 179 200.00 + Current temp. (K) : 179 129.49 + Dipole (a.u.) : 179 -3.001632E-09 1.290243E-01 -8.773347E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 22.0 + Time prior to 1st pass: 22.0 + Resetting Diis + + + Total DFT energy = -76.010082765315 + One electron energy = -123.409812152756 + Coulomb energy = 46.973865462210 + Exchange-Corr. energy = -8.975330238553 + Nuclear repulsion energy = 9.401194163784 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032198 0.217637 -0.000000 0.002295 -0.006288 + 2 H -0.000000 1.491890 -0.680445 0.000000 -0.016760 0.001367 + 3 H 0.000000 -1.231137 -1.086641 -0.000000 0.014465 0.004922 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 43.539918 + Kin. energy (a.u.): 180 0.000727 + Pot. energy (a.u.): 180 -76.010083 + Tot. energy (a.u.): 180 -76.009356 + Target temp. (K) : 180 200.00 + Current temp. (K) : 180 153.06 + Dipole (a.u.) : 180 -3.028415E-09 1.296557E-01 -8.750290E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 22.1 + Time prior to 1st pass: 22.1 + Resetting Diis + + + Total DFT energy = -76.010082766861 + One electron energy = -123.409885036545 + Coulomb energy = 46.973947454011 + Exchange-Corr. energy = -8.975339348111 + Nuclear repulsion energy = 9.401194163784 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = 0.0003166 Z = -0.0025990 + + Dipole moment 0.8845830759 A.U. + DMX -0.0000000030 DMXEFC 0.0000000000 + DMY 0.1296393911 DMYEFC 0.0000000000 + DMZ -0.8750319117 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8845830759 A.U. + + Dipole moment 2.2484029034 Debye(s) + DMX -0.0000000077 DMXEFC 0.0000000000 + DMY 0.3295129552 DMYEFC 0.0000000000 + DMZ -2.2241260820 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.2484029034 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 1.2678436591883351E-005 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 379.8855 -0.0000 -0.0000 + -0.0000 401.1715 1.1798 + -0.0000 1.1798 393.4102 + + Paramagnetic + -59.4559 -0.0000 0.0000 + -0.0000 -33.5521 4.6102 + 0.0000 4.6102 -61.6259 + + Total Shielding Tensor + 320.4295 -0.0000 -0.0000 + -0.0000 367.6195 5.7900 + -0.0000 5.7900 331.7843 + + isotropic = 339.9445 + anisotropy = 42.8810 + + Principal Components and Axis System + 1 2 3 + 368.5318 330.8721 320.4295 + + 1 -0.0000 0.0000 1.0000 + 2 0.9878 -0.1556 0.0000 + 3 0.1556 0.9878 -0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 22.3 + Time prior to 1st pass: 22.3 + Resetting Diis + + + Total DFT energy = -76.010197267865 + One electron energy = -123.396813437545 + Coulomb energy = 46.968026402660 + Exchange-Corr. energy = -8.974554473221 + Nuclear repulsion energy = 9.393144240240 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032434 0.217194 -0.000000 -0.001092 -0.006581 + 2 H -0.000000 1.498618 -0.678137 0.000000 -0.013563 0.000370 + 3 H 0.000000 -1.234124 -1.081919 -0.000000 0.014654 0.006211 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 43.781806 + Kin. energy (a.u.): 181 0.000843 + Pot. energy (a.u.): 181 -76.010197 + Tot. energy (a.u.): 181 -76.009355 + Target temp. (K) : 181 200.00 + Current temp. (K) : 181 177.40 + Dipole (a.u.) : 181 -2.850105E-09 1.303404E-01 -8.726853E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 22.4 + Time prior to 1st pass: 22.4 + Resetting Diis + + + Total DFT energy = -76.010308105042 + One electron energy = -123.377142430688 + Coulomb energy = 46.959076125954 + Exchange-Corr. energy = -8.973377833908 + Nuclear repulsion energy = 9.381136033600 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032666 0.216773 -0.000000 -0.004439 -0.006396 + 2 H -0.000000 1.506090 -0.675849 0.000000 -0.009993 -0.000749 + 3 H 0.000000 -1.237912 -1.077531 -0.000000 0.014432 0.007145 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 44.023695 + Kin. energy (a.u.): 182 0.000954 + Pot. energy (a.u.): 182 -76.010308 + Tot. energy (a.u.): 182 -76.009355 + Target temp. (K) : 182 200.00 + Current temp. (K) : 182 200.74 + Dipole (a.u.) : 182 -2.790030E-09 1.309983E-01 -8.703413E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 22.5 + Time prior to 1st pass: 22.5 + Resetting Diis + + + Total DFT energy = -76.010407173900 + One electron energy = -123.351386392222 + Coulomb energy = 46.947157354466 + Exchange-Corr. energy = -8.971820772421 + Nuclear repulsion energy = 9.365642636277 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032883 0.216375 -0.000000 -0.007594 -0.005776 + 2 H -0.000000 1.514105 -0.673520 0.000000 -0.006190 -0.001918 + 3 H 0.000000 -1.242485 -1.073532 -0.000000 0.013784 0.007695 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 44.265583 + Kin. energy (a.u.): 183 0.001052 + Pot. energy (a.u.): 183 -76.010407 + Tot. energy (a.u.): 183 -76.009356 + Target temp. (K) : 183 200.00 + Current temp. (K) : 183 221.39 + Dipole (a.u.) : 183 -4.258828E-09 1.316008E-01 -8.680019E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 22.5 + Time prior to 1st pass: 22.5 + Resetting Diis + + + Total DFT energy = -76.010487592111 + One electron energy = -123.320543684716 + Coulomb energy = 46.932744648536 + Exchange-Corr. energy = -8.969943789468 + Nuclear repulsion energy = 9.347255233537 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033074 0.215996 -0.000000 -0.010416 -0.004786 + 2 H -0.000000 1.522453 -0.671087 0.000000 -0.002294 -0.003068 + 3 H 0.000000 -1.247805 -1.069954 -0.000000 0.012710 0.007854 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 44.507472 + Kin. energy (a.u.): 184 0.001130 + Pot. energy (a.u.): 184 -76.010488 + Tot. energy (a.u.): 184 -76.009357 + Target temp. (K) : 184 200.00 + Current temp. (K) : 184 237.95 + Dipole (a.u.) : 184 -6.002386E-09 1.321097E-01 -8.656720E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 22.6 + Time prior to 1st pass: 22.6 + Resetting Diis + + + Total DFT energy = -76.010544296536 + One electron energy = -123.285803064865 + Coulomb energy = 46.916423656047 + Exchange-Corr. energy = -8.967821088090 + Nuclear repulsion energy = 9.326656200372 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033229 0.215634 -0.000000 -0.012796 -0.003498 + 2 H -0.000000 1.530919 -0.668489 0.000000 0.001562 -0.004137 + 3 H 0.000000 -1.253813 -1.066806 0.000000 0.011234 0.007635 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 44.749360 + Kin. energy (a.u.): 185 0.001185 + Pot. energy (a.u.): 185 -76.010544 + Tot. energy (a.u.): 185 -76.009360 + Target temp. (K) : 185 200.00 + Current temp. (K) : 185 249.40 + Dipole (a.u.) : 185 -6.313586E-09 1.324905E-01 -8.633528E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 22.7 + Time prior to 1st pass: 22.7 + Resetting Diis + + + Total DFT energy = -76.010544304322 + One electron energy = -123.285988386438 + Coulomb energy = 46.916636210839 + Exchange-Corr. energy = -8.967848329095 + Nuclear repulsion energy = 9.326656200372 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = 0.0011275 Z = -0.0010225 + + Dipole moment 0.8734442853 A.U. + DMX -0.0000000063 DMXEFC 0.0000000000 + DMY 0.1324570527 DMYEFC 0.0000000000 + DMZ -0.8633423705 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8734442853 A.U. + + Dipole moment 2.2200907077 Debye(s) + DMX -0.0000000160 DMXEFC 0.0000000000 + DMY 0.3366747907 DMYEFC 0.0000000000 + DMZ -2.1944140073 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.2200907077 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 8.1988643990879200E-006 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 380.0741 -0.0000 -0.0000 + -0.0000 401.3494 1.2136 + -0.0000 1.2136 393.3194 + + Paramagnetic + -65.5430 -0.0000 0.0000 + -0.0000 -35.8154 0.8955 + 0.0000 0.8955 -64.9397 + + Total Shielding Tensor + 314.5311 -0.0000 0.0000 + -0.0000 365.5341 2.1091 + 0.0000 2.1091 328.3797 + + isotropic = 336.1483 + anisotropy = 44.2577 + + Principal Components and Axis System + 1 2 3 + 365.6534 328.2604 314.5311 + + 1 -0.0000 0.0000 1.0000 + 2 0.9984 -0.0565 0.0000 + 3 0.0565 0.9984 -0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 22.9 + Time prior to 1st pass: 22.9 + Resetting Diis + + + Total DFT energy = -76.010574393708 + One electron energy = -123.248470069029 + Coulomb energy = 46.898838924561 + Exchange-Corr. energy = -8.965534402080 + Nuclear repulsion energy = 9.304591152842 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033340 0.215284 -0.000000 -0.014650 -0.001997 + 2 H -0.000000 1.539291 -0.665669 -0.000000 0.005256 -0.005073 + 3 H 0.000000 -1.260427 -1.064077 0.000000 0.009394 0.007069 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 44.991248 + Kin. energy (a.u.): 186 0.001212 + Pot. energy (a.u.): 186 -76.010574 + Tot. energy (a.u.): 186 -76.009362 + Target temp. (K) : 186 200.00 + Current temp. (K) : 186 255.20 + Dipole (a.u.) : 186 -6.832826E-09 1.327141E-01 -8.610423E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 23.0 + Time prior to 1st pass: 23.0 + Resetting Diis + + + Total DFT energy = -76.010577279496 + One electron energy = -123.209910382265 + Coulomb energy = 46.880660695656 + Exchange-Corr. energy = -8.963168557634 + Nuclear repulsion energy = 9.281840964747 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033400 0.214942 0.000000 -0.015930 -0.000371 + 2 H -0.000000 1.547369 -0.662576 -0.000000 0.008686 -0.005831 + 3 H 0.000000 -1.267544 -1.061735 0.000000 0.007244 0.006202 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 45.233137 + Kin. energy (a.u.): 187 0.001213 + Pot. energy (a.u.): 187 -76.010577 + Tot. energy (a.u.): 187 -76.009365 + Target temp. (K) : 187 200.00 + Current temp. (K) : 187 255.27 + Dipole (a.u.) : 187 -7.510725E-09 1.327602E-01 -8.587367E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 23.1 + Time prior to 1st pass: 23.1 + Resetting Diis + + + Total DFT energy = -76.010554557234 + One electron energy = -123.171513212716 + Coulomb energy = 46.862574780304 + Exchange-Corr. energy = -8.960810796267 + Nuclear repulsion energy = 9.259194671445 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033406 0.214601 0.000000 -0.016613 0.001288 + 2 H -0.000000 1.554966 -0.659169 -0.000000 0.011761 -0.006382 + 3 H 0.000000 -1.275047 -1.059734 0.000000 0.004852 0.005094 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 45.475025 + Kin. energy (a.u.): 188 0.001188 + Pot. energy (a.u.): 188 -76.010555 + Tot. energy (a.u.): 188 -76.009367 + Target temp. (K) : 188 200.00 + Current temp. (K) : 188 250.01 + Dipole (a.u.) : 188 -6.288663E-09 1.326128E-01 -8.564300E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 23.2 + Time prior to 1st pass: 23.2 + Resetting Diis + + + Total DFT energy = -76.010509772477 + One electron energy = -123.134634940647 + Coulomb energy = 46.845246858398 + Exchange-Corr. energy = -8.958545681146 + Nuclear repulsion energy = 9.237423990918 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033355 0.214256 0.000000 -0.016702 0.002890 + 2 H -0.000000 1.561915 -0.655419 -0.000000 0.014411 -0.006700 + 3 H 0.000000 -1.282807 -1.058011 0.000000 0.002291 0.003810 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 45.716914 + Kin. energy (a.u.): 189 0.001141 + Pot. energy (a.u.): 189 -76.010510 + Tot. energy (a.u.): 189 -76.009369 + Target temp. (K) : 189 200.00 + Current temp. (K) : 189 240.19 + Dipole (a.u.) : 189 -6.837911E-09 1.322654E-01 -8.541160E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 23.2 + Time prior to 1st pass: 23.2 + Resetting Diis + + + Total DFT energy = -76.010447996175 + One electron energy = -123.100562959078 + Coulomb energy = 46.829308401441 + Exchange-Corr. energy = -8.956453603268 + Nuclear repulsion energy = 9.217260164729 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033247 0.213902 0.000000 -0.016221 0.004353 + 2 H -0.000000 1.568073 -0.651307 -0.000000 0.016580 -0.006773 + 3 H 0.000000 -1.290686 -1.056497 0.000000 -0.000359 0.002420 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 45.958802 + Kin. energy (a.u.): 190 0.001078 + Pot. energy (a.u.): 190 -76.010448 + Tot. energy (a.u.): 190 -76.009370 + Target temp. (K) : 190 200.00 + Current temp. (K) : 190 226.93 + Dipole (a.u.) : 190 -7.208014E-09 1.317179E-01 -8.517887E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 23.3 + Time prior to 1st pass: 23.3 + Resetting Diis + + + Total DFT energy = -76.010447999152 + One electron energy = -123.100695782924 + Coulomb energy = 46.829460675237 + Exchange-Corr. energy = -8.956473056194 + Nuclear repulsion energy = 9.217260164729 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = 0.0011415 Z = 0.0003409 + + Dipole moment 0.8618971472 A.U. + DMX -0.0000000072 DMXEFC 0.0000000000 + DMY 0.1317245830 DMYEFC 0.0000000000 + DMZ -0.8517718747 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8618971472 A.U. + + Dipole moment 2.1907405883 Debye(s) + DMX -0.0000000183 DMXEFC 0.0000000000 + DMY 0.3348130242 DMYEFC 0.0000000000 + DMZ -2.1650045183 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.1907405883 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 4.7190029463266967E-006 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 380.2157 -0.0000 -0.0000 + -0.0000 401.4814 1.2429 + -0.0000 1.2429 393.1948 + + Paramagnetic + -73.4729 -0.0000 0.0000 + -0.0000 -40.7058 -0.1979 + 0.0000 -0.1979 -69.1568 + + Total Shielding Tensor + 306.7428 -0.0000 0.0000 + -0.0000 360.7756 1.0449 + 0.0000 1.0449 324.0380 + + isotropic = 330.5188 + anisotropy = 45.4297 + + Principal Components and Axis System + 1 2 3 + 360.8053 324.0083 306.7428 + + 1 -0.0000 0.0000 1.0000 + 2 0.9996 -0.0284 0.0000 + 3 0.0284 0.9996 -0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 23.5 + Time prior to 1st pass: 23.5 + Resetting Diis + + + Total DFT energy = -76.010375278809 + One electron energy = -123.070477831208 + Coulomb energy = 46.815337312519 + Exchange-Corr. energy = -8.954608339606 + Nuclear repulsion energy = 9.199373579486 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.033083 0.213532 0.000000 -0.015205 0.005598 + 2 H -0.000000 1.573326 -0.646829 -0.000000 0.018226 -0.006592 + 3 H 0.000000 -1.298540 -1.055115 0.000000 -0.003021 0.000994 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 46.200691 + Kin. energy (a.u.): 191 0.001005 + Pot. energy (a.u.): 191 -76.010375 + Tot. energy (a.u.): 191 -76.009371 + Target temp. (K) : 191 200.00 + Current temp. (K) : 191 211.51 + Dipole (a.u.) : 191 -6.932591E-09 1.309776E-01 -8.494427E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 23.6 + Time prior to 1st pass: 23.6 + Resetting Diis + + + Total DFT energy = -76.010298016108 + One electron energy = -123.045417307981 + Coulomb energy = 46.803836915409 + Exchange-Corr. energy = -8.953074064513 + Nuclear repulsion energy = 9.184356440978 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032867 0.213144 0.000000 -0.013704 0.006559 + 2 H -0.000000 1.577586 -0.641994 -0.000000 0.019322 -0.006157 + 3 H 0.000000 -1.306228 -1.053788 0.000000 -0.005618 -0.000403 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 46.442579 + Kin. energy (a.u.): 192 0.000928 + Pot. energy (a.u.): 192 -76.010298 + Tot. energy (a.u.): 192 -76.009370 + Target temp. (K) : 192 200.00 + Current temp. (K) : 192 195.29 + Dipole (a.u.) : 192 -7.496321E-09 1.300570E-01 -8.470760E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 23.7 + Time prior to 1st pass: 23.7 + Resetting Diis + + + Total DFT energy = -76.010222280695 + One electron energy = -123.026254850231 + Coulomb energy = 46.795229054704 + Exchange-Corr. energy = -8.951905086502 + Nuclear repulsion energy = 9.172708601335 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032604 0.212733 0.000000 -0.011769 0.007181 + 2 H -0.000000 1.580794 -0.636823 -0.000000 0.019849 -0.005471 + 3 H 0.000000 -1.313610 -1.052439 0.000000 -0.008080 -0.001710 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 46.684468 + Kin. energy (a.u.): 193 0.000853 + Pot. energy (a.u.): 193 -76.010222 + Tot. energy (a.u.): 193 -76.009369 + Target temp. (K) : 193 200.00 + Current temp. (K) : 193 179.54 + Dipole (a.u.) : 193 -7.586068E-09 1.289735E-01 -8.446867E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 23.8 + Time prior to 1st pass: 23.8 + Resetting Diis + + + Total DFT energy = -76.010153182648 + One electron energy = -123.013680281262 + Coulomb energy = 46.789844682380 + Exchange-Corr. energy = -8.951143779511 + Nuclear repulsion energy = 9.164826195745 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.032300 0.212298 -0.000000 -0.009458 0.007417 + 2 H -0.000000 1.582924 -0.631351 -0.000000 0.019803 -0.004543 + 3 H 0.000000 -1.320557 -1.050996 0.000000 -0.010344 -0.002874 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 46.926356 + Kin. energy (a.u.): 194 0.000785 + Pot. energy (a.u.): 194 -76.010153 + Tot. energy (a.u.): 194 -76.009368 + Target temp. (K) : 194 200.00 + Current temp. (K) : 194 165.31 + Dipole (a.u.) : 194 -7.451959E-09 1.277476E-01 -8.422766E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 23.8 + Time prior to 1st pass: 23.8 + Resetting Diis + + + Total DFT energy = -76.010094333509 + One electron energy = -123.008336683795 + Coulomb energy = 46.788089739849 + Exchange-Corr. energy = -8.950840125003 + Nuclear repulsion energy = 9.160992735440 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031964 0.211836 -0.000000 -0.006831 0.007237 + 2 H -0.000000 1.583977 -0.625626 -0.000000 0.019186 -0.003385 + 3 H 0.000000 -1.326948 -1.049394 0.000000 -0.012355 -0.003852 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 47.168244 + Kin. energy (a.u.): 195 0.000728 + Pot. energy (a.u.): 195 -76.010094 + Tot. energy (a.u.): 195 -76.009366 + Target temp. (K) : 195 200.00 + Current temp. (K) : 195 153.35 + Dipole (a.u.) : 195 -7.578342E-09 1.264068E-01 -8.398510E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 23.9 + Time prior to 1st pass: 23.9 + Resetting Diis + + + Total DFT energy = -76.010094336110 + One electron energy = -123.008519477467 + Coulomb energy = 46.788295510974 + Exchange-Corr. energy = -8.950863105056 + Nuclear repulsion energy = 9.160992735440 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = 0.0001319 Z = 0.0019668 + + Dipole moment 0.8493164216 A.U. + DMX -0.0000000076 DMXEFC 0.0000000000 + DMY 0.1264321105 DMYEFC 0.0000000000 + DMZ -0.8398531452 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8493164216 A.U. + + Dipole moment 2.1587633319 Debye(s) + DMX -0.0000000193 DMXEFC 0.0000000000 + DMY 0.3213607994 DMYEFC 0.0000000000 + DMZ -2.1347099006 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.1587633319 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 1.2817325338880932E-005 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 380.4517 -0.0000 -0.0000 + -0.0000 401.6946 1.2882 + -0.0000 1.2882 393.1370 + + Paramagnetic + -78.2624 -0.0000 0.0000 + -0.0000 -44.1052 2.1068 + 0.0000 2.1068 -69.4366 + + Total Shielding Tensor + 302.1893 -0.0000 -0.0000 + -0.0000 357.5894 3.3950 + -0.0000 3.3950 323.7004 + + isotropic = 327.8264 + anisotropy = 45.1497 + + Principal Components and Axis System + 1 2 3 + 357.9262 323.3636 302.1893 + + 1 -0.0000 0.0000 1.0000 + 2 0.9951 -0.0987 0.0000 + 3 0.0987 0.9951 0.0000 + + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 24.1 + Time prior to 1st pass: 24.1 + Resetting Diis + + + Total DFT energy = -76.010047465199 + One electron energy = -123.010755837755 + Coulomb energy = 46.790384462408 + Exchange-Corr. energy = -8.951048096984 + Nuclear repulsion energy = 9.161372007132 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031603 0.211349 -0.000000 -0.003948 0.006619 + 2 H -0.000000 1.583987 -0.619707 -0.000000 0.018015 -0.002012 + 3 H 0.000000 -1.332676 -1.047581 0.000000 -0.014067 -0.004606 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 47.410133 + Kin. energy (a.u.): 196 0.000684 + Pot. energy (a.u.): 196 -76.010047 + Tot. energy (a.u.): 196 -76.009363 + Target temp. (K) : 196 200.00 + Current temp. (K) : 196 143.99 + Dipole (a.u.) : 196 -8.037674E-09 1.249674E-01 -8.374035E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 24.2 + Time prior to 1st pass: 24.2 + Resetting Diis + + + Total DFT energy = -76.010012313820 + One electron energy = -123.019955185961 + Coulomb energy = 46.795568754205 + Exchange-Corr. energy = -8.951628327366 + Nuclear repulsion energy = 9.166002445302 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031229 0.210838 -0.000000 -0.000880 0.005557 + 2 H -0.000000 1.583015 -0.613668 -0.000000 0.016318 -0.000451 + 3 H 0.000000 -1.337649 -1.045513 0.000000 -0.015438 -0.005106 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 47.652021 + Kin. energy (a.u.): 197 0.000652 + Pot. energy (a.u.): 197 -76.010012 + Tot. energy (a.u.): 197 -76.009361 + Target temp. (K) : 197 200.00 + Current temp. (K) : 197 137.16 + Dipole (a.u.) : 197 -8.066855E-09 1.234984E-01 -8.349748E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 24.3 + Time prior to 1st pass: 24.3 + Resetting Diis + + + Total DFT energy = -76.009986708940 + One electron energy = -123.036659349159 + Coulomb energy = 46.804574748976 + Exchange-Corr. energy = -8.952695041030 + Nuclear repulsion energy = 9.174792932272 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030850 0.210307 -0.000000 0.002310 0.004055 + 2 H -0.000000 1.581151 -0.607590 -0.000000 0.014132 0.001278 + 3 H 0.000000 -1.341791 -1.043162 0.000000 -0.016442 -0.005333 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 47.893910 + Kin. energy (a.u.): 198 0.000629 + Pot. energy (a.u.): 198 -76.009987 + Tot. energy (a.u.): 198 -76.009358 + Target temp. (K) : 198 200.00 + Current temp. (K) : 198 132.37 + Dipole (a.u.) : 198 -8.233285E-09 1.219763E-01 -8.325443E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 24.4 + Time prior to 1st pass: 24.4 + Resetting Diis + + + Total DFT energy = -76.009966987669 + One electron energy = -123.060212421091 + Coulomb energy = 46.816913237117 + Exchange-Corr. energy = -8.954187943031 + Nuclear repulsion energy = 9.187520139336 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030479 0.209760 -0.000000 0.005537 0.002131 + 2 H -0.000000 1.578513 -0.601566 -0.000000 0.011517 0.003139 + 3 H 0.000000 -1.345048 -1.040514 0.000000 -0.017054 -0.005271 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 48.135798 + Kin. energy (a.u.): 199 0.000612 + Pot. energy (a.u.): 199 -76.009967 + Tot. energy (a.u.): 199 -76.009355 + Target temp. (K) : 199 200.00 + Current temp. (K) : 199 128.85 + Dipole (a.u.) : 199 -7.603756E-09 1.204701E-01 -8.301397E-01 + + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 24.5 + Time prior to 1st pass: 24.5 + Resetting Diis + + + Total DFT energy = -76.009948614556 + One electron energy = -123.089971708459 + Coulomb energy = 46.832260391048 + Exchange-Corr. energy = -8.956066954901 + Nuclear repulsion energy = 9.203829657756 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.030126 0.209205 -0.000000 0.008714 -0.000182 + 2 H -0.000000 1.575240 -0.595697 -0.000000 0.008546 0.005092 + 3 H 0.000000 -1.347385 -1.037572 0.000000 -0.017260 -0.004910 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 48.377687 + Kin. energy (a.u.): 200 0.000597 + Pot. energy (a.u.): 200 -76.009949 + Tot. energy (a.u.): 200 -76.009352 + Target temp. (K) : 200 200.00 + Current temp. (K) : 200 125.65 + Dipole (a.u.) : 200 -7.097893E-09 1.190226E-01 -8.277812E-01 + + + NWChem Property Module + ---------------------- + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 24.6 + Time prior to 1st pass: 24.6 + Resetting Diis + + + Total DFT energy = -76.009948615081 + One electron energy = -123.089977806082 + Coulomb energy = 46.832265685314 + Exchange-Corr. energy = -8.956066152068 + Nuclear repulsion energy = 9.203829657756 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.0s + + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = -0.0013149 Z = 0.0040373 + + Dipole moment 0.8362957474 A.U. + DMX -0.0000000071 DMXEFC 0.0000000000 + DMY 0.1190222876 DMYEFC 0.0000000000 + DMZ -0.8277827446 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8362957474 A.U. + + Dipole moment 2.1256678291 Debye(s) + DMX -0.0000000180 DMXEFC 0.0000000000 + DMY 0.3025267658 DMYEFC 0.0000000000 + DMZ -2.1040297706 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.1256678291 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + SCF residual: 1.8962303803231931E-006 + + Wrote CPHF data to ./qmd_dft_h2o_berendsen_props.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 380.8420 -0.0000 -0.0000 + -0.0000 402.0482 1.3471 + -0.0000 1.3471 393.1895 + + Paramagnetic + -77.1962 -0.0000 0.0000 + -0.0000 -43.0087 5.6310 + 0.0000 5.6310 -64.2920 + + Total Shielding Tensor + 303.6458 -0.0000 -0.0000 + -0.0000 359.0396 6.9781 + -0.0000 6.9781 328.8975 + + isotropic = 330.5276 + anisotropy = 45.0736 + + Principal Components and Axis System + 1 2 3 + 360.5766 327.3604 303.6458 + + 1 -0.0000 0.0000 1.0000 + 2 0.9766 -0.2151 0.0000 + 3 0.2151 0.9766 0.0000 + + + + + + NWChem Input Module + ------------------- + + + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, + V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, + M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, + R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, + R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 24.7s wall: 29.4s