From 0239aa2fbe67dfba6a0d2a514a795039a2c24205 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 17 Mar 2022 17:28:44 -0700 Subject: [PATCH] added rt_tddft_mocap --- QA/doqmtests.mpi | 1 + QA/tests/rt_tddft_mocap/rt_tddft_mocap.nw | 61 + QA/tests/rt_tddft_mocap/rt_tddft_mocap.out | 24885 +++++++++++++++++++ 3 files changed, 24947 insertions(+) create mode 100644 QA/tests/rt_tddft_mocap/rt_tddft_mocap.nw create mode 100644 QA/tests/rt_tddft_mocap/rt_tddft_mocap.out diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index e9caecf91e..b0f09be824 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -315,6 +315,7 @@ np_small=$(get_limit $np 16) ./runtests.mpi.unix procs $np dft_rscan ./runtests.mpi.unix procs $np dft_scan ./runtests.mpi.unix procs $np rt_tddft_dimer_charge +./runtests.mpi.unix procs $np rt_tddft_mocap ./runtests.mpi.unix procs $np dft_ne_n12 ./runtests.mpi.unix procs $np dft_mfm_ch3 # diff --git a/QA/tests/rt_tddft_mocap/rt_tddft_mocap.nw b/QA/tests/rt_tddft_mocap/rt_tddft_mocap.nw new file mode 100644 index 0000000000..7cd07d55bd --- /dev/null +++ b/QA/tests/rt_tddft_mocap/rt_tddft_mocap.nw @@ -0,0 +1,61 @@ +# +# Delta-function kick simulation on a water molecule +# using a molecular orbital complex absorbing potential +# (MO CAP) to remove the high virtual states. +# +# The basis here is far too small to get a continuum falloff, +# this gives you the basic idea. +# +# For comparison, you might want to run with the MO CAP turned off. +# +# see: K. Lopata and N. Govind, J. Chem. Theory Comput. 9, 4939 (2013) +# +echo +title "Water MO CAP" +start water + +## aug-cc-pvtz/PBE0 optimized +geometry "system" units angstroms noautosym noautoz nocenter + O 0.00000043 0.11188833 0.00000000 + H 0.76000350 -0.47275229 0.00000000 + H -0.76000393 -0.47275063 0.00000000 +end + +set geometry "system" + +basis spherical + * library 6-31G* +end + +dft + xc pbe0 + convergence density 1d-9 +end +task dft + +rt_tddft + dt 0.2 + tmax 250.0 + + print dipole field energy charge + + mocap + expconst 1.0 # exponential constant for CAP + emin 0.5 # any MO with eigenvalue >= 0.5 Ha will have CAP applied to it + prefac 1.0 # prefactor for exponential + maxval 100.0 # clamp CAP at this value (in Ha) + off # turn off CAP + nochecks # disable checks for speed + noprint # don't print CAP value + end + + field "kick" + type delta + max 0.0001 + polarization z + end + + excite "system" with "kick" +end +task dft rt_tddft + diff --git a/QA/tests/rt_tddft_mocap/rt_tddft_mocap.out b/QA/tests/rt_tddft_mocap/rt_tddft_mocap.out new file mode 100644 index 0000000000..774975e7b9 --- /dev/null +++ b/QA/tests/rt_tddft_mocap/rt_tddft_mocap.out @@ -0,0 +1,24885 @@ + argument 1 = water.nw + + + +============================== echo of input deck ============================== +# +# Delta-function kick simulation on a water molecule +# using a molecular orbital complex absorbing potential +# (MO CAP) to remove the high virtual states. +# +# The basis here is far too small to get a continuum falloff, +# this gives you the basic idea. +# +# For comparison, you might want to run with the MO CAP turned off. +# +# see: K. Lopata and N. Govind, J. Chem. Theory Comput. 9, 4939 (2013) +# +echo +title "Water MO CAP" +start water +permanent_dir ./perm +scratch_dir ./scratch + +## aug-cc-pvtz/PBE0 optimized +geometry "system" units angstroms noautosym noautoz nocenter + O 0.00000043 0.11188833 0.00000000 + H 0.76000350 -0.47275229 0.00000000 + H -0.76000393 -0.47275063 0.00000000 +end + +set geometry "system" + +basis spherical + * library 6-31G* +end + +dft + xc pbe0 + convergence density 1d-9 +end +task dft + +rt_tddft + dt 0.2 + tmax 250.0 + + print dipole field energy charge + + mocap + expconst 1.0 # exponential constant for CAP + emin 0.5 # any MO with eigenvalue >= 0.5 Ha will have CAP applied to it + prefac 1.0 # prefactor for exponential + maxval 100.0 # clamp CAP at this value (in Ha) + on # needed to activate CAP + nochecks # disable checks for speed + noprint # don't print CAP value + end + + field "kick" + type delta + max 0.0001 + polarization z + end + + excite "system" with "kick" +end +task dft rt_tddft + +================================================================================ + + + + + + + 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 = edge + program = /work/klopata/nwchem/nwchem-dev-checkin/bin/LINUX64/nwchem + date = Sat May 21 00:24:26 2016 + + compiled = Fri_May_20_23:18:38_2016 + source = /work/klopata/nwchem/nwchem-dev-checkin + nwchem branch = Development + nwchem revision = 28232 + ga revision = 10646 + input = water.nw + prefix = water. + data base = ./perm/water.db + status = startup + nproc = 16 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107200 doubles = 100.0 Mbytes + stack = 13107197 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 = ./perm + 0 scratch = ./scratch + + + + + NWChem Input Module + ------------------- + + + Water MO CAP + ------------ + + Scaling coordinates for geometry "system" by 1.889725989 + (inverse scale = 0.529177249) + + + + Geometry "system" -> "" + ----------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000043 0.11188833 0.00000000 + 2 H 1.0000 0.76000350 -0.47275229 0.00000000 + 3 H 1.0000 -0.76000393 -0.47275063 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.1782630098 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000056881 -0.0952351600 0.0000000000 + + + XYZ format geometry + ------------------- + 3 + system + O 0.00000043 0.11188833 0.00000000 + H 0.76000350 -0.47275229 0.00000000 + H -0.76000393 -0.47275063 0.00000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.81198 | 0.95886 + 3 H | 1 O | 1.81198 | 0.95886 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 104.86 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-31G* on all atoms + + + + NWChem DFT Module + ----------------- + + + Water MO CAP + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + 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" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 14 3s2p1d + H 6-31G* 2 2 2s + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 14 3s2p1d + H 6-31G* 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 18 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-09 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBE0 Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + PerdewBurkeErnzerhof Exchange Functional 0.750 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -75.75081731 + + Non-variational initial energy + ------------------------------ + + Total energy = -75.915907 + 1-e energy = -121.707270 + 2-e energy = 36.613100 + HOMO = -0.469873 + LUMO = 0.115703 + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + #quartets = 1.540D+03 #integrals = 6.841D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./scratch/water.aoints.00 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 243723 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./scratch/water.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 1299758 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.94 12937664 + Stack Space remaining (MW): 13.11 13106964 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.2867887660 -8.55D+01 3.37D-02 3.69D-01 0.1 + d= 0,ls=0.0,diis 2 -76.2864715388 3.17D-04 1.77D-02 4.11D-01 0.1 + d= 0,ls=0.0,diis 3 -76.3232396055 -3.68D-02 2.00D-03 6.82D-03 0.1 + d= 0,ls=0.0,diis 4 -76.3238525326 -6.13D-04 1.41D-04 3.35D-05 0.1 + d= 0,ls=0.0,diis 5 -76.3238559312 -3.40D-06 1.06D-05 6.28D-08 0.1 + Resetting Diis + d= 0,ls=0.0,diis 6 -76.3238559391 -7.86D-09 1.28D-06 6.06D-10 0.2 + d= 0,ls=0.0,diis 7 -76.3238559392 -8.37D-11 1.01D-07 3.69D-12 0.2 + d= 0,ls=0.0,diis 8 -76.3238559392 -1.28D-13 5.67D-08 3.87D-12 0.2 + d= 0,ls=0.0,diis 9 -76.3238559392 -3.13D-13 1.07D-08 8.18D-14 0.2 + d= 0,ls=0.0,diis 10 -76.3238559392 1.42D-14 4.96D-10 3.08D-16 0.2 + + + Total DFT energy = -76.323855939165 + One electron energy = -123.088690821378 + Coulomb energy = 46.861534207315 + Exchange-Corr. energy = -9.274962334935 + Nuclear repulsion energy = 9.178263009833 + + Numeric. integr. density = 10.000001344388 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.920061D+01 + MO Center= 4.3D-07, 1.1D-01, 2.2D-17, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995141 1 O s 2 0.027204 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.026273D+00 + MO Center= 2.1D-07, -9.1D-02, 9.7D-16, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.473770 1 O s 2 0.463212 1 O s + 1 -0.211982 1 O s 15 0.138997 2 H s + 17 0.138997 3 H s 4 -0.123352 1 O py + 8 -0.065271 1 O py + + Vector 3 Occ=2.000000D+00 E=-5.356143D-01 + MO Center= 1.8D-07, -1.1D-01, 2.2D-16, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.516148 1 O px 7 0.277444 1 O px + 15 0.238142 2 H s 17 -0.238142 3 H s + 16 0.128648 2 H s 18 -0.128648 3 H s + 10 -0.042362 1 O d -2 + + Vector 4 Occ=2.000000D+00 E=-3.837043D-01 + MO Center= 5.2D-07, 1.9D-01, -1.6D-15, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.552913 1 O py 8 0.389019 1 O py + 6 0.333212 1 O s 2 0.186110 1 O s + 15 -0.141486 2 H s 17 -0.141486 3 H s + 16 -0.092559 2 H s 18 -0.092559 3 H s + 1 -0.081346 1 O s 14 0.031605 1 O d 2 + + Vector 5 Occ=2.000000D+00 E=-3.040874D-01 + MO Center= 4.1D-07, 9.1D-02, -3.9D-16, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.640482 1 O pz 9 0.510440 1 O pz + 11 -0.036212 1 O d -1 + + Vector 6 Occ=0.000000D+00 E= 8.629069D-02 + MO Center= -3.8D-07, -6.0D-01, 1.4D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.117083 1 O s 16 -0.949525 2 H s + 18 -0.949525 3 H s 8 -0.456705 1 O py + 4 -0.269445 1 O py 2 0.152902 1 O s + 15 -0.096547 2 H s 17 -0.096547 3 H s + 1 -0.090264 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.705267D-01 + MO Center= -2.9D-07, -5.7D-01, 9.5D-18, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.300406 2 H s 18 -1.300406 3 H s + 7 -0.772768 1 O px 3 -0.403942 1 O px + 15 0.104852 2 H s 17 -0.104852 3 H s + + Vector 8 Occ=0.000000D+00 E= 8.019247D-01 + MO Center= 1.1D-07, -1.3D-01, 3.8D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.837860 2 H s 17 -0.837860 3 H s + 16 -0.615068 2 H s 18 0.615069 3 H s + 7 -0.480116 1 O px 10 -0.203323 1 O d -2 + 3 -0.161612 1 O px + + Vector 9 Occ=0.000000D+00 E= 8.930771D-01 + MO Center= 5.7D-08, -2.7D-01, -9.9D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.748086 2 H s 17 0.748086 3 H s + 4 0.659058 1 O py 16 -0.557859 2 H s + 18 -0.557859 3 H s 8 -0.298406 1 O py + 2 -0.179808 1 O s 6 0.179449 1 O s + 12 -0.147528 1 O d 0 14 0.099171 1 O d 2 + + Vector 10 Occ=0.000000D+00 E= 9.181698D-01 + MO Center= 4.3D-07, 1.1D-01, 1.1D-14, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.036427 1 O pz 5 0.962177 1 O pz + + Vector 11 Occ=0.000000D+00 E= 9.542893D-01 + MO Center= 5.8D-07, 2.6D-01, 6.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.141167 1 O py 4 -0.708214 1 O py + 15 0.480606 2 H s 17 0.480606 3 H s + 2 -0.426653 1 O s 14 0.095244 1 O d 2 + 12 -0.092991 1 O d 0 6 0.078172 1 O s + 16 -0.071738 2 H s 18 -0.071738 3 H s + + Vector 12 Occ=0.000000D+00 E= 1.097702D+00 + MO Center= 4.1D-07, 8.1D-02, 3.5D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.632148 1 O px 3 -0.997609 1 O px + 16 -0.950021 2 H s 18 0.950021 3 H s + 15 0.032410 2 H s 17 -0.032410 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.401167D+00 + MO Center= 1.1D-07, -1.9D-01, -2.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.529110 1 O s 2 -1.598425 1 O s + 8 -0.696205 1 O py 16 -0.655900 2 H s + 18 -0.655899 3 H s 4 0.207635 1 O py + 15 -0.208060 2 H s 17 -0.208060 3 H s + 12 0.193461 1 O d 0 14 -0.182078 1 O d 2 + + Vector 14 Occ=0.000000D+00 E= 1.739581D+00 + MO Center= 4.9D-07, 1.6D-01, -7.4D-16, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.909142 1 O d 2 12 0.399583 1 O d 0 + 6 0.269011 1 O s 8 -0.155455 1 O py + 2 -0.136382 1 O s 15 -0.089835 2 H s + 17 -0.089835 3 H s 16 -0.052325 2 H s + 18 -0.052325 3 H s + + Vector 15 Occ=0.000000D+00 E= 1.751781D+00 + MO Center= 4.3D-07, 1.1D-01, -4.6D-16, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.000000 1 O d 1 + + Vector 16 Occ=0.000000D+00 E= 1.788975D+00 + MO Center= 4.6D-07, 1.4D-01, -1.1D-15, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.999197 1 O d -1 9 0.036292 1 O pz + + Vector 17 Occ=0.000000D+00 E= 2.315761D+00 + MO Center= 2.9D-07, -4.7D-03, 1.3D-16, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.386022 1 O s 12 -1.008408 1 O d 0 + 15 -0.844311 2 H s 17 -0.844311 3 H s + 8 -0.733123 1 O py 2 -0.579515 1 O s + 14 0.410726 1 O d 2 16 -0.126848 2 H s + 18 -0.126848 3 H s 4 0.046358 1 O py + + Vector 18 Occ=0.000000D+00 E= 2.613619D+00 + MO Center= 3.7D-07, 5.7D-02, 2.9D-17, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.281936 1 O d -2 15 0.950365 2 H s + 17 -0.950365 3 H s 7 -0.879910 1 O px + 16 -0.038489 2 H s 18 0.038489 3 H s + 3 0.026554 1 O px + + + center of mass + -------------- + x = 0.00000068 y = 0.08779370 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 2.184963155831 0.000002129984 0.000000000000 + 0.000002129984 4.157614560565 0.000000000000 + 0.000000000000 0.000000000000 6.342577716396 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 -0.000001 -0.000003 -0.000003 0.000006 + 1 0 1 0 -0.826760 -0.365763 -0.365763 -0.095235 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.104566 -3.614950 -3.614950 4.125334 + 2 1 1 0 -0.000002 0.000000 0.000000 -0.000002 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -4.429235 -3.191553 -3.191553 1.953872 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -5.354107 -2.677053 -2.677053 0.000000 + + + Parallel integral file used 16 records with 0 large values + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + + NWChem Real-Time TDDFT Module + ----------------------------- + + + Water MO CAP + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 14 3s2p1d + H 6-31G* 2 2 2s + + + + The DFT is already converged + + Total DFT energy = -76.323855939165 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 18 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-09 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBE0 Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + PerdewBurkeErnzerhof Exchange Functional 0.750 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + ************************* + * Closed-shell RT-TDDFT * + ************************* + + +****************************** WARNING ****************************** + Schwartz screening tolerance is similar to the Magnus interpolation + tolerance--this may cause problems with convergence. If + so, try loosening tol_interpol. +********************************************************************* + + + + Geometry Atoms Basis func. Nuc. charge Nuc. dip. mom. + ----------------------------------------------------------------------------------------- + *system 3 (100% ) 18 (100% ) 10.00 0.00 -0.10 0.00 + +=============== Geometry Initialization =============== + Active geometry: "system" + No linear dependencies + Number of atomic orbitals = 18 + Number of molecular orbitals = 18 +======================================================= + + + + System parameters + ----------------- + No. atoms : 3 + Wavefunction type : restricted + No. alpha electrons : 5 + No. beta electrons : 5 + Total no. electrons : 10 + System charge : 0 + + + 2e integrals + ------------ + tol2e for real part of Fock matrix: 1.0000E-08 + tol2e for imag part of Fock matrix: 1.0000E-10 + + + Propagation parameters + ---------------------- + End time (tmax) : 2.5000E+02 au = 6.0473E+00 fs + Time step (dt) : 2.0000E-01 au = 4.8378E-03 fs + No. time steps (nt) : 1250 + Progagation method : 2nd order Magnus w/ self-consistent interpolation + Exponentiation method : Adaptive contractive power series + + + Tolerances + ---------- + Zero / comparison / check tolerance : 1.0000E-08 + Series convergence tolerance : 1.0000E-10 + Interpolation convergence tolerance : 1.0000E-07 + Reqd no. zero terms in series : 3 + Reqd no. zero terms in interpolation : 1 + + + Output and checking parameters + ------------------------------ + Quantites to print : messages, dipole, field, energy, charge + No. print points : 1250 (once every 1 time steps) + No. checks : 10 (once every 125 time steps) + No. restart points : 100 (once every 12 time steps) + Checking level : 1 (checkpoints only) + Profiling : No + + + Dipole and quadrupole matrices + ------------------------------ + Center of mass = ( 6.7617E-07, 8.7794E-02, 0.0000E+00) + norm[D_x] = 1.4362E+00 + norm[D_y] = 9.6224E-01 + norm[D_z] = 9.6224E-01 + norm[Q_xx] = 3.6128E+00 + norm[Q_xy] = 1.2831E+00 + norm[Q_xz] = 9.2591E-01 + norm[Q_yy] = 2.8224E+00 + norm[Q_yz] = 9.2591E-01 + norm[Q_zz] = 2.7777E+00 + + + Applied fields + -------------- + + "kick" + Type : delta + Polarization : z + Field maximum : 1.0000E-04 au = 5.1421E-02 V/nm + + + Excitation rules + ---------------- + Excite geometry "system" with "kick" + + + Closed shell propagation + ------------------------ + +****************************** WARNING ****************************** + Starting movecs not specified--trying SCF output: + ./perm/water.movecs +********************************************************************* + + File name : ./perm/water.movecs + Job title : Water MO CAP + Basis set name : ao basis + SCF type : dft + Atomic orbitals : 18 + Molecular orbitals : 18 + + Vector Occupation Eigenvalue [au] + -------------------------------------------- + 1 2.00 -1.92006054E+01 + 2 2.00 -1.02627337E+00 + 3 2.00 -5.35614323E-01 + 4 2.00 -3.83704289E-01 + 5 2.00 -3.04087441E-01 + 6 0.00 8.62906858E-02 + 7 0.00 1.70526707E-01 + 8 0.00 8.01924745E-01 + 9 0.00 8.93077072E-01 + 10 0.00 9.18169848E-01 + 11 0.00 9.54289328E-01 + 12 0.00 1.09770162E+00 + 13 0.00 1.40116702E+00 + 14 0.00 1.73958089E+00 + 15 0.00 1.75178132E+00 + 16 0.00 1.78897528E+00 + 17 0.00 2.31576098E+00 + 18 0.00 2.61361913E+00 + + + #quartets = 1.540D+03 #integrals = 6.841D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./scratch/water.aoints.00 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 243723 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./scratch/water.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 1299758 + + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + === MO CAP active: Disabled initial MO Fock check === +: 0.00000 ### Propagation started ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + mat_is_same: || A - B || = 6.8341098844291128 +rt_tddft_checkpoint: F not Hermitian vs tolerance 1.00E-08 + mat_is_same: || A - B || = 9.0961610133843411 +rt_tddft_checkpoint: F' not Hermitian vs tolerance 1.00E-08 +: 0.00000 ### WARNING: CHECKS FAILED ### +: 0.00000 0.000000000000E+000 0.000000000000E+000 1.000000000000E-004 # Applied E-field [system] (alpha spin) +: 0.00000 0.000000000000E+000 0.000000000000E+000 1.000000000000E-004 # Applied E-field [system] (beta spin) +: 0.00000 9.178263009833E+000 # Enuc +: 0.00000 -1.230886908224E+002 # Ecore +: 0.00000 4.686153420871E+001 # Ecoul +: 0.00000 -9.274962335345E+000 # Exc(1) +: 0.00000 0.000000000000E+000 # Exc(2) +: 0.00000 -7.632385593916E+001 # Etot +: 0.00000 1.421085471520E-014 # Eadded +: 0.00000 -1.000000000000E+001 # Charge [system] +: 0.00000 -9.067985783316E-007 -8.267601939141E-001 2.817182877613E-015 # Dipole moment [system] +: 0.00000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 0.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 0.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 0.20000 9.178263009833E+000 # Enuc +: 0.20000 -1.230886908217E+002 # Ecore +: 0.20000 4.686153420828E+001 # Ecoul +: 0.20000 -9.274962335299E+000 # Exc(1) +: 0.20000 0.000000000000E+000 # Exc(2) +: 0.20000 -7.632385593884E+001 # Etot +: 0.20000 3.206537257938E-010 # Eadded +: 0.20000 -9.999999999958E+000 # Charge [system] +: 0.20000 -9.067985714067E-007 -8.267601940247E-001 6.515014286641E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 0.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 0.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 0.40000 9.178263009833E+000 # Enuc +: 0.40000 -1.230886908210E+002 # Ecore +: 0.40000 4.686153420745E+001 # Ecoul +: 0.40000 -9.274962335212E+000 # Exc(1) +: 0.40000 0.000000000000E+000 # Exc(2) +: 0.40000 -7.632385593896E+001 # Etot +: 0.40000 2.084590278173E-010 # Eadded +: 0.40000 -9.999999999885E+000 # Charge [system] +: 0.40000 -9.067985665821E-007 -8.267601940702E-001 1.255757178036E-005 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 0.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 0.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 0.60000 9.178263009833E+000 # Enuc +: 0.60000 -1.230886908207E+002 # Ecore +: 0.60000 4.686153420707E+001 # Ecoul +: 0.60000 -9.274962335169E+000 # Exc(1) +: 0.60000 0.000000000000E+000 # Exc(2) +: 0.60000 -7.632385593901E+001 # Etot +: 0.60000 1.576125896463E-010 # Eadded +: 0.60000 -9.999999999850E+000 # Charge [system] +: 0.60000 -9.067985633715E-007 -8.267601940850E-001 1.311092556544E-005 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 0.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 0.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 0.80000 9.178263009833E+000 # Enuc +: 0.80000 -1.230886908205E+002 # Ecore +: 0.80000 4.686153420679E+001 # Ecoul +: 0.80000 -9.274962335137E+000 # Exc(1) +: 0.80000 0.000000000000E+000 # Exc(2) +: 0.80000 -7.632385593903E+001 # Etot +: 0.80000 1.388258397128E-010 # Eadded +: 0.80000 -9.999999999833E+000 # Charge [system] +: 0.80000 -9.067985607670E-007 -8.267601940815E-001 1.170771541873E-005 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 1.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 1.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 1.00000 9.178263009833E+000 # Enuc +: 1.00000 -1.230886908203E+002 # Ecore +: 1.00000 4.686153420660E+001 # Ecoul +: 1.00000 -9.274962335116E+000 # Exc(1) +: 1.00000 0.000000000000E+000 # Exc(2) +: 1.00000 -7.632385593903E+001 # Etot +: 1.00000 1.321183162872E-010 # Eadded +: 1.00000 -9.999999999824E+000 # Charge [system] +: 1.00000 -9.067985584491E-007 -8.267601940630E-001 9.593944191326E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 1.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 1.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 1.20000 9.178263009833E+000 # Enuc +: 1.20000 -1.230886908202E+002 # Ecore +: 1.20000 4.686153420646E+001 # Ecoul +: 1.20000 -9.274962335099E+000 # Exc(1) +: 1.20000 0.000000000000E+000 # Exc(2) +: 1.20000 -7.632385593903E+001 # Etot +: 1.20000 1.306403873969E-010 # Eadded +: 1.20000 -9.999999999819E+000 # Charge [system] +: 1.20000 -9.067985565381E-007 -8.267601940432E-001 7.678213670267E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 1.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 1.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 1.40000 9.178263009833E+000 # Enuc +: 1.40000 -1.230886908202E+002 # Ecore +: 1.40000 4.686153420638E+001 # Ecoul +: 1.40000 -9.274962335089E+000 # Exc(1) +: 1.40000 0.000000000000E+000 # Exc(2) +: 1.40000 -7.632385593903E+001 # Etot +: 1.40000 1.315498820986E-010 # Eadded +: 1.40000 -9.999999999815E+000 # Charge [system] +: 1.40000 -9.067985543892E-007 -8.267601940269E-001 6.007782289623E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 1.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 1.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 1.60000 9.178263009833E+000 # Enuc +: 1.60000 -1.230886908201E+002 # Ecore +: 1.60000 4.686153420632E+001 # Ecoul +: 1.60000 -9.274962335081E+000 # Exc(1) +: 1.60000 0.000000000000E+000 # Exc(2) +: 1.60000 -7.632385593903E+001 # Etot +: 1.60000 1.336104560323E-010 # Eadded +: 1.60000 -9.999999999812E+000 # Charge [system] +: 1.60000 -9.067985531949E-007 -8.267601940134E-001 4.499739835395E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 1.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 1.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 1.80000 9.178263009833E+000 # Enuc +: 1.80000 -1.230886908201E+002 # Ecore +: 1.80000 4.686153420629E+001 # Ecoul +: 1.80000 -9.274962335076E+000 # Exc(1) +: 1.80000 0.000000000000E+000 # Exc(2) +: 1.80000 -7.632385593903E+001 # Etot +: 1.80000 1.364810486848E-010 # Eadded +: 1.80000 -9.999999999810E+000 # Charge [system] +: 1.80000 -9.067985519198E-007 -8.267601940089E-001 3.350066956783E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 2.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 2.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 2.00000 9.178263009833E+000 # Enuc +: 2.00000 -1.230886908201E+002 # Ecore +: 2.00000 4.686153420629E+001 # Ecoul +: 2.00000 -9.274962335074E+000 # Exc(1) +: 2.00000 0.000000000000E+000 # Exc(2) +: 2.00000 -7.632385593903E+001 # Etot +: 2.00000 1.397211235599E-010 # Eadded +: 2.00000 -9.999999999808E+000 # Charge [system] +: 2.00000 -9.067985509738E-007 -8.267601940108E-001 2.370080700205E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 2.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 2.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 2.20000 9.178263009833E+000 # Enuc +: 2.20000 -1.230886908201E+002 # Ecore +: 2.20000 4.686153420628E+001 # Ecoul +: 2.20000 -9.274962335071E+000 # Exc(1) +: 2.20000 0.000000000000E+000 # Exc(2) +: 2.20000 -7.632385593902E+001 # Etot +: 2.20000 1.433448915122E-010 # Eadded +: 2.20000 -9.999999999807E+000 # Charge [system] +: 2.20000 -9.067985504523E-007 -8.267601940180E-001 1.560207821938E-006 # Dipole moment [system] +: 2.20000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 2.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 2.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 2.40000 9.178263009833E+000 # Enuc +: 2.40000 -1.230886908201E+002 # Ecore +: 2.40000 4.686153420630E+001 # Ecoul +: 2.40000 -9.274962335073E+000 # Exc(1) +: 2.40000 0.000000000000E+000 # Exc(2) +: 2.40000 -7.632385593902E+001 # Etot +: 2.40000 1.471534005759E-010 # Eadded +: 2.40000 -9.999999999805E+000 # Charge [system] +: 2.40000 -9.067985494853E-007 -8.267601940334E-001 1.032919514442E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 2.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 2.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 2.60000 9.178263009833E+000 # Enuc +: 2.60000 -1.230886908201E+002 # Ecore +: 2.60000 4.686153420631E+001 # Ecoul +: 2.60000 -9.274962335070E+000 # Exc(1) +: 2.60000 0.000000000000E+000 # Exc(2) +: 2.60000 -7.632385593901E+001 # Etot +: 2.60000 1.511182290415E-010 # Eadded +: 2.60000 -9.999999999804E+000 # Charge [system] +: 2.60000 -9.067985493942E-007 -8.267601940529E-001 6.261663622674E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 2.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 2.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 2.80000 9.178263009833E+000 # Enuc +: 2.80000 -1.230886908201E+002 # Ecore +: 2.80000 4.686153420634E+001 # Ecoul +: 2.80000 -9.274962335073E+000 # Exc(1) +: 2.80000 0.000000000000E+000 # Exc(2) +: 2.80000 -7.632385593901E+001 # Etot +: 2.80000 1.552820094730E-010 # Eadded +: 2.80000 -9.999999999803E+000 # Charge [system] +: 2.80000 -9.067985492000E-007 -8.267601940775E-001 3.887157091921E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 3.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 3.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 3.00000 9.178263009833E+000 # Enuc +: 3.00000 -1.230886908201E+002 # Ecore +: 3.00000 4.686153420637E+001 # Ecoul +: 3.00000 -9.274962335076E+000 # Exc(1) +: 3.00000 0.000000000000E+000 # Exc(2) +: 3.00000 -7.632385593901E+001 # Etot +: 3.00000 1.595452658876E-010 # Eadded +: 3.00000 -9.999999999803E+000 # Charge [system] +: 3.00000 -9.067985492330E-007 -8.267601941074E-001 3.338997588837E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 3.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 3.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 3.20000 9.178263009833E+000 # Enuc +: 3.20000 -1.230886908202E+002 # Ecore +: 3.20000 4.686153420639E+001 # Ecoul +: 3.20000 -9.274962335076E+000 # Exc(1) +: 3.20000 0.000000000000E+000 # Exc(2) +: 3.20000 -7.632385593900E+001 # Etot +: 3.20000 1.639222091399E-010 # Eadded +: 3.20000 -9.999999999802E+000 # Charge [system] +: 3.20000 -9.067985492648E-007 -8.267601941399E-001 3.255598271622E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 3.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 3.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 3.40000 9.178263009833E+000 # Enuc +: 3.40000 -1.230886908202E+002 # Ecore +: 3.40000 4.686153420644E+001 # Ecoul +: 3.40000 -9.274962335084E+000 # Exc(1) +: 3.40000 0.000000000000E+000 # Exc(2) +: 3.40000 -7.632385593900E+001 # Etot +: 3.40000 1.683133632469E-010 # Eadded +: 3.40000 -9.999999999801E+000 # Charge [system] +: 3.40000 -9.067985486701E-007 -8.267601941767E-001 4.143147759169E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 3.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 3.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 3.60000 9.178263009833E+000 # Enuc +: 3.60000 -1.230886908202E+002 # Ecore +: 3.60000 4.686153420648E+001 # Ecoul +: 3.60000 -9.274962335086E+000 # Exc(1) +: 3.60000 0.000000000000E+000 # Exc(2) +: 3.60000 -7.632385593899E+001 # Etot +: 3.60000 1.727613607727E-010 # Eadded +: 3.60000 -9.999999999801E+000 # Charge [system] +: 3.60000 -9.067985491766E-007 -8.267601942163E-001 5.583243900300E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 3.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 3.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 3.80000 9.178263009833E+000 # Enuc +: 3.80000 -1.230886908203E+002 # Ecore +: 3.80000 4.686153420654E+001 # Ecoul +: 3.80000 -9.274962335093E+000 # Exc(1) +: 3.80000 0.000000000000E+000 # Exc(2) +: 3.80000 -7.632385593899E+001 # Etot +: 3.80000 1.772377800080E-010 # Eadded +: 3.80000 -9.999999999800E+000 # Charge [system] +: 3.80000 -9.067985484424E-007 -8.267601942582E-001 6.769470793749E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 4.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 4.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 4.00000 9.178263009833E+000 # Enuc +: 4.00000 -1.230886908203E+002 # Ecore +: 4.00000 4.686153420660E+001 # Ecoul +: 4.00000 -9.274962335101E+000 # Exc(1) +: 4.00000 0.000000000000E+000 # Exc(2) +: 4.00000 -7.632385593898E+001 # Etot +: 4.00000 1.817710426621E-010 # Eadded +: 4.00000 -9.999999999800E+000 # Charge [system] +: 4.00000 -9.067985479301E-007 -8.267601943028E-001 8.237099736035E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 4.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 4.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 4.20000 9.178263009833E+000 # Enuc +: 4.20000 -1.230886908204E+002 # Ecore +: 4.20000 4.686153420665E+001 # Ecoul +: 4.20000 -9.274962335105E+000 # Exc(1) +: 4.20000 0.000000000000E+000 # Exc(2) +: 4.20000 -7.632385593898E+001 # Etot +: 4.20000 1.863043053163E-010 # Eadded +: 4.20000 -9.999999999799E+000 # Charge [system] +: 4.20000 -9.067985479069E-007 -8.267601943489E-001 9.505292286688E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 4.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 4.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 4.40000 9.178263009833E+000 # Enuc +: 4.40000 -1.230886908204E+002 # Ecore +: 4.40000 4.686153420673E+001 # Ecoul +: 4.40000 -9.274962335115E+000 # Exc(1) +: 4.40000 0.000000000000E+000 # Exc(2) +: 4.40000 -7.632385593897E+001 # Etot +: 4.40000 1.909086222440E-010 # Eadded +: 4.40000 -9.999999999799E+000 # Charge [system] +: 4.40000 -9.067985472213E-007 -8.267601943966E-001 1.035820528587E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 4.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 4.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 4.60000 9.178263009833E+000 # Enuc +: 4.60000 -1.230886908205E+002 # Ecore +: 4.60000 4.686153420678E+001 # Ecoul +: 4.60000 -9.274962335120E+000 # Exc(1) +: 4.60000 0.000000000000E+000 # Exc(2) +: 4.60000 -7.632385593897E+001 # Etot +: 4.60000 1.955129391717E-010 # Eadded +: 4.60000 -9.999999999799E+000 # Charge [system] +: 4.60000 -9.067985471220E-007 -8.267601944451E-001 1.128554454735E-006 # Dipole moment [system] +: 4.60000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 4.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 4.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 4.80000 9.178263009833E+000 # Enuc +: 4.80000 -1.230886908205E+002 # Ecore +: 4.80000 4.686153420685E+001 # Ecoul +: 4.80000 -9.274962335127E+000 # Exc(1) +: 4.80000 0.000000000000E+000 # Exc(2) +: 4.80000 -7.632385593896E+001 # Etot +: 4.80000 2.001314669542E-010 # Eadded +: 4.80000 -9.999999999798E+000 # Charge [system] +: 4.80000 -9.067985459099E-007 -8.267601944940E-001 1.190519204234E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 5.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 5.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 5.00000 9.178263009833E+000 # Enuc +: 5.00000 -1.230886908206E+002 # Ecore +: 5.00000 4.686153420691E+001 # Ecoul +: 5.00000 -9.274962335134E+000 # Exc(1) +: 5.00000 0.000000000000E+000 # Exc(2) +: 5.00000 -7.632385593896E+001 # Etot +: 5.00000 2.047926273008E-010 # Eadded +: 5.00000 -9.999999999798E+000 # Charge [system] +: 5.00000 -9.067985444624E-007 -8.267601945427E-001 1.234818528341E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 5.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 5.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 5.20000 9.178263009833E+000 # Enuc +: 5.20000 -1.230886908206E+002 # Ecore +: 5.20000 4.686153420695E+001 # Ecoul +: 5.20000 -9.274962335136E+000 # Exc(1) +: 5.20000 0.000000000000E+000 # Exc(2) +: 5.20000 -7.632385593896E+001 # Etot +: 5.20000 2.094822093568E-010 # Eadded +: 5.20000 -9.999999999798E+000 # Charge [system] +: 5.20000 -9.067985445394E-007 -8.267601945904E-001 1.291722448824E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 5.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 5.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 5.40000 9.178263009833E+000 # Enuc +: 5.40000 -1.230886908206E+002 # Ecore +: 5.40000 4.686153420700E+001 # Ecoul +: 5.40000 -9.274962335142E+000 # Exc(1) +: 5.40000 0.000000000000E+000 # Exc(2) +: 5.40000 -7.632385593895E+001 # Etot +: 5.40000 2.141291588487E-010 # Eadded +: 5.40000 -9.999999999797E+000 # Charge [system] +: 5.40000 -9.067985433274E-007 -8.267601946370E-001 1.330630362290E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 5.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 5.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 5.60000 9.178263009833E+000 # Enuc +: 5.60000 -1.230886908207E+002 # Ecore +: 5.60000 4.686153420703E+001 # Ecoul +: 5.60000 -9.274962335143E+000 # Exc(1) +: 5.60000 0.000000000000E+000 # Exc(2) +: 5.60000 -7.632385593895E+001 # Etot +: 5.60000 2.188045300500E-010 # Eadded +: 5.60000 -9.999999999797E+000 # Charge [system] +: 5.60000 -9.067985429011E-007 -8.267601946813E-001 1.372976577186E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 5.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 5.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 5.80000 9.178263009833E+000 # Enuc +: 5.80000 -1.230886908207E+002 # Ecore +: 5.80000 4.686153420705E+001 # Ecoul +: 5.80000 -9.274962335145E+000 # Exc(1) +: 5.80000 0.000000000000E+000 # Exc(2) +: 5.80000 -7.632385593894E+001 # Etot +: 5.80000 2.234230578324E-010 # Eadded +: 5.80000 -9.999999999797E+000 # Charge [system] +: 5.80000 -9.067985427650E-007 -8.267601947233E-001 1.425318902848E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 6.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 6.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 6.00000 9.178263009833E+000 # Enuc +: 6.00000 -1.230886908207E+002 # Ecore +: 6.00000 4.686153420707E+001 # Ecoul +: 6.00000 -9.274962335146E+000 # Exc(1) +: 6.00000 0.000000000000E+000 # Exc(2) +: 6.00000 -7.632385593894E+001 # Etot +: 6.00000 2.282547484356E-010 # Eadded +: 6.00000 -9.999999999796E+000 # Charge [system] +: 6.00000 -9.067985426687E-007 -8.267601947626E-001 1.462914021655E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 6.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 6.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 6.20000 9.178263009833E+000 # Enuc +: 6.20000 -1.230886908207E+002 # Ecore +: 6.20000 4.686153420708E+001 # Ecoul +: 6.20000 -9.274962335144E+000 # Exc(1) +: 6.20000 0.000000000000E+000 # Exc(2) +: 6.20000 -7.632385593893E+001 # Etot +: 6.20000 2.329443304916E-010 # Eadded +: 6.20000 -9.999999999796E+000 # Charge [system] +: 6.20000 -9.067985432522E-007 -8.267601947981E-001 1.503092018244E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 6.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 6.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 6.40000 9.178263009833E+000 # Enuc +: 6.40000 -1.230886908207E+002 # Ecore +: 6.40000 4.686153420707E+001 # Ecoul +: 6.40000 -9.274962335143E+000 # Exc(1) +: 6.40000 0.000000000000E+000 # Exc(2) +: 6.40000 -7.632385593893E+001 # Etot +: 6.40000 2.376481234023E-010 # Eadded +: 6.40000 -9.999999999796E+000 # Charge [system] +: 6.40000 -9.067985435606E-007 -8.267601948306E-001 1.536644140308E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 6.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 6.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 6.60000 9.178263009833E+000 # Enuc +: 6.60000 -1.230886908207E+002 # Ecore +: 6.60000 4.686153420707E+001 # Ecoul +: 6.60000 -9.274962335141E+000 # Exc(1) +: 6.60000 0.000000000000E+000 # Exc(2) +: 6.60000 -7.632385593892E+001 # Etot +: 6.60000 2.423092837489E-010 # Eadded +: 6.60000 -9.999999999796E+000 # Charge [system] +: 6.60000 -9.067985444210E-007 -8.267601948593E-001 1.548048866120E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 6.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 6.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 6.80000 9.178263009833E+000 # Enuc +: 6.80000 -1.230886908207E+002 # Ecore +: 6.80000 4.686153420706E+001 # Ecoul +: 6.80000 -9.274962335137E+000 # Exc(1) +: 6.80000 0.000000000000E+000 # Exc(2) +: 6.80000 -7.632385593892E+001 # Etot +: 6.80000 2.471267634974E-010 # Eadded +: 6.80000 -9.999999999795E+000 # Charge [system] +: 6.80000 -9.067985451709E-007 -8.267601948841E-001 1.550260291495E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 7.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 7.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 7.00000 9.178263009833E+000 # Enuc +: 7.00000 -1.230886908207E+002 # Ecore +: 7.00000 4.686153420705E+001 # Ecoul +: 7.00000 -9.274962335135E+000 # Exc(1) +: 7.00000 0.000000000000E+000 # Exc(2) +: 7.00000 -7.632385593891E+001 # Etot +: 7.00000 2.518021346987E-010 # Eadded +: 7.00000 -9.999999999795E+000 # Charge [system] +: 7.00000 -9.067985457096E-007 -8.267601949056E-001 1.530723216657E-006 # Dipole moment [system] +: 7.00000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 7.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 7.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 7.20000 9.178263009833E+000 # Enuc +: 7.20000 -1.230886908206E+002 # Ecore +: 7.20000 4.686153420703E+001 # Ecoul +: 7.20000 -9.274962335132E+000 # Exc(1) +: 7.20000 0.000000000000E+000 # Exc(2) +: 7.20000 -7.632385593891E+001 # Etot +: 7.20000 2.565485601735E-010 # Eadded +: 7.20000 -9.999999999795E+000 # Charge [system] +: 7.20000 -9.067985467073E-007 -8.267601949230E-001 1.485917672445E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 7.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 7.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 7.40000 9.178263009833E+000 # Enuc +: 7.40000 -1.230886908206E+002 # Ecore +: 7.40000 4.686153420702E+001 # Ecoul +: 7.40000 -9.274962335128E+000 # Exc(1) +: 7.40000 0.000000000000E+000 # Exc(2) +: 7.40000 -7.632385593890E+001 # Etot +: 7.40000 2.612665639390E-010 # Eadded +: 7.40000 -9.999999999795E+000 # Charge [system] +: 7.40000 -9.067985473316E-007 -8.267601949370E-001 1.426883636872E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 7.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 7.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 7.60000 9.178263009833E+000 # Enuc +: 7.60000 -1.230886908206E+002 # Ecore +: 7.60000 4.686153420701E+001 # Ecoul +: 7.60000 -9.274962335127E+000 # Exc(1) +: 7.60000 0.000000000000E+000 # Exc(2) +: 7.60000 -7.632385593890E+001 # Etot +: 7.60000 2.659987785592E-010 # Eadded +: 7.60000 -9.999999999794E+000 # Charge [system] +: 7.60000 -9.067985483027E-007 -8.267601949479E-001 1.345214816481E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 7.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 7.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 7.80000 9.178263009833E+000 # Enuc +: 7.80000 -1.230886908206E+002 # Ecore +: 7.80000 4.686153420700E+001 # Ecoul +: 7.80000 -9.274962335123E+000 # Exc(1) +: 7.80000 0.000000000000E+000 # Exc(2) +: 7.80000 -7.632385593889E+001 # Etot +: 7.80000 2.706883606152E-010 # Eadded +: 7.80000 -9.999999999794E+000 # Charge [system] +: 7.80000 -9.067985497516E-007 -8.267601949548E-001 1.246876481899E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 8.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 8.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 8.00000 9.178263009833E+000 # Enuc +: 8.00000 -1.230886908206E+002 # Ecore +: 8.00000 4.686153420699E+001 # Ecoul +: 8.00000 -9.274962335122E+000 # Exc(1) +: 8.00000 0.000000000000E+000 # Exc(2) +: 8.00000 -7.632385593889E+001 # Etot +: 8.00000 2.753921535259E-010 # Eadded +: 8.00000 -9.999999999794E+000 # Charge [system] +: 8.00000 -9.067985505715E-007 -8.267601949591E-001 1.140638066863E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 8.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 8.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 8.20000 9.178263009833E+000 # Enuc +: 8.20000 -1.230886908206E+002 # Ecore +: 8.20000 4.686153420699E+001 # Ecoul +: 8.20000 -9.274962335123E+000 # Exc(1) +: 8.20000 0.000000000000E+000 # Exc(2) +: 8.20000 -7.632385593888E+001 # Etot +: 8.20000 2.802238441291E-010 # Eadded +: 8.20000 -9.999999999794E+000 # Charge [system] +: 8.20000 -9.067985512173E-007 -8.267601949600E-001 1.022659818696E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 8.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 8.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 8.40000 9.178263009833E+000 # Enuc +: 8.40000 -1.230886908206E+002 # Ecore +: 8.40000 4.686153420698E+001 # Ecoul +: 8.40000 -9.274962335119E+000 # Exc(1) +: 8.40000 0.000000000000E+000 # Exc(2) +: 8.40000 -7.632385593888E+001 # Etot +: 8.40000 2.848707936209E-010 # Eadded +: 8.40000 -9.999999999793E+000 # Charge [system] +: 8.40000 -9.067985523280E-007 -8.267601949576E-001 9.021295358876E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 8.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 8.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 8.60000 9.178263009833E+000 # Enuc +: 8.60000 -1.230886908206E+002 # Ecore +: 8.60000 4.686153420700E+001 # Ecoul +: 8.60000 -9.274962335123E+000 # Exc(1) +: 8.60000 0.000000000000E+000 # Exc(2) +: 8.60000 -7.632385593888E+001 # Etot +: 8.60000 2.896314299505E-010 # Eadded +: 8.60000 -9.999999999793E+000 # Charge [system] +: 8.60000 -9.067985528346E-007 -8.267601949528E-001 7.834550991697E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 8.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 8.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 8.80000 9.178263009833E+000 # Enuc +: 8.80000 -1.230886908206E+002 # Ecore +: 8.80000 4.686153420700E+001 # Ecoul +: 8.80000 -9.274962335121E+000 # Exc(1) +: 8.80000 0.000000000000E+000 # Exc(2) +: 8.80000 -7.632385593887E+001 # Etot +: 8.80000 2.943210120065E-010 # Eadded +: 8.80000 -9.999999999793E+000 # Charge [system] +: 8.80000 -9.067985532913E-007 -8.267601949441E-001 6.646273212745E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 9.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 9.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 9.00000 9.178263009833E+000 # Enuc +: 9.00000 -1.230886908206E+002 # Ecore +: 9.00000 4.686153420701E+001 # Ecoul +: 9.00000 -9.274962335123E+000 # Exc(1) +: 9.00000 0.000000000000E+000 # Exc(2) +: 9.00000 -7.632385593887E+001 # Etot +: 9.00000 2.990816483361E-010 # Eadded +: 9.00000 -9.999999999793E+000 # Charge [system] +: 9.00000 -9.067985535068E-007 -8.267601949328E-001 5.527547286781E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 9.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 9.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 9.20000 9.178263009833E+000 # Enuc +: 9.20000 -1.230886908206E+002 # Ecore +: 9.20000 4.686153420702E+001 # Ecoul +: 9.20000 -9.274962335126E+000 # Exc(1) +: 9.20000 0.000000000000E+000 # Exc(2) +: 9.20000 -7.632385593886E+001 # Etot +: 9.20000 3.037570195374E-010 # Eadded +: 9.20000 -9.999999999792E+000 # Charge [system] +: 9.20000 -9.067985538054E-007 -8.267601949182E-001 4.473109014564E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 9.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 9.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 9.40000 9.178263009833E+000 # Enuc +: 9.40000 -1.230886908206E+002 # Ecore +: 9.40000 4.686153420702E+001 # Ecoul +: 9.40000 -9.274962335124E+000 # Exc(1) +: 9.40000 0.000000000000E+000 # Exc(2) +: 9.40000 -7.632385593886E+001 # Etot +: 9.40000 3.085460775765E-010 # Eadded +: 9.40000 -9.999999999792E+000 # Charge [system] +: 9.40000 -9.067985541588E-007 -8.267601948999E-001 3.464242603978E-007 # Dipole moment [system] +: 9.40000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 9.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 9.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 9.60000 9.178263009833E+000 # Enuc +: 9.60000 -1.230886908206E+002 # Ecore +: 9.60000 4.686153420704E+001 # Ecoul +: 9.60000 -9.274962335129E+000 # Exc(1) +: 9.60000 0.000000000000E+000 # Exc(2) +: 9.60000 -7.632385593885E+001 # Etot +: 9.60000 3.132214487778E-010 # Eadded +: 9.60000 -9.999999999792E+000 # Charge [system] +: 9.60000 -9.067985542504E-007 -8.267601948790E-001 2.535088618595E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 9.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 9.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 9.80000 9.178263009833E+000 # Enuc +: 9.80000 -1.230886908206E+002 # Ecore +: 9.80000 4.686153420703E+001 # Ecoul +: 9.80000 -9.274962335127E+000 # Exc(1) +: 9.80000 0.000000000000E+000 # Exc(2) +: 9.80000 -7.632385593885E+001 # Etot +: 9.80000 3.179394525432E-010 # Eadded +: 9.80000 -9.999999999792E+000 # Charge [system] +: 9.80000 -9.067985536567E-007 -8.267601948539E-001 1.650393253378E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 10.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 10.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 10.00000 9.178263009833E+000 # Enuc +: 10.00000 -1.230886908206E+002 # Ecore +: 10.00000 4.686153420703E+001 # Ecoul +: 10.00000 -9.274962335129E+000 # Exc(1) +: 10.00000 0.000000000000E+000 # Exc(2) +: 10.00000 -7.632385593884E+001 # Etot +: 10.00000 3.226574563087E-010 # Eadded +: 10.00000 -9.999999999791E+000 # Charge [system] +: 10.00000 -9.067985541883E-007 -8.267601948256E-001 7.959819542581E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 10.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 10.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 10.20000 9.178263009833E+000 # Enuc +: 10.20000 -1.230886908206E+002 # Ecore +: 10.20000 4.686153420703E+001 # Ecoul +: 10.20000 -9.274962335131E+000 # Exc(1) +: 10.20000 0.000000000000E+000 # Exc(2) +: 10.20000 -7.632385593884E+001 # Etot +: 10.20000 3.273470383647E-010 # Eadded +: 10.20000 -9.999999999791E+000 # Charge [system] +: 10.20000 -9.067985542744E-007 -8.267601947940E-001 -1.859231652183E-009 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 10.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 10.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 10.40000 9.178263009833E+000 # Enuc +: 10.40000 -1.230886908205E+002 # Ecore +: 10.40000 4.686153420701E+001 # Ecoul +: 10.40000 -9.274962335128E+000 # Exc(1) +: 10.40000 0.000000000000E+000 # Exc(2) +: 10.40000 -7.632385593883E+001 # Etot +: 10.40000 3.321076746943E-010 # Eadded +: 10.40000 -9.999999999791E+000 # Charge [system] +: 10.40000 -9.067985547066E-007 -8.267601947583E-001 -8.305130704023E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 10.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 10.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 10.60000 9.178263009833E+000 # Enuc +: 10.60000 -1.230886908205E+002 # Ecore +: 10.60000 4.686153420700E+001 # Ecoul +: 10.60000 -9.274962335130E+000 # Exc(1) +: 10.60000 0.000000000000E+000 # Exc(2) +: 10.60000 -7.632385593883E+001 # Etot +: 10.60000 3.368398893144E-010 # Eadded +: 10.60000 -9.999999999791E+000 # Charge [system] +: 10.60000 -9.067985546588E-007 -8.267601947198E-001 -1.640724717855E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 10.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 10.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 10.80000 9.178263009833E+000 # Enuc +: 10.80000 -1.230886908205E+002 # Ecore +: 10.80000 4.686153420696E+001 # Ecoul +: 10.80000 -9.274962335125E+000 # Exc(1) +: 10.80000 0.000000000000E+000 # Exc(2) +: 10.80000 -7.632385593882E+001 # Etot +: 10.80000 3.415152605157E-010 # Eadded +: 10.80000 -9.999999999790E+000 # Charge [system] +: 10.80000 -9.067985549673E-007 -8.267601946775E-001 -2.447027057731E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 11.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 11.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 11.00000 9.178263009833E+000 # Enuc +: 11.00000 -1.230886908205E+002 # Ecore +: 11.00000 4.686153420693E+001 # Ecoul +: 11.00000 -9.274962335123E+000 # Exc(1) +: 11.00000 0.000000000000E+000 # Exc(2) +: 11.00000 -7.632385593882E+001 # Etot +: 11.00000 3.463043185548E-010 # Eadded +: 11.00000 -9.999999999790E+000 # Charge [system] +: 11.00000 -9.067985557568E-007 -8.267601946320E-001 -3.271387376787E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 11.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 11.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 11.20000 9.178263009833E+000 # Enuc +: 11.20000 -1.230886908204E+002 # Ecore +: 11.20000 4.686153420689E+001 # Ecoul +: 11.20000 -9.274962335119E+000 # Exc(1) +: 11.20000 0.000000000000E+000 # Exc(2) +: 11.20000 -7.632385593881E+001 # Etot +: 11.20000 3.511075874485E-010 # Eadded +: 11.20000 -9.999999999790E+000 # Charge [system] +: 11.20000 -9.067985564842E-007 -8.267601945840E-001 -4.101077730710E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 11.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 11.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 11.40000 9.178263009833E+000 # Enuc +: 11.40000 -1.230886908204E+002 # Ecore +: 11.40000 4.686153420683E+001 # Ecoul +: 11.40000 -9.274962335113E+000 # Exc(1) +: 11.40000 0.000000000000E+000 # Exc(2) +: 11.40000 -7.632385593881E+001 # Etot +: 11.40000 3.558398020687E-010 # Eadded +: 11.40000 -9.999999999790E+000 # Charge [system] +: 11.40000 -9.067985570836E-007 -8.267601945329E-001 -4.933594256613E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 11.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 11.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 11.60000 9.178263009833E+000 # Enuc +: 11.60000 -1.230886908203E+002 # Ecore +: 11.60000 4.686153420677E+001 # Ecoul +: 11.60000 -9.274962335107E+000 # Exc(1) +: 11.60000 0.000000000000E+000 # Exc(2) +: 11.60000 -7.632385593880E+001 # Etot +: 11.60000 3.605435949794E-010 # Eadded +: 11.60000 -9.999999999789E+000 # Charge [system] +: 11.60000 -9.067985577906E-007 -8.267601944800E-001 -5.774701309112E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 11.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 11.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 11.80000 9.178263009833E+000 # Enuc +: 11.80000 -1.230886908202E+002 # Ecore +: 11.80000 4.686153420670E+001 # Ecoul +: 11.80000 -9.274962335100E+000 # Exc(1) +: 11.80000 0.000000000000E+000 # Exc(2) +: 11.80000 -7.632385593880E+001 # Etot +: 11.80000 3.652900204543E-010 # Eadded +: 11.80000 -9.999999999789E+000 # Charge [system] +: 11.80000 -9.067985581700E-007 -8.267601944254E-001 -6.606107048235E-007 # Dipole moment [system] +: 11.80000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 12.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 12.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 12.00000 9.178263009833E+000 # Enuc +: 12.00000 -1.230886908202E+002 # Ecore +: 12.00000 4.686153420663E+001 # Ecoul +: 12.00000 -9.274962335092E+000 # Exc(1) +: 12.00000 0.000000000000E+000 # Exc(2) +: 12.00000 -7.632385593879E+001 # Etot +: 12.00000 3.699796025103E-010 # Eadded +: 12.00000 -9.999999999789E+000 # Charge [system] +: 12.00000 -9.067985591447E-007 -8.267601943693E-001 -7.425932263110E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 12.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 12.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 12.20000 9.178263009833E+000 # Enuc +: 12.20000 -1.230886908201E+002 # Ecore +: 12.20000 4.686153420655E+001 # Ecoul +: 12.20000 -9.274962335084E+000 # Exc(1) +: 12.20000 0.000000000000E+000 # Exc(2) +: 12.20000 -7.632385593879E+001 # Etot +: 12.20000 3.747828714040E-010 # Eadded +: 12.20000 -9.999999999789E+000 # Charge [system] +: 12.20000 -9.067985595488E-007 -8.267601943131E-001 -8.231168746005E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 12.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 12.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 12.40000 9.178263009833E+000 # Enuc +: 12.40000 -1.230886908200E+002 # Ecore +: 12.40000 4.686153420647E+001 # Ecoul +: 12.40000 -9.274962335075E+000 # Exc(1) +: 12.40000 0.000000000000E+000 # Exc(2) +: 12.40000 -7.632385593879E+001 # Etot +: 12.40000 3.795435077336E-010 # Eadded +: 12.40000 -9.999999999788E+000 # Charge [system] +: 12.40000 -9.067985599206E-007 -8.267601942566E-001 -9.006631516174E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 12.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 12.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 12.60000 9.178263009833E+000 # Enuc +: 12.60000 -1.230886908199E+002 # Ecore +: 12.60000 4.686153420639E+001 # Ecoul +: 12.60000 -9.274962335065E+000 # Exc(1) +: 12.60000 0.000000000000E+000 # Exc(2) +: 12.60000 -7.632385593878E+001 # Etot +: 12.60000 3.842473006443E-010 # Eadded +: 12.60000 -9.999999999788E+000 # Charge [system] +: 12.60000 -9.067985604971E-007 -8.267601942011E-001 -9.753172344337E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 12.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 12.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 12.80000 9.178263009833E+000 # Enuc +: 12.80000 -1.230886908199E+002 # Ecore +: 12.80000 4.686153420632E+001 # Ecoul +: 12.80000 -9.274962335058E+000 # Exc(1) +: 12.80000 0.000000000000E+000 # Exc(2) +: 12.80000 -7.632385593878E+001 # Etot +: 12.80000 3.889653044098E-010 # Eadded +: 12.80000 -9.999999999788E+000 # Charge [system] +: 12.80000 -9.067985598825E-007 -8.267601941474E-001 -1.046554798574E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 13.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 13.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 13.00000 9.178263009833E+000 # Enuc +: 13.00000 -1.230886908198E+002 # Ecore +: 13.00000 4.686153420624E+001 # Ecoul +: 13.00000 -9.274962335048E+000 # Exc(1) +: 13.00000 0.000000000000E+000 # Exc(2) +: 13.00000 -7.632385593877E+001 # Etot +: 13.00000 3.937259407394E-010 # Eadded +: 13.00000 -9.999999999788E+000 # Charge [system] +: 13.00000 -9.067985598849E-007 -8.267601940954E-001 -1.113506785255E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 13.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 13.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 13.20000 9.178263009833E+000 # Enuc +: 13.20000 -1.230886908197E+002 # Ecore +: 13.20000 4.686153420618E+001 # Ecoul +: 13.20000 -9.274962335041E+000 # Exc(1) +: 13.20000 0.000000000000E+000 # Exc(2) +: 13.20000 -7.632385593877E+001 # Etot +: 13.20000 3.984865770690E-010 # Eadded +: 13.20000 -9.999999999787E+000 # Charge [system] +: 13.20000 -9.067985592837E-007 -8.267601940469E-001 -1.176453781111E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 13.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 13.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 13.40000 9.178263009833E+000 # Enuc +: 13.40000 -1.230886908197E+002 # Ecore +: 13.40000 4.686153420612E+001 # Ecoul +: 13.40000 -9.274962335035E+000 # Exc(1) +: 13.40000 0.000000000000E+000 # Exc(2) +: 13.40000 -7.632385593876E+001 # Etot +: 13.40000 4.031761591250E-010 # Eadded +: 13.40000 -9.999999999787E+000 # Charge [system] +: 13.40000 -9.067985585068E-007 -8.267601940018E-001 -1.234882079859E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 13.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 13.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 13.60000 9.178263009833E+000 # Enuc +: 13.60000 -1.230886908196E+002 # Ecore +: 13.60000 4.686153420607E+001 # Ecoul +: 13.60000 -9.274962335027E+000 # Exc(1) +: 13.60000 0.000000000000E+000 # Exc(2) +: 13.60000 -7.632385593876E+001 # Etot +: 13.60000 4.079652171640E-010 # Eadded +: 13.60000 -9.999999999787E+000 # Charge [system] +: 13.60000 -9.067985582486E-007 -8.267601939609E-001 -1.288425681792E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 13.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 13.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 13.80000 9.178263009833E+000 # Enuc +: 13.80000 -1.230886908196E+002 # Ecore +: 13.80000 4.686153420604E+001 # Ecoul +: 13.80000 -9.274962335025E+000 # Exc(1) +: 13.80000 0.000000000000E+000 # Exc(2) +: 13.80000 -7.632385593875E+001 # Etot +: 13.80000 4.126974317842E-010 # Eadded +: 13.80000 -9.999999999787E+000 # Charge [system] +: 13.80000 -9.067985569765E-007 -8.267601939253E-001 -1.337316679263E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 14.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 14.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 14.00000 9.178263009833E+000 # Enuc +: 14.00000 -1.230886908196E+002 # Ecore +: 14.00000 4.686153420600E+001 # Ecoul +: 14.00000 -9.274962335019E+000 # Exc(1) +: 14.00000 0.000000000000E+000 # Exc(2) +: 14.00000 -7.632385593875E+001 # Etot +: 14.00000 4.173585921308E-010 # Eadded +: 14.00000 -9.999999999786E+000 # Charge [system] +: 14.00000 -9.067985564614E-007 -8.267601938945E-001 -1.381056474050E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 14.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 14.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 14.20000 9.178263009833E+000 # Enuc +: 14.20000 -1.230886908195E+002 # Ecore +: 14.20000 4.686153420599E+001 # Ecoul +: 14.20000 -9.274962335018E+000 # Exc(1) +: 14.20000 0.000000000000E+000 # Exc(2) +: 14.20000 -7.632385593874E+001 # Etot +: 14.20000 4.220481741868E-010 # Eadded +: 14.20000 -9.999999999786E+000 # Charge [system] +: 14.20000 -9.067985548344E-007 -8.267601938698E-001 -1.419517736953E-006 # Dipole moment [system] +: 14.20000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 14.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 14.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 14.40000 9.178263009833E+000 # Enuc +: 14.40000 -1.230886908195E+002 # Ecore +: 14.40000 4.686153420599E+001 # Ecoul +: 14.40000 -9.274962335019E+000 # Exc(1) +: 14.40000 0.000000000000E+000 # Exc(2) +: 14.40000 -7.632385593874E+001 # Etot +: 14.40000 4.268372322258E-010 # Eadded +: 14.40000 -9.999999999786E+000 # Charge [system] +: 14.40000 -9.067985530522E-007 -8.267601938510E-001 -1.452747823631E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 14.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 14.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 14.60000 9.178263009833E+000 # Enuc +: 14.60000 -1.230886908195E+002 # Ecore +: 14.60000 4.686153420599E+001 # Ecoul +: 14.60000 -9.274962335017E+000 # Exc(1) +: 14.60000 0.000000000000E+000 # Exc(2) +: 14.60000 -7.632385593873E+001 # Etot +: 14.60000 4.315978685554E-010 # Eadded +: 14.60000 -9.999999999786E+000 # Charge [system] +: 14.60000 -9.067985518617E-007 -8.267601938380E-001 -1.480291126927E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 14.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 14.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 14.80000 9.178263009833E+000 # Enuc +: 14.80000 -1.230886908196E+002 # Ecore +: 14.80000 4.686153420602E+001 # Ecoul +: 14.80000 -9.274962335023E+000 # Exc(1) +: 14.80000 0.000000000000E+000 # Exc(2) +: 14.80000 -7.632385593873E+001 # Etot +: 14.80000 4.362874506114E-010 # Eadded +: 14.80000 -9.999999999785E+000 # Charge [system] +: 14.80000 -9.067985504624E-007 -8.267601938317E-001 -1.502126715618E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 15.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 15.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 15.00000 9.178263009833E+000 # Enuc +: 15.00000 -1.230886908196E+002 # Ecore +: 15.00000 4.686153420604E+001 # Ecoul +: 15.00000 -9.274962335024E+000 # Exc(1) +: 15.00000 0.000000000000E+000 # Exc(2) +: 15.00000 -7.632385593872E+001 # Etot +: 15.00000 4.409912435221E-010 # Eadded +: 15.00000 -9.999999999785E+000 # Charge [system] +: 15.00000 -9.067985494087E-007 -8.267601938309E-001 -1.518174499617E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 15.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 15.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 15.20000 9.178263009833E+000 # Enuc +: 15.20000 -1.230886908196E+002 # Ecore +: 15.20000 4.686153420608E+001 # Ecoul +: 15.20000 -9.274962335029E+000 # Exc(1) +: 15.20000 0.000000000000E+000 # Exc(2) +: 15.20000 -7.632385593872E+001 # Etot +: 15.20000 4.456808255782E-010 # Eadded +: 15.20000 -9.999999999785E+000 # Charge [system] +: 15.20000 -9.067985486711E-007 -8.267601938361E-001 -1.528121867603E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 15.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 15.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 15.40000 9.178263009833E+000 # Enuc +: 15.40000 -1.230886908196E+002 # Ecore +: 15.40000 4.686153420613E+001 # Ecoul +: 15.40000 -9.274962335036E+000 # Exc(1) +: 15.40000 0.000000000000E+000 # Exc(2) +: 15.40000 -7.632385593871E+001 # Etot +: 15.40000 4.504414619078E-010 # Eadded +: 15.40000 -9.999999999785E+000 # Charge [system] +: 15.40000 -9.067985470335E-007 -8.267601938470E-001 -1.532049411220E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 15.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 15.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 15.60000 9.178263009833E+000 # Enuc +: 15.60000 -1.230886908197E+002 # Ecore +: 15.60000 4.686153420618E+001 # Ecoul +: 15.60000 -9.274962335039E+000 # Exc(1) +: 15.60000 0.000000000000E+000 # Exc(2) +: 15.60000 -7.632385593871E+001 # Etot +: 15.60000 4.551026222543E-010 # Eadded +: 15.60000 -9.999999999784E+000 # Charge [system] +: 15.60000 -9.067985468799E-007 -8.267601938624E-001 -1.529886229915E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 15.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 15.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 15.80000 9.178263009833E+000 # Enuc +: 15.80000 -1.230886908197E+002 # Ecore +: 15.80000 4.686153420624E+001 # Ecoul +: 15.80000 -9.274962335049E+000 # Exc(1) +: 15.80000 0.000000000000E+000 # Exc(2) +: 15.80000 -7.632385593871E+001 # Etot +: 15.80000 4.597353608915E-010 # Eadded +: 15.80000 -9.999999999784E+000 # Charge [system] +: 15.80000 -9.067985458898E-007 -8.267601938831E-001 -1.521538418662E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 16.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 16.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 16.00000 9.178263009833E+000 # Enuc +: 16.00000 -1.230886908198E+002 # Ecore +: 16.00000 4.686153420629E+001 # Ecoul +: 16.00000 -9.274962335053E+000 # Exc(1) +: 16.00000 0.000000000000E+000 # Exc(2) +: 16.00000 -7.632385593870E+001 # Etot +: 16.00000 4.645954732041E-010 # Eadded +: 16.00000 -9.999999999784E+000 # Charge [system] +: 16.00000 -9.067985453195E-007 -8.267601939072E-001 -1.507194406707E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 16.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 16.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 16.20000 9.178263009833E+000 # Enuc +: 16.20000 -1.230886908198E+002 # Ecore +: 16.20000 4.686153420635E+001 # Ecoul +: 16.20000 -9.274962335060E+000 # Exc(1) +: 16.20000 0.000000000000E+000 # Exc(2) +: 16.20000 -7.632385593870E+001 # Etot +: 16.20000 4.693134769695E-010 # Eadded +: 16.20000 -9.999999999784E+000 # Charge [system] +: 16.20000 -9.067985442445E-007 -8.267601939348E-001 -1.486873983935E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 16.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 16.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 16.40000 9.178263009833E+000 # Enuc +: 16.40000 -1.230886908199E+002 # Ecore +: 16.40000 4.686153420641E+001 # Ecoul +: 16.40000 -9.274962335066E+000 # Exc(1) +: 16.40000 0.000000000000E+000 # Exc(2) +: 16.40000 -7.632385593869E+001 # Etot +: 16.40000 4.740456915897E-010 # Eadded +: 16.40000 -9.999999999784E+000 # Charge [system] +: 16.40000 -9.067985437516E-007 -8.267601939655E-001 -1.460683782737E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 16.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 16.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 16.60000 9.178263009833E+000 # Enuc +: 16.60000 -1.230886908199E+002 # Ecore +: 16.60000 4.686153420645E+001 # Ecoul +: 16.60000 -9.274962335070E+000 # Exc(1) +: 16.60000 0.000000000000E+000 # Exc(2) +: 16.60000 -7.632385593869E+001 # Etot +: 16.60000 4.787068519363E-010 # Eadded +: 16.60000 -9.999999999783E+000 # Charge [system] +: 16.60000 -9.067985436456E-007 -8.267601939976E-001 -1.428878025542E-006 # Dipole moment [system] +: 16.60000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 16.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 16.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 16.80000 9.178263009833E+000 # Enuc +: 16.80000 -1.230886908199E+002 # Ecore +: 16.80000 4.686153420650E+001 # Ecoul +: 16.80000 -9.274962335076E+000 # Exc(1) +: 16.80000 0.000000000000E+000 # Exc(2) +: 16.80000 -7.632385593868E+001 # Etot +: 16.80000 4.834674882659E-010 # Eadded +: 16.80000 -9.999999999783E+000 # Charge [system] +: 16.80000 -9.067985432451E-007 -8.267601940318E-001 -1.391562889640E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 17.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 17.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 17.00000 9.178263009833E+000 # Enuc +: 17.00000 -1.230886908200E+002 # Ecore +: 17.00000 4.686153420654E+001 # Ecoul +: 17.00000 -9.274962335079E+000 # Exc(1) +: 17.00000 0.000000000000E+000 # Exc(2) +: 17.00000 -7.632385593868E+001 # Etot +: 17.00000 4.882139137408E-010 # Eadded +: 17.00000 -9.999999999783E+000 # Charge [system] +: 17.00000 -9.067985431697E-007 -8.267601940666E-001 -1.348961911756E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 17.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 17.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 17.20000 9.178263009833E+000 # Enuc +: 17.20000 -1.230886908200E+002 # Ecore +: 17.20000 4.686153420657E+001 # Ecoul +: 17.20000 -9.274962335082E+000 # Exc(1) +: 17.20000 0.000000000000E+000 # Exc(2) +: 17.20000 -7.632385593867E+001 # Etot +: 17.20000 4.929745500704E-010 # Eadded +: 17.20000 -9.999999999783E+000 # Charge [system] +: 17.20000 -9.067985432325E-007 -8.267601941016E-001 -1.301334784249E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 17.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 17.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 17.40000 9.178263009833E+000 # Enuc +: 17.40000 -1.230886908200E+002 # Ecore +: 17.40000 4.686153420659E+001 # Ecoul +: 17.40000 -9.274962335084E+000 # Exc(1) +: 17.40000 0.000000000000E+000 # Exc(2) +: 17.40000 -7.632385593867E+001 # Etot +: 17.40000 4.977209755452E-010 # Eadded +: 17.40000 -9.999999999782E+000 # Charge [system] +: 17.40000 -9.067985435535E-007 -8.267601941370E-001 -1.248837278140E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 17.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 17.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 17.60000 9.178263009833E+000 # Enuc +: 17.60000 -1.230886908200E+002 # Ecore +: 17.60000 4.686153420660E+001 # Ecoul +: 17.60000 -9.274962335084E+000 # Exc(1) +: 17.60000 0.000000000000E+000 # Exc(2) +: 17.60000 -7.632385593866E+001 # Etot +: 17.60000 5.024531901654E-010 # Eadded +: 17.60000 -9.999999999782E+000 # Charge [system] +: 17.60000 -9.067985440619E-007 -8.267601941713E-001 -1.191733565676E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 17.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 17.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 17.80000 9.178263009833E+000 # Enuc +: 17.80000 -1.230886908200E+002 # Ecore +: 17.80000 4.686153420661E+001 # Ecoul +: 17.80000 -9.274962335083E+000 # Exc(1) +: 17.80000 0.000000000000E+000 # Exc(2) +: 17.80000 -7.632385593866E+001 # Etot +: 17.80000 5.071711939308E-010 # Eadded +: 17.80000 -9.999999999782E+000 # Charge [system] +: 17.80000 -9.067985449829E-007 -8.267601942050E-001 -1.130261261189E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 18.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 18.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 18.00000 9.178263009833E+000 # Enuc +: 18.00000 -1.230886908200E+002 # Ecore +: 18.00000 4.686153420661E+001 # Ecoul +: 18.00000 -9.274962335083E+000 # Exc(1) +: 18.00000 0.000000000000E+000 # Exc(2) +: 18.00000 -7.632385593865E+001 # Etot +: 18.00000 5.119176194057E-010 # Eadded +: 18.00000 -9.999999999782E+000 # Charge [system] +: 18.00000 -9.067985451500E-007 -8.267601942378E-001 -1.064609509806E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 18.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 18.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 18.20000 9.178263009833E+000 # Enuc +: 18.20000 -1.230886908200E+002 # Ecore +: 18.20000 4.686153420660E+001 # Ecoul +: 18.20000 -9.274962335080E+000 # Exc(1) +: 18.20000 0.000000000000E+000 # Exc(2) +: 18.20000 -7.632385593865E+001 # Etot +: 18.20000 5.166072014617E-010 # Eadded +: 18.20000 -9.999999999781E+000 # Charge [system] +: 18.20000 -9.067985458883E-007 -8.267601942689E-001 -9.950547417184E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 18.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 18.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 18.40000 9.178263009833E+000 # Enuc +: 18.40000 -1.230886908200E+002 # Ecore +: 18.40000 4.686153420659E+001 # Ecoul +: 18.40000 -9.274962335077E+000 # Exc(1) +: 18.40000 0.000000000000E+000 # Exc(2) +: 18.40000 -7.632385593864E+001 # Etot +: 18.40000 5.213678377913E-010 # Eadded +: 18.40000 -9.999999999781E+000 # Charge [system] +: 18.40000 -9.067985464782E-007 -8.267601942993E-001 -9.218288485356E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 18.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 18.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 18.60000 9.178263009833E+000 # Enuc +: 18.60000 -1.230886908200E+002 # Ecore +: 18.60000 4.686153420658E+001 # Ecoul +: 18.60000 -9.274962335075E+000 # Exc(1) +: 18.60000 0.000000000000E+000 # Exc(2) +: 18.60000 -7.632385593864E+001 # Etot +: 18.60000 5.261426849756E-010 # Eadded +: 18.60000 -9.999999999781E+000 # Charge [system] +: 18.60000 -9.067985473864E-007 -8.267601943281E-001 -8.451649624855E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 18.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 18.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 18.80000 9.178263009833E+000 # Enuc +: 18.80000 -1.230886908200E+002 # Ecore +: 18.80000 4.686153420656E+001 # Ecoul +: 18.80000 -9.274962335069E+000 # Exc(1) +: 18.80000 0.000000000000E+000 # Exc(2) +: 18.80000 -7.632385593863E+001 # Etot +: 18.80000 5.308606887411E-010 # Eadded +: 18.80000 -9.999999999781E+000 # Charge [system] +: 18.80000 -9.067985478509E-007 -8.267601943556E-001 -7.653593245767E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 19.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 19.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 19.00000 9.178263009833E+000 # Enuc +: 19.00000 -1.230886908199E+002 # Ecore +: 19.00000 4.686153420655E+001 # Ecoul +: 19.00000 -9.274962335068E+000 # Exc(1) +: 19.00000 0.000000000000E+000 # Exc(2) +: 19.00000 -7.632385593863E+001 # Etot +: 19.00000 5.356071142160E-010 # Eadded +: 19.00000 -9.999999999780E+000 # Charge [system] +: 19.00000 -9.067985480773E-007 -8.267601943826E-001 -6.826701570313E-007 # Dipole moment [system] +: 19.00000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 19.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 19.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 19.20000 9.178263009833E+000 # Enuc +: 19.20000 -1.230886908199E+002 # Ecore +: 19.20000 4.686153420652E+001 # Ecoul +: 19.20000 -9.274962335062E+000 # Exc(1) +: 19.20000 0.000000000000E+000 # Exc(2) +: 19.20000 -7.632385593862E+001 # Etot +: 19.20000 5.403109071267E-010 # Eadded +: 19.20000 -9.999999999780E+000 # Charge [system] +: 19.20000 -9.067985478304E-007 -8.267601944080E-001 -5.973869666720E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 19.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 19.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 19.40000 9.178263009833E+000 # Enuc +: 19.40000 -1.230886908199E+002 # Ecore +: 19.40000 4.686153420651E+001 # Ecoul +: 19.40000 -9.274962335059E+000 # Exc(1) +: 19.40000 0.000000000000E+000 # Exc(2) +: 19.40000 -7.632385593862E+001 # Etot +: 19.40000 5.450715434563E-010 # Eadded +: 19.40000 -9.999999999780E+000 # Charge [system] +: 19.40000 -9.067985482539E-007 -8.267601944333E-001 -5.098365720279E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 19.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 19.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 19.60000 9.178263009833E+000 # Enuc +: 19.60000 -1.230886908199E+002 # Ecore +: 19.60000 4.686153420650E+001 # Ecoul +: 19.60000 -9.274962335058E+000 # Exc(1) +: 19.60000 0.000000000000E+000 # Exc(2) +: 19.60000 -7.632385593861E+001 # Etot +: 19.60000 5.498606014953E-010 # Eadded +: 19.60000 -9.999999999780E+000 # Charge [system] +: 19.60000 -9.067985476768E-007 -8.267601944580E-001 -4.203202985838E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 19.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 19.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 19.80000 9.178263009833E+000 # Enuc +: 19.80000 -1.230886908199E+002 # Ecore +: 19.80000 4.686153420648E+001 # Ecoul +: 19.80000 -9.274962335052E+000 # Exc(1) +: 19.80000 0.000000000000E+000 # Exc(2) +: 19.80000 -7.632385593861E+001 # Etot +: 19.80000 5.545217618419E-010 # Eadded +: 19.80000 -9.999999999779E+000 # Charge [system] +: 19.80000 -9.067985474444E-007 -8.267601944820E-001 -3.291783473255E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 20.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 20.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 20.00000 9.178263009833E+000 # Enuc +: 20.00000 -1.230886908199E+002 # Ecore +: 20.00000 4.686153420649E+001 # Ecoul +: 20.00000 -9.274962335054E+000 # Exc(1) +: 20.00000 0.000000000000E+000 # Exc(2) +: 20.00000 -7.632385593861E+001 # Etot +: 20.00000 5.592823981715E-010 # Eadded +: 20.00000 -9.999999999779E+000 # Charge [system] +: 20.00000 -9.067985471728E-007 -8.267601945066E-001 -2.367636684256E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 20.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 20.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 20.20000 9.178263009833E+000 # Enuc +: 20.20000 -1.230886908199E+002 # Ecore +: 20.20000 4.686153420648E+001 # Ecoul +: 20.20000 -9.274962335050E+000 # Exc(1) +: 20.20000 0.000000000000E+000 # Exc(2) +: 20.20000 -7.632385593860E+001 # Etot +: 20.20000 5.640146127917E-010 # Eadded +: 20.20000 -9.999999999779E+000 # Charge [system] +: 20.20000 -9.067985470861E-007 -8.267601945305E-001 -1.434138059908E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 20.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 20.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 20.40000 9.178263009833E+000 # Enuc +: 20.40000 -1.230886908199E+002 # Ecore +: 20.40000 4.686153420649E+001 # Ecoul +: 20.40000 -9.274962335051E+000 # Exc(1) +: 20.40000 0.000000000000E+000 # Exc(2) +: 20.40000 -7.632385593860E+001 # Etot +: 20.40000 5.687468274118E-010 # Eadded +: 20.40000 -9.999999999779E+000 # Charge [system] +: 20.40000 -9.067985470745E-007 -8.267601945550E-001 -4.949747377839E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 20.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 20.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 20.60000 9.178263009833E+000 # Enuc +: 20.60000 -1.230886908199E+002 # Ecore +: 20.60000 4.686153420651E+001 # Ecoul +: 20.60000 -9.274962335053E+000 # Exc(1) +: 20.60000 0.000000000000E+000 # Exc(2) +: 20.60000 -7.632385593859E+001 # Etot +: 20.60000 5.735074637414E-010 # Eadded +: 20.60000 -9.999999999778E+000 # Charge [system] +: 20.60000 -9.067985466841E-007 -8.267601945796E-001 4.462251311801E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 20.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 20.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 20.80000 9.178263009833E+000 # Enuc +: 20.80000 -1.230886908199E+002 # Ecore +: 20.80000 4.686153420652E+001 # Ecoul +: 20.80000 -9.274962335052E+000 # Exc(1) +: 20.80000 0.000000000000E+000 # Exc(2) +: 20.80000 -7.632385593859E+001 # Etot +: 20.80000 5.782965217804E-010 # Eadded +: 20.80000 -9.999999999778E+000 # Charge [system] +: 20.80000 -9.067985468630E-007 -8.267601946040E-001 1.385920041265E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 21.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 21.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 21.00000 9.178263009833E+000 # Enuc +: 21.00000 -1.230886908199E+002 # Ecore +: 21.00000 4.686153420656E+001 # Ecoul +: 21.00000 -9.274962335057E+000 # Exc(1) +: 21.00000 0.000000000000E+000 # Exc(2) +: 21.00000 -7.632385593858E+001 # Etot +: 21.00000 5.829861038364E-010 # Eadded +: 21.00000 -9.999999999778E+000 # Charge [system] +: 21.00000 -9.067985468771E-007 -8.267601946291E-001 2.320389636813E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 21.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 21.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 21.20000 9.178263009833E+000 # Enuc +: 21.20000 -1.230886908199E+002 # Ecore +: 21.20000 4.686153420658E+001 # Ecoul +: 21.20000 -9.274962335058E+000 # Exc(1) +: 21.20000 0.000000000000E+000 # Exc(2) +: 21.20000 -7.632385593858E+001 # Etot +: 21.20000 5.877041076019E-010 # Eadded +: 21.20000 -9.999999999778E+000 # Charge [system] +: 21.20000 -9.067985468668E-007 -8.267601946536E-001 3.246074157132E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 21.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 21.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 21.40000 9.178263009833E+000 # Enuc +: 21.40000 -1.230886908200E+002 # Ecore +: 21.40000 4.686153420661E+001 # Ecoul +: 21.40000 -9.274962335062E+000 # Exc(1) +: 21.40000 0.000000000000E+000 # Exc(2) +: 21.40000 -7.632385593857E+001 # Etot +: 21.40000 5.924647439315E-010 # Eadded +: 21.40000 -9.999999999777E+000 # Charge [system] +: 21.40000 -9.067985474506E-007 -8.267601946782E-001 4.159457887703E-007 # Dipole moment [system] +: 21.40000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 21.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 21.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 21.60000 9.178263009833E+000 # Enuc +: 21.60000 -1.230886908200E+002 # Ecore +: 21.60000 4.686153420665E+001 # Ecoul +: 21.60000 -9.274962335066E+000 # Exc(1) +: 21.60000 0.000000000000E+000 # Exc(2) +: 21.60000 -7.632385593857E+001 # Etot +: 21.60000 5.971827476969E-010 # Eadded +: 21.60000 -9.999999999777E+000 # Charge [system] +: 21.60000 -9.067985478407E-007 -8.267601947025E-001 5.056972076987E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 21.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 21.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 21.80000 9.178263009833E+000 # Enuc +: 21.80000 -1.230886908200E+002 # Ecore +: 21.80000 4.686153420667E+001 # Ecoul +: 21.80000 -9.274962335067E+000 # Exc(1) +: 21.80000 0.000000000000E+000 # Exc(2) +: 21.80000 -7.632385593856E+001 # Etot +: 21.80000 6.019718057360E-010 # Eadded +: 21.80000 -9.999999999777E+000 # Charge [system] +: 21.80000 -9.067985484949E-007 -8.267601947255E-001 5.935239503826E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 22.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 22.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 22.00000 9.178263009833E+000 # Enuc +: 22.00000 -1.230886908200E+002 # Ecore +: 22.00000 4.686153420671E+001 # Ecoul +: 22.00000 -9.274962335073E+000 # Exc(1) +: 22.00000 0.000000000000E+000 # Exc(2) +: 22.00000 -7.632385593856E+001 # Etot +: 22.00000 6.066755986467E-010 # Eadded +: 22.00000 -9.999999999777E+000 # Charge [system] +: 22.00000 -9.067985491242E-007 -8.267601947481E-001 6.790910665068E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 22.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 22.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 22.20000 9.178263009833E+000 # Enuc +: 22.20000 -1.230886908201E+002 # Ecore +: 22.20000 4.686153420674E+001 # Ecoul +: 22.20000 -9.274962335075E+000 # Exc(1) +: 22.20000 0.000000000000E+000 # Exc(2) +: 22.20000 -7.632385593855E+001 # Etot +: 22.20000 6.113936024121E-010 # Eadded +: 22.20000 -9.999999999776E+000 # Charge [system] +: 22.20000 -9.067985500726E-007 -8.267601947690E-001 7.620683106651E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 22.40000 ### Estimated time remaining: 49 second(s) ### +: 22.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 22.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 22.40000 9.178263009833E+000 # Enuc +: 22.40000 -1.230886908201E+002 # Ecore +: 22.40000 4.686153420677E+001 # Ecoul +: 22.40000 -9.274962335078E+000 # Exc(1) +: 22.40000 0.000000000000E+000 # Exc(2) +: 22.40000 -7.632385593855E+001 # Etot +: 22.40000 6.160547627587E-010 # Eadded +: 22.40000 -9.999999999776E+000 # Charge [system] +: 22.40000 -9.067985511109E-007 -8.267601947883E-001 8.421442728010E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 22.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 22.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 22.60000 9.178263009833E+000 # Enuc +: 22.60000 -1.230886908201E+002 # Ecore +: 22.60000 4.686153420679E+001 # Ecoul +: 22.60000 -9.274962335081E+000 # Exc(1) +: 22.60000 0.000000000000E+000 # Exc(2) +: 22.60000 -7.632385593854E+001 # Etot +: 22.60000 6.207869773789E-010 # Eadded +: 22.60000 -9.999999999776E+000 # Charge [system] +: 22.60000 -9.067985521348E-007 -8.267601948060E-001 9.190117810113E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 22.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 22.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 22.80000 9.178263009833E+000 # Enuc +: 22.80000 -1.230886908201E+002 # Ecore +: 22.80000 4.686153420680E+001 # Ecoul +: 22.80000 -9.274962335081E+000 # Exc(1) +: 22.80000 0.000000000000E+000 # Exc(2) +: 22.80000 -7.632385593854E+001 # Etot +: 22.80000 6.255334028538E-010 # Eadded +: 22.80000 -9.999999999776E+000 # Charge [system] +: 22.80000 -9.067985535879E-007 -8.267601948210E-001 9.923760756344E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 23.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 23.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 23.00000 9.178263009833E+000 # Enuc +: 23.00000 -1.230886908201E+002 # Ecore +: 23.00000 4.686153420682E+001 # Ecoul +: 23.00000 -9.274962335083E+000 # Exc(1) +: 23.00000 0.000000000000E+000 # Exc(2) +: 23.00000 -7.632385593853E+001 # Etot +: 23.00000 6.302940391834E-010 # Eadded +: 23.00000 -9.999999999775E+000 # Charge [system] +: 23.00000 -9.067985539591E-007 -8.267601948339E-001 1.061960546957E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 23.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 23.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 23.20000 9.178263009833E+000 # Enuc +: 23.20000 -1.230886908201E+002 # Ecore +: 23.20000 4.686153420682E+001 # Ecoul +: 23.20000 -9.274962335083E+000 # Exc(1) +: 23.20000 0.000000000000E+000 # Exc(2) +: 23.20000 -7.632385593853E+001 # Etot +: 23.20000 6.349836212394E-010 # Eadded +: 23.20000 -9.999999999775E+000 # Charge [system] +: 23.20000 -9.067985552208E-007 -8.267601948440E-001 1.127496849838E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 23.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 23.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 23.40000 9.178263009833E+000 # Enuc +: 23.40000 -1.230886908201E+002 # Ecore +: 23.40000 4.686153420682E+001 # Ecoul +: 23.40000 -9.274962335082E+000 # Exc(1) +: 23.40000 0.000000000000E+000 # Exc(2) +: 23.40000 -7.632385593853E+001 # Etot +: 23.40000 6.396305707312E-010 # Eadded +: 23.40000 -9.999999999775E+000 # Charge [system] +: 23.40000 -9.067985563965E-007 -8.267601948510E-001 1.188734769436E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 23.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 23.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 23.60000 9.178263009833E+000 # Enuc +: 23.60000 -1.230886908201E+002 # Ecore +: 23.60000 4.686153420681E+001 # Ecoul +: 23.60000 -9.274962335081E+000 # Exc(1) +: 23.60000 0.000000000000E+000 # Exc(2) +: 23.60000 -7.632385593852E+001 # Etot +: 23.60000 6.444338396250E-010 # Eadded +: 23.60000 -9.999999999775E+000 # Charge [system] +: 23.60000 -9.067985575668E-007 -8.267601948555E-001 1.245442316054E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 23.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 23.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 23.80000 9.178263009833E+000 # Enuc +: 23.80000 -1.230886908201E+002 # Ecore +: 23.80000 4.686153420680E+001 # Ecoul +: 23.80000 -9.274962335079E+000 # Exc(1) +: 23.80000 0.000000000000E+000 # Exc(2) +: 23.80000 -7.632385593852E+001 # Etot +: 23.80000 6.492228976640E-010 # Eadded +: 23.80000 -9.999999999774E+000 # Charge [system] +: 23.80000 -9.067985583189E-007 -8.267601948567E-001 1.297400767872E-006 # Dipole moment [system] +: 23.80000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 24.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 24.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 24.00000 9.178263009833E+000 # Enuc +: 24.00000 -1.230886908200E+002 # Ecore +: 24.00000 4.686153420678E+001 # Ecoul +: 24.00000 -9.274962335075E+000 # Exc(1) +: 24.00000 0.000000000000E+000 # Exc(2) +: 24.00000 -7.632385593851E+001 # Etot +: 24.00000 6.539977448483E-010 # Eadded +: 24.00000 -9.999999999774E+000 # Charge [system] +: 24.00000 -9.067985593629E-007 -8.267601948549E-001 1.344413181183E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 24.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 24.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 24.20000 9.178263009833E+000 # Enuc +: 24.20000 -1.230886908200E+002 # Ecore +: 24.20000 4.686153420676E+001 # Ecoul +: 24.20000 -9.274962335074E+000 # Exc(1) +: 24.20000 0.000000000000E+000 # Exc(2) +: 24.20000 -7.632385593851E+001 # Etot +: 24.20000 6.586873269043E-010 # Eadded +: 24.20000 -9.999999999774E+000 # Charge [system] +: 24.20000 -9.067985599036E-007 -8.267601948505E-001 1.386301446246E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 24.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 24.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 24.40000 9.178263009833E+000 # Enuc +: 24.40000 -1.230886908200E+002 # Ecore +: 24.40000 4.686153420673E+001 # Ecoul +: 24.40000 -9.274962335068E+000 # Exc(1) +: 24.40000 0.000000000000E+000 # Exc(2) +: 24.40000 -7.632385593850E+001 # Etot +: 24.40000 6.634337523792E-010 # Eadded +: 24.40000 -9.999999999774E+000 # Charge [system] +: 24.40000 -9.067985600663E-007 -8.267601948427E-001 1.422905098168E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 24.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 24.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 24.60000 9.178263009833E+000 # Enuc +: 24.60000 -1.230886908200E+002 # Ecore +: 24.60000 4.686153420671E+001 # Ecoul +: 24.60000 -9.274962335065E+000 # Exc(1) +: 24.60000 0.000000000000E+000 # Exc(2) +: 24.60000 -7.632385593850E+001 # Etot +: 24.60000 6.681801778541E-010 # Eadded +: 24.60000 -9.999999999773E+000 # Charge [system] +: 24.60000 -9.067985601716E-007 -8.267601948328E-001 1.454087084982E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 24.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 24.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 24.80000 9.178263009833E+000 # Enuc +: 24.80000 -1.230886908199E+002 # Ecore +: 24.80000 4.686153420668E+001 # Ecoul +: 24.80000 -9.274962335062E+000 # Exc(1) +: 24.80000 0.000000000000E+000 # Exc(2) +: 24.80000 -7.632385593849E+001 # Etot +: 24.80000 6.728697599101E-010 # Eadded +: 24.80000 -9.999999999773E+000 # Charge [system] +: 24.80000 -9.067985595216E-007 -8.267601948202E-001 1.479729859768E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 25.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 25.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 25.00000 9.178263009833E+000 # Enuc +: 25.00000 -1.230886908199E+002 # Ecore +: 25.00000 4.686153420665E+001 # Ecoul +: 25.00000 -9.274962335056E+000 # Exc(1) +: 25.00000 0.000000000000E+000 # Exc(2) +: 25.00000 -7.632385593849E+001 # Etot +: 25.00000 6.776161853850E-010 # Eadded +: 25.00000 -9.999999999773E+000 # Charge [system] +: 25.00000 -9.067985589084E-007 -8.267601948050E-001 1.499736469592E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 25.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 25.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 25.20000 9.178263009833E+000 # Enuc +: 25.20000 -1.230886908199E+002 # Ecore +: 25.20000 4.686153420663E+001 # Ecoul +: 25.20000 -9.274962335056E+000 # Exc(1) +: 25.20000 0.000000000000E+000 # Exc(2) +: 25.20000 -7.632385593848E+001 # Etot +: 25.20000 6.823768217146E-010 # Eadded +: 25.20000 -9.999999999773E+000 # Charge [system] +: 25.20000 -9.067985582985E-007 -8.267601947885E-001 1.514033511225E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 25.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 25.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 25.40000 9.178263009833E+000 # Enuc +: 25.40000 -1.230886908199E+002 # Ecore +: 25.40000 4.686153420660E+001 # Ecoul +: 25.40000 -9.274962335050E+000 # Exc(1) +: 25.40000 0.000000000000E+000 # Exc(2) +: 25.40000 -7.632385593848E+001 # Etot +: 25.40000 6.871090363347E-010 # Eadded +: 25.40000 -9.999999999772E+000 # Charge [system] +: 25.40000 -9.067985574830E-007 -8.267601947694E-001 1.522567634261E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 25.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 25.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 25.60000 9.178263009833E+000 # Enuc +: 25.60000 -1.230886908198E+002 # Ecore +: 25.60000 4.686153420659E+001 # Ecoul +: 25.60000 -9.274962335048E+000 # Exc(1) +: 25.60000 0.000000000000E+000 # Exc(2) +: 25.60000 -7.632385593847E+001 # Etot +: 25.60000 6.918128292455E-010 # Eadded +: 25.60000 -9.999999999772E+000 # Charge [system] +: 25.60000 -9.067985566986E-007 -8.267601947491E-001 1.525307609243E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 25.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 25.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 25.80000 9.178263009833E+000 # Enuc +: 25.80000 -1.230886908198E+002 # Ecore +: 25.80000 4.686153420657E+001 # Ecoul +: 25.80000 -9.274962335048E+000 # Exc(1) +: 25.80000 0.000000000000E+000 # Exc(2) +: 25.80000 -7.632385593847E+001 # Etot +: 25.80000 6.966160981392E-010 # Eadded +: 25.80000 -9.999999999772E+000 # Charge [system] +: 25.80000 -9.067985552306E-007 -8.267601947273E-001 1.522245104267E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 26.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 26.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 26.00000 9.178263009833E+000 # Enuc +: 26.00000 -1.230886908198E+002 # Ecore +: 26.00000 4.686153420655E+001 # Ecoul +: 26.00000 -9.274962335043E+000 # Exc(1) +: 26.00000 0.000000000000E+000 # Exc(2) +: 26.00000 -7.632385593846E+001 # Etot +: 26.00000 7.013341019046E-010 # Eadded +: 26.00000 -9.999999999772E+000 # Charge [system] +: 26.00000 -9.067985542957E-007 -8.267601947039E-001 1.513392228331E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 26.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 26.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 26.20000 9.178263009833E+000 # Enuc +: 26.20000 -1.230886908198E+002 # Ecore +: 26.20000 4.686153420656E+001 # Ecoul +: 26.20000 -9.274962335046E+000 # Exc(1) +: 26.20000 0.000000000000E+000 # Exc(2) +: 26.20000 -7.632385593846E+001 # Etot +: 26.20000 7.060663165248E-010 # Eadded +: 26.20000 -9.999999999771E+000 # Charge [system] +: 26.20000 -9.067985525064E-007 -8.267601946800E-001 1.498783624225E-006 # Dipole moment [system] +: 26.20000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 26.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 26.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 26.40000 9.178263009833E+000 # Enuc +: 26.40000 -1.230886908198E+002 # Ecore +: 26.40000 4.686153420654E+001 # Ecoul +: 26.40000 -9.274962335043E+000 # Exc(1) +: 26.40000 0.000000000000E+000 # Exc(2) +: 26.40000 -7.632385593845E+001 # Etot +: 26.40000 7.107985311450E-010 # Eadded +: 26.40000 -9.999999999771E+000 # Charge [system] +: 26.40000 -9.067985510586E-007 -8.267601946544E-001 1.478475856692E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 26.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 26.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 26.60000 9.178263009833E+000 # Enuc +: 26.60000 -1.230886908198E+002 # Ecore +: 26.60000 4.686153420655E+001 # Ecoul +: 26.60000 -9.274962335044E+000 # Exc(1) +: 26.60000 0.000000000000E+000 # Exc(2) +: 26.60000 -7.632385593845E+001 # Etot +: 26.60000 7.155307457651E-010 # Eadded +: 26.60000 -9.999999999771E+000 # Charge [system] +: 26.60000 -9.067985503821E-007 -8.267601946282E-001 1.452546012328E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 26.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 26.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 26.80000 9.178263009833E+000 # Enuc +: 26.80000 -1.230886908198E+002 # Ecore +: 26.80000 4.686153420655E+001 # Ecoul +: 26.80000 -9.274962335046E+000 # Exc(1) +: 26.80000 0.000000000000E+000 # Exc(2) +: 26.80000 -7.632385593844E+001 # Etot +: 26.80000 7.202771712400E-010 # Eadded +: 26.80000 -9.999999999771E+000 # Charge [system] +: 26.80000 -9.067985494457E-007 -8.267601946011E-001 1.421093210564E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 27.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 27.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 27.00000 9.178263009833E+000 # Enuc +: 27.00000 -1.230886908198E+002 # Ecore +: 27.00000 4.686153420655E+001 # Ecoul +: 27.00000 -9.274962335045E+000 # Exc(1) +: 27.00000 0.000000000000E+000 # Exc(2) +: 27.00000 -7.632385593844E+001 # Etot +: 27.00000 7.250662292790E-010 # Eadded +: 27.00000 -9.999999999770E+000 # Charge [system] +: 27.00000 -9.067985490247E-007 -8.267601945725E-001 1.384237257947E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 27.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 27.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 27.20000 9.178263009833E+000 # Enuc +: 27.20000 -1.230886908198E+002 # Ecore +: 27.20000 4.686153420656E+001 # Ecoul +: 27.20000 -9.274962335049E+000 # Exc(1) +: 27.20000 0.000000000000E+000 # Exc(2) +: 27.20000 -7.632385593844E+001 # Etot +: 27.20000 7.297273896256E-010 # Eadded +: 27.20000 -9.999999999770E+000 # Charge [system] +: 27.20000 -9.067985488775E-007 -8.267601945436E-001 1.342117973407E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + mat_is_same: || A - B || = 5.0793526708119543E-008 +rt_tddft_checkpoint: F not Hermitian vs tolerance 1.00E-08 + mat_is_same: || A - B || = 4.8608382403233420E-008 +rt_tddft_checkpoint: F' not Hermitian vs tolerance 1.00E-08 +: 27.40000 ### WARNING: CHECKS FAILED ### +: 27.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 27.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 27.40000 9.178263009833E+000 # Enuc +: 27.40000 -1.230886908198E+002 # Ecore +: 27.40000 4.686153420655E+001 # Ecoul +: 27.40000 -9.274962335048E+000 # Exc(1) +: 27.40000 0.000000000000E+000 # Exc(2) +: 27.40000 -7.632385593843E+001 # Etot +: 27.40000 7.344738151005E-010 # Eadded +: 27.40000 -9.999999999770E+000 # Charge [system] +: 27.40000 -9.067985485437E-007 -8.267601945131E-001 1.294895842983E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 27.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 27.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 27.60000 9.178263009833E+000 # Enuc +: 27.60000 -1.230886908198E+002 # Ecore +: 27.60000 4.686153420656E+001 # Ecoul +: 27.60000 -9.274962335049E+000 # Exc(1) +: 27.60000 0.000000000000E+000 # Exc(2) +: 27.60000 -7.632385593843E+001 # Etot +: 27.60000 7.392060297207E-010 # Eadded +: 27.60000 -9.999999999770E+000 # Charge [system] +: 27.60000 -9.067985483341E-007 -8.267601944815E-001 1.242749783245E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 27.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 27.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 27.80000 9.178263009833E+000 # Enuc +: 27.80000 -1.230886908198E+002 # Ecore +: 27.80000 4.686153420655E+001 # Ecoul +: 27.80000 -9.274962335051E+000 # Exc(1) +: 27.80000 0.000000000000E+000 # Exc(2) +: 27.80000 -7.632385593842E+001 # Etot +: 27.80000 7.439808769050E-010 # Eadded +: 27.80000 -9.999999999769E+000 # Charge [system] +: 27.80000 -9.067985490413E-007 -8.267601944491E-001 1.185879442297E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 28.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 28.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 28.00000 9.178263009833E+000 # Enuc +: 28.00000 -1.230886908197E+002 # Ecore +: 28.00000 4.686153420654E+001 # Ecoul +: 28.00000 -9.274962335050E+000 # Exc(1) +: 28.00000 0.000000000000E+000 # Exc(2) +: 28.00000 -7.632385593842E+001 # Etot +: 28.00000 7.488267783629E-010 # Eadded +: 28.00000 -9.999999999769E+000 # Charge [system] +: 28.00000 -9.067985491029E-007 -8.267601944149E-001 1.124500521048E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 28.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 28.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 28.20000 9.178263009833E+000 # Enuc +: 28.20000 -1.230886908197E+002 # Ecore +: 28.20000 4.686153420653E+001 # Ecoul +: 28.20000 -9.274962335050E+000 # Exc(1) +: 28.20000 0.000000000000E+000 # Exc(2) +: 28.20000 -7.632385593841E+001 # Etot +: 28.20000 7.535874146924E-010 # Eadded +: 28.20000 -9.999999999769E+000 # Charge [system] +: 28.20000 -9.067985501584E-007 -8.267601943799E-001 1.058846494636E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 28.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 28.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 28.40000 9.178263009833E+000 # Enuc +: 28.40000 -1.230886908197E+002 # Ecore +: 28.40000 4.686153420651E+001 # Ecoul +: 28.40000 -9.274962335049E+000 # Exc(1) +: 28.40000 0.000000000000E+000 # Exc(2) +: 28.40000 -7.632385593841E+001 # Etot +: 28.40000 7.583054184579E-010 # Eadded +: 28.40000 -9.999999999769E+000 # Charge [system] +: 28.40000 -9.067985508541E-007 -8.267601943435E-001 9.891673202982E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 28.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 28.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 28.60000 9.178263009833E+000 # Enuc +: 28.60000 -1.230886908197E+002 # Ecore +: 28.60000 4.686153420649E+001 # Ecoul +: 28.60000 -9.274962335046E+000 # Exc(1) +: 28.60000 0.000000000000E+000 # Exc(2) +: 28.60000 -7.632385593840E+001 # Etot +: 28.60000 7.630518439328E-010 # Eadded +: 28.60000 -9.999999999768E+000 # Charge [system] +: 28.60000 -9.067985513908E-007 -8.267601943056E-001 9.157284900626E-007 # Dipole moment [system] +: 28.60000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 28.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 28.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 28.80000 9.178263009833E+000 # Enuc +: 28.80000 -1.230886908196E+002 # Ecore +: 28.80000 4.686153420646E+001 # Ecoul +: 28.80000 -9.274962335044E+000 # Exc(1) +: 28.80000 0.000000000000E+000 # Exc(2) +: 28.80000 -7.632385593840E+001 # Etot +: 28.80000 7.677414259888E-010 # Eadded +: 28.80000 -9.999999999768E+000 # Charge [system] +: 28.80000 -9.067985525560E-007 -8.267601942672E-001 8.388095340317E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 29.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 29.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 29.00000 9.178263009833E+000 # Enuc +: 29.00000 -1.230886908196E+002 # Ecore +: 29.00000 4.686153420642E+001 # Ecoul +: 29.00000 -9.274962335040E+000 # Exc(1) +: 29.00000 0.000000000000E+000 # Exc(2) +: 29.00000 -7.632385593839E+001 # Etot +: 29.00000 7.725304840278E-010 # Eadded +: 29.00000 -9.999999999768E+000 # Charge [system] +: 29.00000 -9.067985530422E-007 -8.267601942274E-001 7.587034424632E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 29.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 29.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 29.20000 9.178263009833E+000 # Enuc +: 29.20000 -1.230886908196E+002 # Ecore +: 29.20000 4.686153420637E+001 # Ecoul +: 29.20000 -9.274962335035E+000 # Exc(1) +: 29.20000 0.000000000000E+000 # Exc(2) +: 29.20000 -7.632385593839E+001 # Etot +: 29.20000 7.772484877933E-010 # Eadded +: 29.20000 -9.999999999768E+000 # Charge [system] +: 29.20000 -9.067985539508E-007 -8.267601941872E-001 6.757153552567E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 29.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 29.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 29.40000 9.178263009833E+000 # Enuc +: 29.40000 -1.230886908195E+002 # Ecore +: 29.40000 4.686153420632E+001 # Ecoul +: 29.40000 -9.274962335031E+000 # Exc(1) +: 29.40000 0.000000000000E+000 # Exc(2) +: 29.40000 -7.632385593838E+001 # Etot +: 29.40000 7.820233349776E-010 # Eadded +: 29.40000 -9.999999999767E+000 # Charge [system] +: 29.40000 -9.067985547701E-007 -8.267601941469E-001 5.901611878473E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 29.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 29.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 29.60000 9.178263009833E+000 # Enuc +: 29.60000 -1.230886908194E+002 # Ecore +: 29.60000 4.686153420626E+001 # Ecoul +: 29.60000 -9.274962335023E+000 # Exc(1) +: 29.60000 0.000000000000E+000 # Exc(2) +: 29.60000 -7.632385593838E+001 # Etot +: 29.60000 7.867555495977E-010 # Eadded +: 29.60000 -9.999999999767E+000 # Charge [system] +: 29.60000 -9.067985547563E-007 -8.267601941061E-001 5.023667944874E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 29.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 29.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 29.80000 9.178263009833E+000 # Enuc +: 29.80000 -1.230886908194E+002 # Ecore +: 29.80000 4.686153420620E+001 # Ecoul +: 29.80000 -9.274962335017E+000 # Exc(1) +: 29.80000 0.000000000000E+000 # Exc(2) +: 29.80000 -7.632385593837E+001 # Etot +: 29.80000 7.915161859273E-010 # Eadded +: 29.80000 -9.999999999767E+000 # Charge [system] +: 29.80000 -9.067985549984E-007 -8.267601940665E-001 4.126664584758E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 30.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 30.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 30.00000 9.178263009833E+000 # Enuc +: 30.00000 -1.230886908193E+002 # Ecore +: 30.00000 4.686153420614E+001 # Ecoul +: 30.00000 -9.274962335011E+000 # Exc(1) +: 30.00000 0.000000000000E+000 # Exc(2) +: 30.00000 -7.632385593837E+001 # Etot +: 30.00000 7.962910331116E-010 # Eadded +: 30.00000 -9.999999999767E+000 # Charge [system] +: 30.00000 -9.067985541921E-007 -8.267601940276E-001 3.214016093617E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 30.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 30.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 30.20000 9.178263009833E+000 # Enuc +: 30.20000 -1.230886908193E+002 # Ecore +: 30.20000 4.686153420607E+001 # Ecoul +: 30.20000 -9.274962335001E+000 # Exc(1) +: 30.20000 0.000000000000E+000 # Exc(2) +: 30.20000 -7.632385593836E+001 # Etot +: 30.20000 8.010232477318E-010 # Eadded +: 30.20000 -9.999999999767E+000 # Charge [system] +: 30.20000 -9.067985540399E-007 -8.267601939901E-001 2.289197438145E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 30.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 30.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 30.40000 9.178263009833E+000 # Enuc +: 30.40000 -1.230886908192E+002 # Ecore +: 30.40000 4.686153420602E+001 # Ecoul +: 30.40000 -9.274962334996E+000 # Exc(1) +: 30.40000 0.000000000000E+000 # Exc(2) +: 30.40000 -7.632385593836E+001 # Etot +: 30.40000 8.057412514972E-010 # Eadded +: 30.40000 -9.999999999766E+000 # Charge [system] +: 30.40000 -9.067985533357E-007 -8.267601939553E-001 1.355728585077E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 30.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 30.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 30.60000 9.178263009833E+000 # Enuc +: 30.60000 -1.230886908192E+002 # Ecore +: 30.60000 4.686153420595E+001 # Ecoul +: 30.60000 -9.274962334987E+000 # Exc(1) +: 30.60000 0.000000000000E+000 # Exc(2) +: 30.60000 -7.632385593835E+001 # Etot +: 30.60000 8.104592552627E-010 # Eadded +: 30.60000 -9.999999999766E+000 # Charge [system] +: 30.60000 -9.067985524078E-007 -8.267601939226E-001 4.171621180221E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 30.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 30.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 30.80000 9.178263009833E+000 # Enuc +: 30.80000 -1.230886908191E+002 # Ecore +: 30.80000 4.686153420590E+001 # Ecoul +: 30.80000 -9.274962334981E+000 # Exc(1) +: 30.80000 0.000000000000E+000 # Exc(2) +: 30.80000 -7.632385593835E+001 # Etot +: 30.80000 8.152198915923E-010 # Eadded +: 30.80000 -9.999999999766E+000 # Charge [system] +: 30.80000 -9.067985518278E-007 -8.267601938937E-001 -5.229293982704E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 31.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 31.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 31.00000 9.178263009833E+000 # Enuc +: 31.00000 -1.230886908191E+002 # Ecore +: 31.00000 4.686153420585E+001 # Ecoul +: 31.00000 -9.274962334976E+000 # Exc(1) +: 31.00000 0.000000000000E+000 # Exc(2) +: 31.00000 -7.632385593834E+001 # Etot +: 31.00000 8.199663170672E-010 # Eadded +: 31.00000 -9.999999999766E+000 # Charge [system] +: 31.00000 -9.067985500664E-007 -8.267601938687E-001 -1.460968782735E-007 # Dipole moment [system] +: 31.00000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 31.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 31.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 31.20000 9.178263009833E+000 # Enuc +: 31.20000 -1.230886908190E+002 # Ecore +: 31.20000 4.686153420580E+001 # Ecoul +: 31.20000 -9.274962334968E+000 # Exc(1) +: 31.20000 0.000000000000E+000 # Exc(2) +: 31.20000 -7.632385593834E+001 # Etot +: 31.20000 8.246985316873E-010 # Eadded +: 31.20000 -9.999999999765E+000 # Charge [system] +: 31.20000 -9.067985488204E-007 -8.267601938478E-001 -2.393386502377E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 31.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 31.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 31.40000 9.178263009833E+000 # Enuc +: 31.40000 -1.230886908190E+002 # Ecore +: 31.40000 4.686153420578E+001 # Ecoul +: 31.40000 -9.274962334967E+000 # Exc(1) +: 31.40000 0.000000000000E+000 # Exc(2) +: 31.40000 -7.632385593834E+001 # Etot +: 31.40000 8.294449571622E-010 # Eadded +: 31.40000 -9.999999999765E+000 # Charge [system] +: 31.40000 -9.067985473990E-007 -8.267601938325E-001 -3.316634319127E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 31.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 31.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 31.60000 9.178263009833E+000 # Enuc +: 31.60000 -1.230886908190E+002 # Ecore +: 31.60000 4.686153420575E+001 # Ecoul +: 31.60000 -9.274962334961E+000 # Exc(1) +: 31.60000 0.000000000000E+000 # Exc(2) +: 31.60000 -7.632385593833E+001 # Etot +: 31.60000 8.341345392182E-010 # Eadded +: 31.60000 -9.999999999765E+000 # Charge [system] +: 31.60000 -9.067985459084E-007 -8.267601938218E-001 -4.227199811621E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 31.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 31.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 31.80000 9.178263009833E+000 # Enuc +: 31.80000 -1.230886908189E+002 # Ecore +: 31.80000 4.686153420574E+001 # Ecoul +: 31.80000 -9.274962334960E+000 # Exc(1) +: 31.80000 0.000000000000E+000 # Exc(2) +: 31.80000 -7.632385593833E+001 # Etot +: 31.80000 8.388525429837E-010 # Eadded +: 31.80000 -9.999999999765E+000 # Charge [system] +: 31.80000 -9.067985451665E-007 -8.267601938172E-001 -5.121618543904E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 32.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 32.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 32.00000 9.178263009833E+000 # Enuc +: 32.00000 -1.230886908189E+002 # Ecore +: 32.00000 4.686153420574E+001 # Ecoul +: 32.00000 -9.274962334961E+000 # Exc(1) +: 32.00000 0.000000000000E+000 # Exc(2) +: 32.00000 -7.632385593832E+001 # Etot +: 32.00000 8.435989684585E-010 # Eadded +: 32.00000 -9.999999999764E+000 # Charge [system] +: 32.00000 -9.067985437680E-007 -8.267601938186E-001 -5.996487813334E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 32.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 32.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 32.20000 9.178263009833E+000 # Enuc +: 32.20000 -1.230886908189E+002 # Ecore +: 32.20000 4.686153420574E+001 # Ecoul +: 32.20000 -9.274962334958E+000 # Exc(1) +: 32.20000 0.000000000000E+000 # Exc(2) +: 32.20000 -7.632385593832E+001 # Etot +: 32.20000 8.482459179504E-010 # Eadded +: 32.20000 -9.999999999764E+000 # Charge [system] +: 32.20000 -9.067985427367E-007 -8.267601938255E-001 -6.848479972482E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 32.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 32.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 32.40000 9.178263009833E+000 # Enuc +: 32.40000 -1.230886908190E+002 # Ecore +: 32.40000 4.686153420577E+001 # Ecoul +: 32.40000 -9.274962334963E+000 # Exc(1) +: 32.40000 0.000000000000E+000 # Exc(2) +: 32.40000 -7.632385593831E+001 # Etot +: 32.40000 8.529639217159E-010 # Eadded +: 32.40000 -9.999999999764E+000 # Charge [system] +: 32.40000 -9.067985415862E-007 -8.267601938392E-001 -7.674354257837E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 32.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 32.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 32.60000 9.178263009833E+000 # Enuc +: 32.60000 -1.230886908190E+002 # Ecore +: 32.60000 4.686153420580E+001 # Ecoul +: 32.60000 -9.274962334964E+000 # Exc(1) +: 32.60000 0.000000000000E+000 # Exc(2) +: 32.60000 -7.632385593831E+001 # Etot +: 32.60000 8.576535037719E-010 # Eadded +: 32.60000 -9.999999999764E+000 # Charge [system] +: 32.60000 -9.067985402917E-007 -8.267601938584E-001 -8.470969787966E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 32.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 32.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 32.80000 9.178263009833E+000 # Enuc +: 32.80000 -1.230886908190E+002 # Ecore +: 32.80000 4.686153420584E+001 # Ecoul +: 32.80000 -9.274962334969E+000 # Exc(1) +: 32.80000 0.000000000000E+000 # Exc(2) +: 32.80000 -7.632385593830E+001 # Etot +: 32.80000 8.624141401015E-010 # Eadded +: 32.80000 -9.999999999763E+000 # Charge [system] +: 32.80000 -9.067985405880E-007 -8.267601938834E-001 -9.235297441825E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 33.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 33.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 33.00000 9.178263009833E+000 # Enuc +: 33.00000 -1.230886908191E+002 # Ecore +: 33.00000 4.686153420589E+001 # Ecoul +: 33.00000 -9.274962334975E+000 # Exc(1) +: 33.00000 0.000000000000E+000 # Exc(2) +: 33.00000 -7.632385593830E+001 # Etot +: 33.00000 8.671321438669E-010 # Eadded +: 33.00000 -9.999999999763E+000 # Charge [system] +: 33.00000 -9.067985406921E-007 -8.267601939143E-001 -9.964430926977E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 33.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 33.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 33.20000 9.178263009833E+000 # Enuc +: 33.20000 -1.230886908191E+002 # Ecore +: 33.20000 4.686153420594E+001 # Ecoul +: 33.20000 -9.274962334978E+000 # Exc(1) +: 33.20000 0.000000000000E+000 # Exc(2) +: 33.20000 -7.632385593829E+001 # Etot +: 33.20000 8.718785693418E-010 # Eadded +: 33.20000 -9.999999999763E+000 # Charge [system] +: 33.20000 -9.067985409915E-007 -8.267601939496E-001 -1.065559838344E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 33.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 33.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 33.40000 9.178263009833E+000 # Enuc +: 33.40000 -1.230886908191E+002 # Ecore +: 33.40000 4.686153420601E+001 # Ecoul +: 33.40000 -9.274962334986E+000 # Exc(1) +: 33.40000 0.000000000000E+000 # Exc(2) +: 33.40000 -7.632385593829E+001 # Etot +: 33.40000 8.765397296884E-010 # Eadded +: 33.40000 -9.999999999763E+000 # Charge [system] +: 33.40000 -9.067985416185E-007 -8.267601939901E-001 -1.130617263227E-006 # Dipole moment [system] +: 33.40000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 33.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 33.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 33.60000 9.178263009833E+000 # Enuc +: 33.60000 -1.230886908192E+002 # Ecore +: 33.60000 4.686153420607E+001 # Ecoul +: 33.60000 -9.274962334992E+000 # Exc(1) +: 33.60000 0.000000000000E+000 # Exc(2) +: 33.60000 -7.632385593828E+001 # Etot +: 33.60000 8.812151008897E-010 # Eadded +: 33.60000 -9.999999999762E+000 # Charge [system] +: 33.60000 -9.067985418488E-007 -8.267601940343E-001 -1.191368099429E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 33.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 33.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 33.80000 9.178263009833E+000 # Enuc +: 33.80000 -1.230886908192E+002 # Ecore +: 33.80000 4.686153420614E+001 # Ecoul +: 33.80000 -9.274962334999E+000 # Exc(1) +: 33.80000 0.000000000000E+000 # Exc(2) +: 33.80000 -7.632385593828E+001 # Etot +: 33.80000 8.860041589287E-010 # Eadded +: 33.80000 -9.999999999762E+000 # Charge [system] +: 33.80000 -9.067985430589E-007 -8.267601940818E-001 -1.247581506266E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 34.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 34.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 34.00000 9.178263009833E+000 # Enuc +: 34.00000 -1.230886908193E+002 # Ecore +: 34.00000 4.686153420620E+001 # Ecoul +: 34.00000 -9.274962335006E+000 # Exc(1) +: 34.00000 0.000000000000E+000 # Exc(2) +: 34.00000 -7.632385593827E+001 # Etot +: 34.00000 8.907647952583E-010 # Eadded +: 34.00000 -9.999999999762E+000 # Charge [system] +: 34.00000 -9.067985449397E-007 -8.267601941325E-001 -1.299043911730E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 34.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 34.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 34.20000 9.178263009833E+000 # Enuc +: 34.20000 -1.230886908194E+002 # Ecore +: 34.20000 4.686153420627E+001 # Ecoul +: 34.20000 -9.274962335012E+000 # Exc(1) +: 34.20000 0.000000000000E+000 # Exc(2) +: 34.20000 -7.632385593827E+001 # Etot +: 34.20000 8.955254315879E-010 # Eadded +: 34.20000 -9.999999999762E+000 # Charge [system] +: 34.20000 -9.067985460387E-007 -8.267601941847E-001 -1.345559829506E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 34.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 34.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 34.40000 9.178263009833E+000 # Enuc +: 34.40000 -1.230886908194E+002 # Ecore +: 34.40000 4.686153420633E+001 # Ecoul +: 34.40000 -9.274962335018E+000 # Exc(1) +: 34.40000 0.000000000000E+000 # Exc(2) +: 34.40000 -7.632385593826E+001 # Etot +: 34.40000 9.002434353533E-010 # Eadded +: 34.40000 -9.999999999761E+000 # Charge [system] +: 34.40000 -9.067985469115E-007 -8.267601942385E-001 -1.386952620887E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 34.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 34.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 34.60000 9.178263009833E+000 # Enuc +: 34.60000 -1.230886908195E+002 # Ecore +: 34.60000 4.686153420638E+001 # Ecoul +: 34.60000 -9.274962335024E+000 # Exc(1) +: 34.60000 0.000000000000E+000 # Exc(2) +: 34.60000 -7.632385593826E+001 # Etot +: 34.60000 9.049756499735E-010 # Eadded +: 34.60000 -9.999999999761E+000 # Charge [system] +: 34.60000 -9.067985484693E-007 -8.267601942931E-001 -1.423065134537E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 34.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 34.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 34.80000 9.178263009833E+000 # Enuc +: 34.80000 -1.230886908195E+002 # Ecore +: 34.80000 4.686153420643E+001 # Ecoul +: 34.80000 -9.274962335027E+000 # Exc(1) +: 34.80000 0.000000000000E+000 # Exc(2) +: 34.80000 -7.632385593826E+001 # Etot +: 34.80000 9.096794428842E-010 # Eadded +: 34.80000 -9.999999999761E+000 # Charge [system] +: 34.80000 -9.067985493540E-007 -8.267601943472E-001 -1.453760319065E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 35.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 35.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 35.00000 9.178263009833E+000 # Enuc +: 35.00000 -1.230886908195E+002 # Ecore +: 35.00000 4.686153420648E+001 # Ecoul +: 35.00000 -9.274962335031E+000 # Exc(1) +: 35.00000 0.000000000000E+000 # Exc(2) +: 35.00000 -7.632385593825E+001 # Etot +: 35.00000 9.144258683591E-010 # Eadded +: 35.00000 -9.999999999761E+000 # Charge [system] +: 35.00000 -9.067985503906E-007 -8.267601944013E-001 -1.478921750595E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 35.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 35.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 35.20000 9.178263009833E+000 # Enuc +: 35.20000 -1.230886908196E+002 # Ecore +: 35.20000 4.686153420652E+001 # Ecoul +: 35.20000 -9.274962335035E+000 # Exc(1) +: 35.20000 0.000000000000E+000 # Exc(2) +: 35.20000 -7.632385593825E+001 # Etot +: 35.20000 9.191296612698E-010 # Eadded +: 35.20000 -9.999999999760E+000 # Charge [system] +: 35.20000 -9.067985511871E-007 -8.267601944538E-001 -1.498454054195E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 35.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 35.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 35.40000 9.178263009833E+000 # Enuc +: 35.40000 -1.230886908196E+002 # Ecore +: 35.40000 4.686153420654E+001 # Ecoul +: 35.40000 -9.274962335035E+000 # Exc(1) +: 35.40000 0.000000000000E+000 # Exc(2) +: 35.40000 -7.632385593824E+001 # Etot +: 35.40000 9.238902975994E-010 # Eadded +: 35.40000 -9.999999999760E+000 # Charge [system] +: 35.40000 -9.067985515566E-007 -8.267601945045E-001 -1.512283281946E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 35.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 35.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 35.60000 9.178263009833E+000 # Enuc +: 35.60000 -1.230886908196E+002 # Ecore +: 35.60000 4.686153420657E+001 # Ecoul +: 35.60000 -9.274962335039E+000 # Exc(1) +: 35.60000 0.000000000000E+000 # Exc(2) +: 35.60000 -7.632385593824E+001 # Etot +: 35.60000 9.285088253819E-010 # Eadded +: 35.60000 -9.999999999760E+000 # Charge [system] +: 35.60000 -9.067985523100E-007 -8.267601945535E-001 -1.520357194267E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 35.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 35.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 35.80000 9.178263009833E+000 # Enuc +: 35.80000 -1.230886908196E+002 # Ecore +: 35.80000 4.686153420658E+001 # Ecoul +: 35.80000 -9.274962335037E+000 # Exc(1) +: 35.80000 0.000000000000E+000 # Exc(2) +: 35.80000 -7.632385593823E+001 # Etot +: 35.80000 9.332410400020E-010 # Eadded +: 35.80000 -9.999999999760E+000 # Charge [system] +: 35.80000 -9.067985517990E-007 -8.267601945994E-001 -1.522645443826E-006 # Dipole moment [system] +: 35.80000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 36.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 36.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 36.00000 9.178263009833E+000 # Enuc +: 36.00000 -1.230886908196E+002 # Ecore +: 36.00000 4.686153420659E+001 # Ecoul +: 36.00000 -9.274962335037E+000 # Exc(1) +: 36.00000 0.000000000000E+000 # Exc(2) +: 36.00000 -7.632385593823E+001 # Etot +: 36.00000 9.380158871863E-010 # Eadded +: 36.00000 -9.999999999759E+000 # Charge [system] +: 36.00000 -9.067985518092E-007 -8.267601946430E-001 -1.519139706320E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 36.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 36.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 36.20000 9.178263009833E+000 # Enuc +: 36.20000 -1.230886908196E+002 # Ecore +: 36.20000 4.686153420660E+001 # Ecoul +: 36.20000 -9.274962335037E+000 # Exc(1) +: 36.20000 0.000000000000E+000 # Exc(2) +: 36.20000 -7.632385593822E+001 # Etot +: 36.20000 9.427765235159E-010 # Eadded +: 36.20000 -9.999999999759E+000 # Charge [system] +: 36.20000 -9.067985516836E-007 -8.267601946834E-001 -1.509853705067E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 36.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 36.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 36.40000 9.178263009833E+000 # Enuc +: 36.40000 -1.230886908196E+002 # Ecore +: 36.40000 4.686153420660E+001 # Ecoul +: 36.40000 -9.274962335032E+000 # Exc(1) +: 36.40000 0.000000000000E+000 # Exc(2) +: 36.40000 -7.632385593822E+001 # Etot +: 36.40000 9.475229489908E-010 # Eadded +: 36.40000 -9.999999999759E+000 # Charge [system] +: 36.40000 -9.067985517277E-007 -8.267601947203E-001 -1.494823153221E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 36.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 36.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 36.60000 9.178263009833E+000 # Enuc +: 36.60000 -1.230886908196E+002 # Ecore +: 36.60000 4.686153420660E+001 # Ecoul +: 36.60000 -9.274962335034E+000 # Exc(1) +: 36.60000 0.000000000000E+000 # Exc(2) +: 36.60000 -7.632385593821E+001 # Etot +: 36.60000 9.522977961751E-010 # Eadded +: 36.60000 -9.999999999759E+000 # Charge [system] +: 36.60000 -9.067985516115E-007 -8.267601947547E-001 -1.474105626369E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 36.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 36.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 36.80000 9.178263009833E+000 # Enuc +: 36.80000 -1.230886908196E+002 # Ecore +: 36.80000 4.686153420659E+001 # Ecoul +: 36.80000 -9.274962335029E+000 # Exc(1) +: 36.80000 0.000000000000E+000 # Exc(2) +: 36.80000 -7.632385593821E+001 # Etot +: 36.80000 9.569447456670E-010 # Eadded +: 36.80000 -9.999999999758E+000 # Charge [system] +: 36.80000 -9.067985506227E-007 -8.267601947850E-001 -1.447780333057E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 37.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 37.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 37.00000 9.178263009833E+000 # Enuc +: 37.00000 -1.230886908196E+002 # Ecore +: 37.00000 4.686153420659E+001 # Ecoul +: 37.00000 -9.274962335028E+000 # Exc(1) +: 37.00000 0.000000000000E+000 # Exc(2) +: 37.00000 -7.632385593820E+001 # Etot +: 37.00000 9.617195928513E-010 # Eadded +: 37.00000 -9.999999999758E+000 # Charge [system] +: 37.00000 -9.067985502703E-007 -8.267601948125E-001 -1.415947816929E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 37.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 37.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 37.20000 9.178263009833E+000 # Enuc +: 37.20000 -1.230886908196E+002 # Ecore +: 37.20000 4.686153420658E+001 # Ecoul +: 37.20000 -9.274962335027E+000 # Exc(1) +: 37.20000 0.000000000000E+000 # Exc(2) +: 37.20000 -7.632385593820E+001 # Etot +: 37.20000 9.664233857620E-010 # Eadded +: 37.20000 -9.999999999758E+000 # Charge [system] +: 37.20000 -9.067985504194E-007 -8.267601948367E-001 -1.378729574472E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 37.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 37.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 37.40000 9.178263009833E+000 # Enuc +: 37.40000 -1.230886908196E+002 # Ecore +: 37.40000 4.686153420657E+001 # Ecoul +: 37.40000 -9.274962335022E+000 # Exc(1) +: 37.40000 0.000000000000E+000 # Exc(2) +: 37.40000 -7.632385593819E+001 # Etot +: 37.40000 9.711698112369E-010 # Eadded +: 37.40000 -9.999999999758E+000 # Charge [system] +: 37.40000 -9.067985498720E-007 -8.267601948574E-001 -1.336267585062E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 37.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 37.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 37.60000 9.178263009833E+000 # Enuc +: 37.60000 -1.230886908196E+002 # Ecore +: 37.60000 4.686153420657E+001 # Ecoul +: 37.60000 -9.274962335024E+000 # Exc(1) +: 37.60000 0.000000000000E+000 # Exc(2) +: 37.60000 -7.632385593819E+001 # Etot +: 37.60000 9.759162367118E-010 # Eadded +: 37.60000 -9.999999999757E+000 # Charge [system] +: 37.60000 -9.067985494894E-007 -8.267601948756E-001 -1.288723773494E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 37.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 37.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 37.80000 9.178263009833E+000 # Enuc +: 37.80000 -1.230886908196E+002 # Ecore +: 37.80000 4.686153420656E+001 # Ecoul +: 37.80000 -9.274962335020E+000 # Exc(1) +: 37.80000 0.000000000000E+000 # Exc(2) +: 37.80000 -7.632385593818E+001 # Etot +: 37.80000 9.806626621867E-010 # Eadded +: 37.80000 -9.999999999757E+000 # Charge [system] +: 37.80000 -9.067985491623E-007 -8.267601948902E-001 -1.236279392411E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 38.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 38.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 38.00000 9.178263009833E+000 # Enuc +: 38.00000 -1.230886908196E+002 # Ecore +: 38.00000 4.686153420656E+001 # Ecoul +: 38.00000 -9.274962335020E+000 # Exc(1) +: 38.00000 0.000000000000E+000 # Exc(2) +: 38.00000 -7.632385593818E+001 # Etot +: 38.00000 9.854232985163E-010 # Eadded +: 38.00000 -9.999999999757E+000 # Charge [system] +: 38.00000 -9.067985495103E-007 -8.267601949022E-001 -1.179134328502E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 38.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 38.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 38.20000 9.178263009833E+000 # Enuc +: 38.20000 -1.230886908196E+002 # Ecore +: 38.20000 4.686153420657E+001 # Ecoul +: 38.20000 -9.274962335021E+000 # Exc(1) +: 38.20000 0.000000000000E+000 # Exc(2) +: 38.20000 -7.632385593817E+001 # Etot +: 38.20000 9.901839348458E-010 # Eadded +: 38.20000 -9.999999999757E+000 # Charge [system] +: 38.20000 -9.067985497853E-007 -8.267601949115E-001 -1.117506342667E-006 # Dipole moment [system] +: 38.20000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 38.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 38.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 38.40000 9.178263009833E+000 # Enuc +: 38.40000 -1.230886908195E+002 # Ecore +: 38.40000 4.686153420656E+001 # Ecoul +: 38.40000 -9.274962335018E+000 # Exc(1) +: 38.40000 0.000000000000E+000 # Exc(2) +: 38.40000 -7.632385593817E+001 # Etot +: 38.40000 9.949872037396E-010 # Eadded +: 38.40000 -9.999999999756E+000 # Charge [system] +: 38.40000 -9.067985497714E-007 -8.267601949175E-001 -1.051630239122E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 38.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 38.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 38.60000 9.178263009833E+000 # Enuc +: 38.60000 -1.230886908195E+002 # Ecore +: 38.60000 4.686153420657E+001 # Ecoul +: 38.60000 -9.274962335021E+000 # Exc(1) +: 38.60000 0.000000000000E+000 # Exc(2) +: 38.60000 -7.632385593817E+001 # Etot +: 38.60000 9.997194183597E-010 # Eadded +: 38.60000 -9.999999999756E+000 # Charge [system] +: 38.60000 -9.067985513667E-007 -8.267601949214E-001 -9.817569709008E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 38.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 38.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 38.80000 9.178263009833E+000 # Enuc +: 38.80000 -1.230886908195E+002 # Ecore +: 38.80000 4.686153420657E+001 # Ecoul +: 38.80000 -9.274962335020E+000 # Exc(1) +: 38.80000 0.000000000000E+000 # Exc(2) +: 38.80000 -7.632385593816E+001 # Etot +: 38.80000 1.004451632980E-009 # Eadded +: 38.80000 -9.999999999756E+000 # Charge [system] +: 38.80000 -9.067985521351E-007 -8.267601949222E-001 -9.081526851131E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 39.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 39.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 39.00000 9.178263009833E+000 # Enuc +: 39.00000 -1.230886908195E+002 # Ecore +: 39.00000 4.686153420658E+001 # Ecoul +: 39.00000 -9.274962335021E+000 # Exc(1) +: 39.00000 0.000000000000E+000 # Exc(2) +: 39.00000 -7.632385593816E+001 # Etot +: 39.00000 1.009169636745E-009 # Eadded +: 39.00000 -9.999999999756E+000 # Charge [system] +: 39.00000 -9.067985531738E-007 -8.267601949202E-001 -8.310977068941E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 39.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 39.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 39.20000 9.178263009833E+000 # Enuc +: 39.20000 -1.230886908195E+002 # Ecore +: 39.20000 4.686153420658E+001 # Ecoul +: 39.20000 -9.274962335022E+000 # Exc(1) +: 39.20000 0.000000000000E+000 # Exc(2) +: 39.20000 -7.632385593815E+001 # Etot +: 39.20000 1.013887640511E-009 # Eadded +: 39.20000 -9.999999999755E+000 # Charge [system] +: 39.20000 -9.067985549327E-007 -8.267601949158E-001 -7.508854723123E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 39.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 39.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 39.40000 9.178263009833E+000 # Enuc +: 39.40000 -1.230886908195E+002 # Ecore +: 39.40000 4.686153420658E+001 # Ecoul +: 39.40000 -9.274962335021E+000 # Exc(1) +: 39.40000 0.000000000000E+000 # Exc(2) +: 39.40000 -7.632385593815E+001 # Etot +: 39.40000 1.018605644276E-009 # Eadded +: 39.40000 -9.999999999755E+000 # Charge [system] +: 39.40000 -9.067985554708E-007 -8.267601949082E-001 -6.678214129389E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 39.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 39.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 39.60000 9.178263009833E+000 # Enuc +: 39.60000 -1.230886908195E+002 # Ecore +: 39.60000 4.686153420659E+001 # Ecoul +: 39.60000 -9.274962335023E+000 # Exc(1) +: 39.60000 0.000000000000E+000 # Exc(2) +: 39.60000 -7.632385593814E+001 # Etot +: 39.60000 1.023380491461E-009 # Eadded +: 39.60000 -9.999999999755E+000 # Charge [system] +: 39.60000 -9.067985572450E-007 -8.267601948981E-001 -5.822217906669E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 39.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 39.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 39.80000 9.178263009833E+000 # Enuc +: 39.80000 -1.230886908195E+002 # Ecore +: 39.80000 4.686153420658E+001 # Ecoul +: 39.80000 -9.274962335023E+000 # Exc(1) +: 39.80000 0.000000000000E+000 # Exc(2) +: 39.80000 -7.632385593814E+001 # Etot +: 39.80000 1.028084284371E-009 # Eadded +: 39.80000 -9.999999999755E+000 # Charge [system] +: 39.80000 -9.067985593710E-007 -8.267601948853E-001 -4.944124932766E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 40.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 40.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 40.00000 9.178263009833E+000 # Enuc +: 40.00000 -1.230886908195E+002 # Ecore +: 40.00000 4.686153420658E+001 # Ecoul +: 40.00000 -9.274962335022E+000 # Exc(1) +: 40.00000 0.000000000000E+000 # Exc(2) +: 40.00000 -7.632385593813E+001 # Etot +: 40.00000 1.032802288137E-009 # Eadded +: 40.00000 -9.999999999754E+000 # Charge [system] +: 40.00000 -9.067985609351E-007 -8.267601948693E-001 -4.047277967826E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 40.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 40.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 40.20000 9.178263009833E+000 # Enuc +: 40.20000 -1.230886908195E+002 # Ecore +: 40.20000 4.686153420657E+001 # Ecoul +: 40.20000 -9.274962335022E+000 # Exc(1) +: 40.20000 0.000000000000E+000 # Exc(2) +: 40.20000 -7.632385593813E+001 # Etot +: 40.20000 1.037562924466E-009 # Eadded +: 40.20000 -9.999999999754E+000 # Charge [system] +: 40.20000 -9.067985629132E-007 -8.267601948509E-001 -3.135090894443E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 40.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 40.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 40.40000 9.178263009833E+000 # Enuc +: 40.40000 -1.230886908195E+002 # Ecore +: 40.40000 4.686153420655E+001 # Ecoul +: 40.40000 -9.274962335021E+000 # Exc(1) +: 40.40000 0.000000000000E+000 # Exc(2) +: 40.40000 -7.632385593812E+001 # Etot +: 40.40000 1.042266717377E-009 # Eadded +: 40.40000 -9.999999999754E+000 # Charge [system] +: 40.40000 -9.067985642782E-007 -8.267601948295E-001 -2.211035734771E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 40.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 40.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 40.60000 9.178263009833E+000 # Enuc +: 40.60000 -1.230886908195E+002 # Ecore +: 40.60000 4.686153420653E+001 # Ecoul +: 40.60000 -9.274962335017E+000 # Exc(1) +: 40.60000 0.000000000000E+000 # Exc(2) +: 40.60000 -7.632385593812E+001 # Etot +: 40.60000 1.047041564561E-009 # Eadded +: 40.60000 -9.999999999754E+000 # Charge [system] +: 40.60000 -9.067985655615E-007 -8.267601948054E-001 -1.278629446977E-007 # Dipole moment [system] +: 40.60000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 40.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 40.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 40.80000 9.178263009833E+000 # Enuc +: 40.80000 -1.230886908194E+002 # Ecore +: 40.80000 4.686153420651E+001 # Ecoul +: 40.80000 -9.274962335017E+000 # Exc(1) +: 40.80000 0.000000000000E+000 # Exc(2) +: 40.80000 -7.632385593811E+001 # Etot +: 40.80000 1.051759568327E-009 # Eadded +: 40.80000 -9.999999999753E+000 # Charge [system] +: 40.80000 -9.067985668906E-007 -8.267601947791E-001 -3.414205139740E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 41.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 41.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 41.00000 9.178263009833E+000 # Enuc +: 41.00000 -1.230886908194E+002 # Ecore +: 41.00000 4.686153420648E+001 # Ecoul +: 41.00000 -9.274962335012E+000 # Exc(1) +: 41.00000 0.000000000000E+000 # Exc(2) +: 41.00000 -7.632385593811E+001 # Etot +: 41.00000 1.056534415511E-009 # Eadded +: 41.00000 -9.999999999753E+000 # Charge [system] +: 41.00000 -9.067985669218E-007 -8.267601947497E-001 5.970245348005E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 41.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 41.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 41.20000 9.178263009833E+000 # Enuc +: 41.20000 -1.230886908194E+002 # Ecore +: 41.20000 4.686153420644E+001 # Ecoul +: 41.20000 -9.274962335009E+000 # Exc(1) +: 41.20000 0.000000000000E+000 # Exc(2) +: 41.20000 -7.632385593810E+001 # Etot +: 41.20000 1.061238208422E-009 # Eadded +: 41.20000 -9.999999999753E+000 # Charge [system] +: 41.20000 -9.067985677133E-007 -8.267601947187E-001 1.533134711771E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 41.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 41.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 41.40000 9.178263009833E+000 # Enuc +: 41.40000 -1.230886908193E+002 # Ecore +: 41.40000 4.686153420641E+001 # Ecoul +: 41.40000 -9.274962335006E+000 # Exc(1) +: 41.40000 0.000000000000E+000 # Exc(2) +: 41.40000 -7.632385593810E+001 # Etot +: 41.40000 1.066041477316E-009 # Eadded +: 41.40000 -9.999999999753E+000 # Charge [system] +: 41.40000 -9.067985672830E-007 -8.267601946855E-001 2.463348164422E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 41.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 41.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 41.60000 9.178263009833E+000 # Enuc +: 41.60000 -1.230886908193E+002 # Ecore +: 41.60000 4.686153420636E+001 # Ecoul +: 41.60000 -9.274962334998E+000 # Exc(1) +: 41.60000 0.000000000000E+000 # Exc(2) +: 41.60000 -7.632385593809E+001 # Etot +: 41.60000 1.070745270226E-009 # Eadded +: 41.60000 -9.999999999752E+000 # Charge [system] +: 41.60000 -9.067985662263E-007 -8.267601946504E-001 3.384125705538E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 41.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 41.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 41.80000 9.178263009833E+000 # Enuc +: 41.80000 -1.230886908192E+002 # Ecore +: 41.80000 4.686153420632E+001 # Ecoul +: 41.80000 -9.274962334996E+000 # Exc(1) +: 41.80000 0.000000000000E+000 # Exc(2) +: 41.80000 -7.632385593809E+001 # Etot +: 41.80000 1.075534328265E-009 # Eadded +: 41.80000 -9.999999999752E+000 # Charge [system] +: 41.80000 -9.067985651361E-007 -8.267601946146E-001 4.291964298189E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 42.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 42.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 42.00000 9.178263009833E+000 # Enuc +: 42.00000 -1.230886908192E+002 # Ecore +: 42.00000 4.686153420627E+001 # Ecoul +: 42.00000 -9.274962334989E+000 # Exc(1) +: 42.00000 0.000000000000E+000 # Exc(2) +: 42.00000 -7.632385593808E+001 # Etot +: 42.00000 1.080266542886E-009 # Eadded +: 42.00000 -9.999999999752E+000 # Charge [system] +: 42.00000 -9.067985633387E-007 -8.267601945771E-001 5.183410375268E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 42.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 42.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 42.20000 9.178263009833E+000 # Enuc +: 42.20000 -1.230886908192E+002 # Ecore +: 42.20000 4.686153420623E+001 # Ecoul +: 42.20000 -9.274962334984E+000 # Exc(1) +: 42.20000 0.000000000000E+000 # Exc(2) +: 42.20000 -7.632385593808E+001 # Etot +: 42.20000 1.084970335796E-009 # Eadded +: 42.20000 -9.999999999752E+000 # Charge [system] +: 42.20000 -9.067985618657E-007 -8.267601945394E-001 6.055072974460E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 42.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 42.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 42.40000 9.178263009833E+000 # Enuc +: 42.40000 -1.230886908191E+002 # Ecore +: 42.40000 4.686153420619E+001 # Ecoul +: 42.40000 -9.274962334980E+000 # Exc(1) +: 42.40000 0.000000000000E+000 # Exc(2) +: 42.40000 -7.632385593808E+001 # Etot +: 42.40000 1.089745182981E-009 # Eadded +: 42.40000 -9.999999999751E+000 # Charge [system] +: 42.40000 -9.067985596490E-007 -8.267601945015E-001 6.903636650124E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 42.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 42.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 42.60000 9.178263009833E+000 # Enuc +: 42.60000 -1.230886908191E+002 # Ecore +: 42.60000 4.686153420613E+001 # Ecoul +: 42.60000 -9.274962334972E+000 # Exc(1) +: 42.60000 0.000000000000E+000 # Exc(2) +: 42.60000 -7.632385593807E+001 # Etot +: 42.60000 1.094363710763E-009 # Eadded +: 42.60000 -9.999999999751E+000 # Charge [system] +: 42.60000 -9.067985570887E-007 -8.267601944633E-001 7.725874068404E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 42.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 42.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 42.80000 9.178263009833E+000 # Enuc +: 42.80000 -1.230886908190E+002 # Ecore +: 42.80000 4.686153420611E+001 # Ecoul +: 42.80000 -9.274962334971E+000 # Exc(1) +: 42.80000 0.000000000000E+000 # Exc(2) +: 42.80000 -7.632385593807E+001 # Etot +: 42.80000 1.099124347093E-009 # Eadded +: 42.80000 -9.999999999751E+000 # Charge [system] +: 42.80000 -9.067985541801E-007 -8.267601944265E-001 8.518658283589E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 43.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 43.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 43.00000 9.178263009833E+000 # Enuc +: 43.00000 -1.230886908190E+002 # Ecore +: 43.00000 4.686153420606E+001 # Ecoul +: 43.00000 -9.274962334965E+000 # Exc(1) +: 43.00000 0.000000000000E+000 # Exc(2) +: 43.00000 -7.632385593806E+001 # Etot +: 43.00000 1.103913405132E-009 # Eadded +: 43.00000 -9.999999999751E+000 # Charge [system] +: 43.00000 -9.067985520110E-007 -8.267601943899E-001 9.278974633829E-007 # Dipole moment [system] +: 43.00000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 43.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 43.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 43.20000 9.178263009833E+000 # Enuc +: 43.20000 -1.230886908190E+002 # Ecore +: 43.20000 4.686153420604E+001 # Ecoul +: 43.20000 -9.274962334962E+000 # Exc(1) +: 43.20000 0.000000000000E+000 # Exc(2) +: 43.20000 -7.632385593806E+001 # Etot +: 43.20000 1.108645619752E-009 # Eadded +: 43.20000 -9.999999999750E+000 # Charge [system] +: 43.20000 -9.067985492293E-007 -8.267601943549E-001 1.000393220247E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 43.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 43.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 43.40000 9.178263009833E+000 # Enuc +: 43.40000 -1.230886908189E+002 # Ecore +: 43.40000 4.686153420602E+001 # Ecoul +: 43.40000 -9.274962334961E+000 # Exc(1) +: 43.40000 0.000000000000E+000 # Exc(2) +: 43.40000 -7.632385593805E+001 # Etot +: 43.40000 1.113349412663E-009 # Eadded +: 43.40000 -9.999999999750E+000 # Charge [system] +: 43.40000 -9.067985466604E-007 -8.267601943217E-001 1.069077481802E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 43.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 43.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 43.60000 9.178263009833E+000 # Enuc +: 43.60000 -1.230886908189E+002 # Ecore +: 43.60000 4.686153420599E+001 # Ecoul +: 43.60000 -9.274962334956E+000 # Exc(1) +: 43.60000 0.000000000000E+000 # Exc(2) +: 43.60000 -7.632385593805E+001 # Etot +: 43.60000 1.118067416428E-009 # Eadded +: 43.60000 -9.999999999750E+000 # Charge [system] +: 43.60000 -9.067985441876E-007 -8.267601942897E-001 1.133689152547E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 43.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 43.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 43.80000 9.178263009833E+000 # Enuc +: 43.80000 -1.230886908189E+002 # Ecore +: 43.80000 4.686153420599E+001 # Ecoul +: 43.80000 -9.274962334958E+000 # Exc(1) +: 43.80000 0.000000000000E+000 # Exc(2) +: 43.80000 -7.632385593804E+001 # Etot +: 43.80000 1.122799631048E-009 # Eadded +: 43.80000 -9.999999999750E+000 # Charge [system] +: 43.80000 -9.067985421719E-007 -8.267601942605E-001 1.193982650452E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 44.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 44.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 44.00000 9.178263009833E+000 # Enuc +: 44.00000 -1.230886908189E+002 # Ecore +: 44.00000 4.686153420598E+001 # Ecoul +: 44.00000 -9.274962334955E+000 # Exc(1) +: 44.00000 0.000000000000E+000 # Exc(2) +: 44.00000 -7.632385593804E+001 # Etot +: 44.00000 1.127503423959E-009 # Eadded +: 44.00000 -9.999999999749E+000 # Charge [system] +: 44.00000 -9.067985403982E-007 -8.267601942330E-001 1.249728840500E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 44.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 44.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 44.20000 9.178263009833E+000 # Enuc +: 44.20000 -1.230886908189E+002 # Ecore +: 44.20000 4.686153420598E+001 # Ecoul +: 44.20000 -9.274962334956E+000 # Exc(1) +: 44.20000 0.000000000000E+000 # Exc(2) +: 44.20000 -7.632385593803E+001 # Etot +: 44.20000 1.132306692853E-009 # Eadded +: 44.20000 -9.999999999749E+000 # Charge [system] +: 44.20000 -9.067985387720E-007 -8.267601942078E-001 1.300715907632E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 44.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 44.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 44.40000 9.178263009833E+000 # Enuc +: 44.40000 -1.230886908189E+002 # Ecore +: 44.40000 4.686153420599E+001 # Ecoul +: 44.40000 -9.274962334958E+000 # Exc(1) +: 44.40000 0.000000000000E+000 # Exc(2) +: 44.40000 -7.632385593803E+001 # Etot +: 44.40000 1.137038907473E-009 # Eadded +: 44.40000 -9.999999999749E+000 # Charge [system] +: 44.40000 -9.067985384127E-007 -8.267601941852E-001 1.346750159596E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 44.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 44.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 44.60000 9.178263009833E+000 # Enuc +: 44.60000 -1.230886908189E+002 # Ecore +: 44.60000 4.686153420599E+001 # Ecoul +: 44.60000 -9.274962334958E+000 # Exc(1) +: 44.60000 0.000000000000E+000 # Exc(2) +: 44.60000 -7.632385593802E+001 # Etot +: 44.60000 1.141728489529E-009 # Eadded +: 44.60000 -9.999999999749E+000 # Charge [system] +: 44.60000 -9.067985377017E-007 -8.267601941644E-001 1.387656762391E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 44.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 44.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 44.80000 9.178263009833E+000 # Enuc +: 44.80000 -1.230886908189E+002 # Ecore +: 44.80000 4.686153420601E+001 # Ecoul +: 44.80000 -9.274962334961E+000 # Exc(1) +: 44.80000 0.000000000000E+000 # Exc(2) +: 44.80000 -7.632385593802E+001 # Etot +: 44.80000 1.146531758422E-009 # Eadded +: 44.80000 -9.999999999748E+000 # Charge [system] +: 44.80000 -9.067985372007E-007 -8.267601941461E-001 1.423280406348E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 45.00000 ### Estimated time remaining: 44 second(s) ### +: 45.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 45.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 45.00000 9.178263009833E+000 # Enuc +: 45.00000 -1.230886908189E+002 # Ecore +: 45.00000 4.686153420602E+001 # Ecoul +: 45.00000 -9.274962334963E+000 # Exc(1) +: 45.00000 0.000000000000E+000 # Exc(2) +: 45.00000 -7.632385593801E+001 # Etot +: 45.00000 1.151278183897E-009 # Eadded +: 45.00000 -9.999999999748E+000 # Charge [system] +: 45.00000 -9.067985380322E-007 -8.267601941298E-001 1.453485894774E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 45.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 45.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 45.20000 9.178263009833E+000 # Enuc +: 45.20000 -1.230886908189E+002 # Ecore +: 45.20000 4.686153420604E+001 # Ecoul +: 45.20000 -9.274962334965E+000 # Exc(1) +: 45.20000 0.000000000000E+000 # Exc(2) +: 45.20000 -7.632385593801E+001 # Etot +: 45.20000 1.155996187663E-009 # Eadded +: 45.20000 -9.999999999748E+000 # Charge [system] +: 45.20000 -9.067985378555E-007 -8.267601941150E-001 1.478158655397E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 45.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 45.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 45.40000 9.178263009833E+000 # Enuc +: 45.40000 -1.230886908189E+002 # Ecore +: 45.40000 4.686153420606E+001 # Ecoul +: 45.40000 -9.274962334968E+000 # Exc(1) +: 45.40000 0.000000000000E+000 # Exc(2) +: 45.40000 -7.632385593800E+001 # Etot +: 45.40000 1.160628926300E-009 # Eadded +: 45.40000 -9.999999999748E+000 # Charge [system] +: 45.40000 -9.067985388766E-007 -8.267601941024E-001 1.497205176280E-006 # Dipole moment [system] +: 45.40000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 45.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 45.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 45.60000 9.178263009833E+000 # Enuc +: 45.60000 -1.230886908189E+002 # Ecore +: 45.60000 4.686153420607E+001 # Ecoul +: 45.60000 -9.274962334970E+000 # Exc(1) +: 45.60000 0.000000000000E+000 # Exc(2) +: 45.60000 -7.632385593800E+001 # Etot +: 45.60000 1.165417984339E-009 # Eadded +: 45.60000 -9.999999999748E+000 # Charge [system] +: 45.60000 -9.067985402573E-007 -8.267601940907E-001 1.510553361790E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 45.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 45.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 45.80000 9.178263009833E+000 # Enuc +: 45.80000 -1.230886908189E+002 # Ecore +: 45.80000 4.686153420608E+001 # Ecoul +: 45.80000 -9.274962334971E+000 # Exc(1) +: 45.80000 0.000000000000E+000 # Exc(2) +: 45.80000 -7.632385593799E+001 # Etot +: 45.80000 1.170135988104E-009 # Eadded +: 45.80000 -9.999999999747E+000 # Charge [system] +: 45.80000 -9.067985411098E-007 -8.267601940804E-001 1.518152803688E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 46.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 46.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 46.00000 9.178263009833E+000 # Enuc +: 46.00000 -1.230886908189E+002 # Ecore +: 46.00000 4.686153420609E+001 # Ecoul +: 46.00000 -9.274962334973E+000 # Exc(1) +: 46.00000 0.000000000000E+000 # Exc(2) +: 46.00000 -7.632385593799E+001 # Etot +: 46.00000 1.174882413579E-009 # Eadded +: 46.00000 -9.999999999747E+000 # Charge [system] +: 46.00000 -9.067985426897E-007 -8.267601940714E-001 1.519974971021E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 46.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 46.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 46.20000 9.178263009833E+000 # Enuc +: 46.20000 -1.230886908189E+002 # Ecore +: 46.20000 4.686153420609E+001 # Ecoul +: 46.20000 -9.274962334973E+000 # Exc(1) +: 46.20000 0.000000000000E+000 # Exc(2) +: 46.20000 -7.632385593799E+001 # Etot +: 46.20000 1.179571995635E-009 # Eadded +: 46.20000 -9.999999999747E+000 # Charge [system] +: 46.20000 -9.067985434326E-007 -8.267601940627E-001 1.516013319037E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 46.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 46.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 46.40000 9.178263009833E+000 # Enuc +: 46.40000 -1.230886908189E+002 # Ecore +: 46.40000 4.686153420609E+001 # Ecoul +: 46.40000 -9.274962334973E+000 # Exc(1) +: 46.40000 0.000000000000E+000 # Exc(2) +: 46.40000 -7.632385593798E+001 # Etot +: 46.40000 1.184289999401E-009 # Eadded +: 46.40000 -9.999999999747E+000 # Charge [system] +: 46.40000 -9.067985448613E-007 -8.267601940553E-001 1.506283310600E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 46.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 46.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 46.60000 9.178263009833E+000 # Enuc +: 46.60000 -1.230886908189E+002 # Ecore +: 46.60000 4.686153420608E+001 # Ecoul +: 46.60000 -9.274962334973E+000 # Exc(1) +: 46.60000 0.000000000000E+000 # Exc(2) +: 46.60000 -7.632385593798E+001 # Etot +: 46.60000 1.188951159747E-009 # Eadded +: 46.60000 -9.999999999746E+000 # Charge [system] +: 46.60000 -9.067985455778E-007 -8.267601940481E-001 1.490822357411E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 46.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 46.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 46.80000 9.178263009833E+000 # Enuc +: 46.80000 -1.230886908189E+002 # Ecore +: 46.80000 4.686153420606E+001 # Ecoul +: 46.80000 -9.274962334969E+000 # Exc(1) +: 46.80000 0.000000000000E+000 # Exc(2) +: 46.80000 -7.632385593797E+001 # Etot +: 46.80000 1.193726006932E-009 # Eadded +: 46.80000 -9.999999999746E+000 # Charge [system] +: 46.80000 -9.067985461636E-007 -8.267601940413E-001 1.469689676590E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 47.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 47.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 47.00000 9.178263009833E+000 # Enuc +: 47.00000 -1.230886908189E+002 # Ecore +: 47.00000 4.686153420605E+001 # Ecoul +: 47.00000 -9.274962334970E+000 # Exc(1) +: 47.00000 0.000000000000E+000 # Exc(2) +: 47.00000 -7.632385593797E+001 # Etot +: 47.00000 1.198500854116E-009 # Eadded +: 47.00000 -9.999999999746E+000 # Charge [system] +: 47.00000 -9.067985470352E-007 -8.267601940357E-001 1.442966060438E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 47.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 47.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 47.20000 9.178263009833E+000 # Enuc +: 47.20000 -1.230886908189E+002 # Ecore +: 47.20000 4.686153420602E+001 # Ecoul +: 47.20000 -9.274962334965E+000 # Exc(1) +: 47.20000 0.000000000000E+000 # Exc(2) +: 47.20000 -7.632385593796E+001 # Etot +: 47.20000 1.203190436172E-009 # Eadded +: 47.20000 -9.999999999746E+000 # Charge [system] +: 47.20000 -9.067985470267E-007 -8.267601940299E-001 1.410753572687E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 47.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 47.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 47.40000 9.178263009833E+000 # Enuc +: 47.40000 -1.230886908188E+002 # Ecore +: 47.40000 4.686153420599E+001 # Ecoul +: 47.40000 -9.274962334962E+000 # Exc(1) +: 47.40000 0.000000000000E+000 # Exc(2) +: 47.40000 -7.632385593796E+001 # Etot +: 47.40000 1.207880018228E-009 # Eadded +: 47.40000 -9.999999999745E+000 # Charge [system] +: 47.40000 -9.067985469541E-007 -8.267601940254E-001 1.373175155479E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 47.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 47.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 47.60000 9.178263009833E+000 # Enuc +: 47.60000 -1.230886908188E+002 # Ecore +: 47.60000 4.686153420597E+001 # Ecoul +: 47.60000 -9.274962334959E+000 # Exc(1) +: 47.60000 0.000000000000E+000 # Exc(2) +: 47.60000 -7.632385593795E+001 # Etot +: 47.60000 1.212626443703E-009 # Eadded +: 47.60000 -9.999999999745E+000 # Charge [system] +: 47.60000 -9.067985467162E-007 -8.267601940216E-001 1.330374158977E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 47.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 47.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 47.80000 9.178263009833E+000 # Enuc +: 47.80000 -1.230886908188E+002 # Ecore +: 47.80000 4.686153420593E+001 # Ecoul +: 47.80000 -9.274962334951E+000 # Exc(1) +: 47.80000 0.000000000000E+000 # Exc(2) +: 47.80000 -7.632385593795E+001 # Etot +: 47.80000 1.217372869178E-009 # Eadded +: 47.80000 -9.999999999745E+000 # Charge [system] +: 47.80000 -9.067985459747E-007 -8.267601940186E-001 1.282513797888E-006 # Dipole moment [system] +: 47.80000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 48.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 48.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 48.00000 9.178263009833E+000 # Enuc +: 48.00000 -1.230886908187E+002 # Ecore +: 48.00000 4.686153420590E+001 # Ecoul +: 48.00000 -9.274962334950E+000 # Exc(1) +: 48.00000 0.000000000000E+000 # Exc(2) +: 48.00000 -7.632385593794E+001 # Etot +: 48.00000 1.222161927217E-009 # Eadded +: 48.00000 -9.999999999745E+000 # Charge [system] +: 48.00000 -9.067985455087E-007 -8.267601940177E-001 1.229776526782E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 48.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 48.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 48.20000 9.178263009833E+000 # Enuc +: 48.20000 -1.230886908187E+002 # Ecore +: 48.20000 4.686153420586E+001 # Ecoul +: 48.20000 -9.274962334943E+000 # Exc(1) +: 48.20000 0.000000000000E+000 # Exc(2) +: 48.20000 -7.632385593794E+001 # Etot +: 48.20000 1.226808876709E-009 # Eadded +: 48.20000 -9.999999999744E+000 # Charge [system] +: 48.20000 -9.067985446220E-007 -8.267601940178E-001 1.172363345738E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 48.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 48.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 48.40000 9.178263009833E+000 # Enuc +: 48.40000 -1.230886908187E+002 # Ecore +: 48.40000 4.686153420583E+001 # Ecoul +: 48.40000 -9.274962334939E+000 # Exc(1) +: 48.40000 0.000000000000E+000 # Exc(2) +: 48.40000 -7.632385593793E+001 # Etot +: 48.40000 1.231612145602E-009 # Eadded +: 48.40000 -9.999999999744E+000 # Charge [system] +: 48.40000 -9.067985437047E-007 -8.267601940202E-001 1.110493033833E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 48.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 48.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 48.60000 9.178263009833E+000 # Enuc +: 48.60000 -1.230886908186E+002 # Ecore +: 48.60000 4.686153420580E+001 # Ecoul +: 48.60000 -9.274962334936E+000 # Exc(1) +: 48.60000 0.000000000000E+000 # Exc(2) +: 48.60000 -7.632385593793E+001 # Etot +: 48.60000 1.236273305949E-009 # Eadded +: 48.60000 -9.999999999744E+000 # Charge [system] +: 48.60000 -9.067985429813E-007 -8.267601940250E-001 1.044401314301E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 48.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 48.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 48.80000 9.178263009833E+000 # Enuc +: 48.80000 -1.230886908186E+002 # Ecore +: 48.80000 4.686153420577E+001 # Ecoul +: 48.80000 -9.274962334929E+000 # Exc(1) +: 48.80000 0.000000000000E+000 # Exc(2) +: 48.80000 -7.632385593792E+001 # Etot +: 48.80000 1.240991309714E-009 # Eadded +: 48.80000 -9.999999999744E+000 # Charge [system] +: 48.80000 -9.067985421097E-007 -8.267601940319E-001 9.743399584961E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 49.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 49.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 49.00000 9.178263009833E+000 # Enuc +: 49.00000 -1.230886908186E+002 # Ecore +: 49.00000 4.686153420576E+001 # Ecoul +: 49.00000 -9.274962334929E+000 # Exc(1) +: 49.00000 0.000000000000E+000 # Exc(2) +: 49.00000 -7.632385593792E+001 # Etot +: 49.00000 1.245751946044E-009 # Eadded +: 49.00000 -9.999999999743E+000 # Charge [system] +: 49.00000 -9.067985419091E-007 -8.267601940424E-001 9.005758259237E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 49.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 49.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 49.20000 9.178263009833E+000 # Enuc +: 49.20000 -1.230886908186E+002 # Ecore +: 49.20000 4.686153420574E+001 # Ecoul +: 49.20000 -9.274962334924E+000 # Exc(1) +: 49.20000 0.000000000000E+000 # Exc(2) +: 49.20000 -7.632385593791E+001 # Etot +: 49.20000 1.250469949809E-009 # Eadded +: 49.20000 -9.999999999743E+000 # Charge [system] +: 49.20000 -9.067985418000E-007 -8.267601940556E-001 8.233898476082E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 49.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 49.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 49.40000 9.178263009833E+000 # Enuc +: 49.40000 -1.230886908186E+002 # Ecore +: 49.40000 4.686153420574E+001 # Ecoul +: 49.40000 -9.274962334923E+000 # Exc(1) +: 49.40000 0.000000000000E+000 # Exc(2) +: 49.40000 -7.632385593791E+001 # Etot +: 49.40000 1.255187953575E-009 # Eadded +: 49.40000 -9.999999999743E+000 # Charge [system] +: 49.40000 -9.067985417285E-007 -8.267601940722E-001 7.430759558554E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 49.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 49.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 49.60000 9.178263009833E+000 # Enuc +: 49.60000 -1.230886908186E+002 # Ecore +: 49.60000 4.686153420574E+001 # Ecoul +: 49.60000 -9.274962334923E+000 # Exc(1) +: 49.60000 0.000000000000E+000 # Exc(2) +: 49.60000 -7.632385593790E+001 # Etot +: 49.60000 1.259920168195E-009 # Eadded +: 49.60000 -9.999999999743E+000 # Charge [system] +: 49.60000 -9.067985421388E-007 -8.267601940927E-001 6.599399648001E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 49.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 49.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 49.80000 9.178263009833E+000 # Enuc +: 49.80000 -1.230886908186E+002 # Ecore +: 49.80000 4.686153420575E+001 # Ecoul +: 49.80000 -9.274962334921E+000 # Exc(1) +: 49.80000 0.000000000000E+000 # Exc(2) +: 49.80000 -7.632385593790E+001 # Etot +: 49.80000 1.264666593670E-009 # Eadded +: 49.80000 -9.999999999742E+000 # Charge [system] +: 49.80000 -9.067985423326E-007 -8.267601941162E-001 5.742984080117E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 50.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 50.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 50.00000 9.178263009833E+000 # Enuc +: 50.00000 -1.230886908186E+002 # Ecore +: 50.00000 4.686153420577E+001 # Ecoul +: 50.00000 -9.274962334925E+000 # Exc(1) +: 50.00000 0.000000000000E+000 # Exc(2) +: 50.00000 -7.632385593790E+001 # Etot +: 50.00000 1.269398808290E-009 # Eadded +: 50.00000 -9.999999999742E+000 # Charge [system] +: 50.00000 -9.067985434118E-007 -8.267601941439E-001 4.864773310037E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 50.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 50.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 50.20000 9.178263009833E+000 # Enuc +: 50.20000 -1.230886908186E+002 # Ecore +: 50.20000 4.686153420579E+001 # Ecoul +: 50.20000 -9.274962334925E+000 # Exc(1) +: 50.20000 0.000000000000E+000 # Exc(2) +: 50.20000 -7.632385593789E+001 # Etot +: 50.20000 1.274088390346E-009 # Eadded +: 50.20000 -9.999999999742E+000 # Charge [system] +: 50.20000 -9.067985452196E-007 -8.267601941748E-001 3.968110497797E-007 # Dipole moment [system] +: 50.20000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 50.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 50.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 50.40000 9.178263009833E+000 # Enuc +: 50.40000 -1.230886908186E+002 # Ecore +: 50.40000 4.686153420583E+001 # Ecoul +: 50.40000 -9.274962334928E+000 # Exc(1) +: 50.40000 0.000000000000E+000 # Exc(2) +: 50.40000 -7.632385593789E+001 # Etot +: 50.40000 1.278792183257E-009 # Eadded +: 50.40000 -9.999999999742E+000 # Charge [system] +: 50.40000 -9.067985468883E-007 -8.267601942090E-001 3.056408801851E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 50.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 50.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 50.60000 9.178263009833E+000 # Enuc +: 50.60000 -1.230886908187E+002 # Ecore +: 50.60000 4.686153420587E+001 # Ecoul +: 50.60000 -9.274962334933E+000 # Exc(1) +: 50.60000 0.000000000000E+000 # Exc(2) +: 50.60000 -7.632385593788E+001 # Etot +: 50.60000 1.283595452151E-009 # Eadded +: 50.60000 -9.999999999741E+000 # Charge [system] +: 50.60000 -9.067985497104E-007 -8.267601942468E-001 2.133138373091E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 50.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 50.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 50.80000 9.178263009833E+000 # Enuc +: 50.80000 -1.230886908187E+002 # Ecore +: 50.80000 4.686153420591E+001 # Ecoul +: 50.80000 -9.274962334936E+000 # Exc(1) +: 50.80000 0.000000000000E+000 # Exc(2) +: 50.80000 -7.632385593788E+001 # Etot +: 50.80000 1.288256612497E-009 # Eadded +: 50.80000 -9.999999999741E+000 # Charge [system] +: 50.80000 -9.067985524771E-007 -8.267601942870E-001 1.201813151073E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 51.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 51.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 51.00000 9.178263009833E+000 # Enuc +: 51.00000 -1.230886908187E+002 # Ecore +: 51.00000 4.686153420596E+001 # Ecoul +: 51.00000 -9.274962334941E+000 # Exc(1) +: 51.00000 0.000000000000E+000 # Exc(2) +: 51.00000 -7.632385593787E+001 # Etot +: 51.00000 1.293045670536E-009 # Eadded +: 51.00000 -9.999999999741E+000 # Charge [system] +: 51.00000 -9.067985551446E-007 -8.267601943300E-001 2.659774869024E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 51.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 51.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 51.20000 9.178263009833E+000 # Enuc +: 51.20000 -1.230886908188E+002 # Ecore +: 51.20000 4.686153420602E+001 # Ecoul +: 51.20000 -9.274962334947E+000 # Exc(1) +: 51.20000 0.000000000000E+000 # Exc(2) +: 51.20000 -7.632385593787E+001 # Etot +: 51.20000 1.297792096011E-009 # Eadded +: 51.20000 -9.999999999741E+000 # Charge [system] +: 51.20000 -9.067985583987E-007 -8.267601943751E-001 -6.708073425547E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 51.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 51.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 51.40000 9.178263009833E+000 # Enuc +: 51.40000 -1.230886908188E+002 # Ecore +: 51.40000 4.686153420607E+001 # Ecoul +: 51.40000 -9.274962334951E+000 # Exc(1) +: 51.40000 0.000000000000E+000 # Exc(2) +: 51.40000 -7.632385593786E+001 # Etot +: 51.40000 1.302467467212E-009 # Eadded +: 51.40000 -9.999999999740E+000 # Charge [system] +: 51.40000 -9.067985610864E-007 -8.267601944213E-001 -1.604976687582E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 51.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 51.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 51.60000 9.178263009833E+000 # Enuc +: 51.60000 -1.230886908189E+002 # Ecore +: 51.60000 4.686153420613E+001 # Ecoul +: 51.60000 -9.274962334957E+000 # Exc(1) +: 51.60000 0.000000000000E+000 # Exc(2) +: 51.60000 -7.632385593786E+001 # Etot +: 51.60000 1.307213892687E-009 # Eadded +: 51.60000 -9.999999999740E+000 # Charge [system] +: 51.60000 -9.067985635726E-007 -8.267601944691E-001 -2.532976095732E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 51.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 51.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 51.80000 9.178263009833E+000 # Enuc +: 51.80000 -1.230886908189E+002 # Ecore +: 51.80000 4.686153420618E+001 # Ecoul +: 51.80000 -9.274962334963E+000 # Exc(1) +: 51.80000 0.000000000000E+000 # Exc(2) +: 51.80000 -7.632385593785E+001 # Etot +: 51.80000 1.311931896453E-009 # Eadded +: 51.80000 -9.999999999740E+000 # Charge [system] +: 51.80000 -9.067985663840E-007 -8.267601945170E-001 -3.451274823697E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 52.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 52.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 52.00000 9.178263009833E+000 # Enuc +: 52.00000 -1.230886908189E+002 # Ecore +: 52.00000 4.686153420623E+001 # Ecoul +: 52.00000 -9.274962334966E+000 # Exc(1) +: 52.00000 0.000000000000E+000 # Exc(2) +: 52.00000 -7.632385593785E+001 # Etot +: 52.00000 1.316664111073E-009 # Eadded +: 52.00000 -9.999999999740E+000 # Charge [system] +: 52.00000 -9.067985686097E-007 -8.267601945648E-001 -4.356379280467E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 52.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 52.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 52.20000 9.178263009833E+000 # Enuc +: 52.20000 -1.230886908190E+002 # Ecore +: 52.20000 4.686153420629E+001 # Ecoul +: 52.20000 -9.274962334973E+000 # Exc(1) +: 52.20000 0.000000000000E+000 # Exc(2) +: 52.20000 -7.632385593784E+001 # Etot +: 52.20000 1.321396325693E-009 # Eadded +: 52.20000 -9.999999999739E+000 # Charge [system] +: 52.20000 -9.067985700670E-007 -8.267601946125E-001 -5.244846321085E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 52.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 52.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 52.40000 9.178263009833E+000 # Enuc +: 52.40000 -1.230886908190E+002 # Ecore +: 52.40000 4.686153420633E+001 # Ecoul +: 52.40000 -9.274962334975E+000 # Exc(1) +: 52.40000 0.000000000000E+000 # Exc(2) +: 52.40000 -7.632385593784E+001 # Etot +: 52.40000 1.326085907749E-009 # Eadded +: 52.40000 -9.999999999739E+000 # Charge [system] +: 52.40000 -9.067985717366E-007 -8.267601946583E-001 -6.113296331792E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 52.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 52.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 52.60000 9.178263009833E+000 # Enuc +: 52.60000 -1.230886908191E+002 # Ecore +: 52.60000 4.686153420637E+001 # Ecoul +: 52.60000 -9.274962334979E+000 # Exc(1) +: 52.60000 0.000000000000E+000 # Exc(2) +: 52.60000 -7.632385593783E+001 # Etot +: 52.60000 1.330832333224E-009 # Eadded +: 52.60000 -9.999999999739E+000 # Charge [system] +: 52.60000 -9.067985722330E-007 -8.267601947028E-001 -6.958426096220E-007 # Dipole moment [system] +: 52.60000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 52.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 52.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 52.80000 9.178263009833E+000 # Enuc +: 52.80000 -1.230886908191E+002 # Ecore +: 52.80000 4.686153420640E+001 # Ecoul +: 52.80000 -9.274962334983E+000 # Exc(1) +: 52.80000 0.000000000000E+000 # Exc(2) +: 52.80000 -7.632385593783E+001 # Etot +: 52.80000 1.335578758699E-009 # Eadded +: 52.80000 -9.999999999739E+000 # Charge [system] +: 52.80000 -9.067985723908E-007 -8.267601947451E-001 -7.777021353868E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 53.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 53.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 53.00000 9.178263009833E+000 # Enuc +: 53.00000 -1.230886908191E+002 # Ecore +: 53.00000 4.686153420642E+001 # Ecoul +: 53.00000 -9.274962334982E+000 # Exc(1) +: 53.00000 0.000000000000E+000 # Exc(2) +: 53.00000 -7.632385593782E+001 # Etot +: 53.00000 1.340339395028E-009 # Eadded +: 53.00000 -9.999999999738E+000 # Charge [system] +: 53.00000 -9.067985720595E-007 -8.267601947844E-001 -8.565969030459E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 53.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 53.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 53.20000 9.178263009833E+000 # Enuc +: 53.20000 -1.230886908191E+002 # Ecore +: 53.20000 4.686153420646E+001 # Ecoul +: 53.20000 -9.274962334987E+000 # Exc(1) +: 53.20000 0.000000000000E+000 # Exc(2) +: 53.20000 -7.632385593782E+001 # Etot +: 53.20000 1.345128453067E-009 # Eadded +: 53.20000 -9.999999999738E+000 # Charge [system] +: 53.20000 -9.067985713578E-007 -8.267601948213E-001 -9.322269077983E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 53.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 53.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 53.40000 9.178263009833E+000 # Enuc +: 53.40000 -1.230886908191E+002 # Ecore +: 53.40000 4.686153420646E+001 # Ecoul +: 53.40000 -9.274962334985E+000 # Exc(1) +: 53.40000 0.000000000000E+000 # Exc(2) +: 53.40000 -7.632385593781E+001 # Etot +: 53.40000 1.349860667688E-009 # Eadded +: 53.40000 -9.999999999738E+000 # Charge [system] +: 53.40000 -9.067985699851E-007 -8.267601948542E-001 -1.004304587353E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 53.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 53.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 53.60000 9.178263009833E+000 # Enuc +: 53.60000 -1.230886908191E+002 # Ecore +: 53.60000 4.686153420648E+001 # Ecoul +: 53.60000 -9.274962334985E+000 # Exc(1) +: 53.60000 0.000000000000E+000 # Exc(2) +: 53.60000 -7.632385593781E+001 # Etot +: 53.60000 1.354635514872E-009 # Eadded +: 53.60000 -9.999999999738E+000 # Charge [system] +: 53.60000 -9.067985675741E-007 -8.267601948839E-001 -1.072555915835E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 53.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 53.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 53.80000 9.178263009833E+000 # Enuc +: 53.80000 -1.230886908191E+002 # Ecore +: 53.80000 4.686153420649E+001 # Ecoul +: 53.80000 -9.274962334986E+000 # Exc(1) +: 53.80000 0.000000000000E+000 # Exc(2) +: 53.80000 -7.632385593781E+001 # Etot +: 53.80000 1.359367729492E-009 # Eadded +: 53.80000 -9.999999999737E+000 # Charge [system] +: 53.80000 -9.067985656792E-007 -8.267601949099E-001 -1.136721445110E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 54.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 54.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 54.00000 9.178263009833E+000 # Enuc +: 54.00000 -1.230886908191E+002 # Ecore +: 54.00000 4.686153420648E+001 # Ecoul +: 54.00000 -9.274962334982E+000 # Exc(1) +: 54.00000 0.000000000000E+000 # Exc(2) +: 54.00000 -7.632385593780E+001 # Etot +: 54.00000 1.364128365822E-009 # Eadded +: 54.00000 -9.999999999737E+000 # Charge [system] +: 54.00000 -9.067985625975E-007 -8.267601949313E-001 -1.196557291610E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 54.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 54.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 54.20000 9.178263009833E+000 # Enuc +: 54.20000 -1.230886908191E+002 # Ecore +: 54.20000 4.686153420648E+001 # Ecoul +: 54.20000 -9.274962334984E+000 # Exc(1) +: 54.20000 0.000000000000E+000 # Exc(2) +: 54.20000 -7.632385593780E+001 # Etot +: 54.20000 1.368903213006E-009 # Eadded +: 54.20000 -9.999999999737E+000 # Charge [system] +: 54.20000 -9.067985594672E-007 -8.267601949494E-001 -1.251836064019E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 54.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 54.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 54.40000 9.178263009833E+000 # Enuc +: 54.40000 -1.230886908191E+002 # Ecore +: 54.40000 4.686153420647E+001 # Ecoul +: 54.40000 -9.274962334979E+000 # Exc(1) +: 54.40000 0.000000000000E+000 # Exc(2) +: 54.40000 -7.632385593779E+001 # Etot +: 54.40000 1.373607005917E-009 # Eadded +: 54.40000 -9.999999999737E+000 # Charge [system] +: 54.40000 -9.067985568514E-007 -8.267601949628E-001 -1.302347725846E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 54.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 54.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 54.60000 9.178263009833E+000 # Enuc +: 54.60000 -1.230886908191E+002 # Ecore +: 54.60000 4.686153420646E+001 # Ecoul +: 54.60000 -9.274962334978E+000 # Exc(1) +: 54.60000 0.000000000000E+000 # Exc(2) +: 54.60000 -7.632385593779E+001 # Etot +: 54.60000 1.378424485665E-009 # Eadded +: 54.60000 -9.999999999736E+000 # Charge [system] +: 54.60000 -9.067985530404E-007 -8.267601949723E-001 -1.347900394373E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 54.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 54.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 54.80000 9.178263009833E+000 # Enuc +: 54.80000 -1.230886908191E+002 # Ecore +: 54.80000 4.686153420646E+001 # Ecoul +: 54.80000 -9.274962334977E+000 # Exc(1) +: 54.80000 0.000000000000E+000 # Exc(2) +: 54.80000 -7.632385593778E+001 # Etot +: 54.80000 1.383185121995E-009 # Eadded +: 54.80000 -9.999999999736E+000 # Charge [system] +: 54.80000 -9.067985502309E-007 -8.267601949781E-001 -1.388321069190E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + mat_is_same: || A - B || = 3.2540486783941945E-008 +rt_tddft_checkpoint: F not Hermitian vs tolerance 1.00E-08 + mat_is_same: || A - B || = 3.1991940114222413E-008 +rt_tddft_checkpoint: F' not Hermitian vs tolerance 1.00E-08 +: 55.00000 ### WARNING: CHECKS FAILED ### +: 55.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 55.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 55.00000 9.178263009833E+000 # Enuc +: 55.00000 -1.230886908191E+002 # Ecore +: 55.00000 4.686153420644E+001 # Ecoul +: 55.00000 -9.274962334972E+000 # Exc(1) +: 55.00000 0.000000000000E+000 # Exc(2) +: 55.00000 -7.632385593778E+001 # Etot +: 55.00000 1.387945758324E-009 # Eadded +: 55.00000 -9.999999999736E+000 # Charge [system] +: 55.00000 -9.067985475411E-007 -8.267601949793E-001 -1.423456290187E-006 # Dipole moment [system] +: 55.00000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 55.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 55.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 55.20000 9.178263009833E+000 # Enuc +: 55.20000 -1.230886908191E+002 # Ecore +: 55.20000 4.686153420643E+001 # Ecoul +: 55.20000 -9.274962334973E+000 # Exc(1) +: 55.20000 0.000000000000E+000 # Exc(2) +: 55.20000 -7.632385593777E+001 # Etot +: 55.20000 1.392677972945E-009 # Eadded +: 55.20000 -9.999999999736E+000 # Charge [system] +: 55.20000 -9.067985453468E-007 -8.267601949772E-001 -1.453171897139E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 55.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 55.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 55.40000 9.178263009833E+000 # Enuc +: 55.40000 -1.230886908190E+002 # Ecore +: 55.40000 4.686153420641E+001 # Ecoul +: 55.40000 -9.274962334969E+000 # Exc(1) +: 55.40000 0.000000000000E+000 # Exc(2) +: 55.40000 -7.632385593777E+001 # Etot +: 55.40000 1.397381765855E-009 # Eadded +: 55.40000 -9.999999999735E+000 # Charge [system] +: 55.40000 -9.067985440592E-007 -8.267601949711E-001 -1.477357185033E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 55.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 55.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 55.60000 9.178263009833E+000 # Enuc +: 55.60000 -1.230886908190E+002 # Ecore +: 55.60000 4.686153420640E+001 # Ecoul +: 55.60000 -9.274962334968E+000 # Exc(1) +: 55.60000 0.000000000000E+000 # Exc(2) +: 55.60000 -7.632385593776E+001 # Etot +: 55.60000 1.402113980475E-009 # Eadded +: 55.60000 -9.999999999735E+000 # Charge [system] +: 55.60000 -9.067985429039E-007 -8.267601949612E-001 -1.495919186025E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 55.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 55.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 55.80000 9.178263009833E+000 # Enuc +: 55.80000 -1.230886908190E+002 # Ecore +: 55.80000 4.686153420639E+001 # Ecoul +: 55.80000 -9.274962334967E+000 # Exc(1) +: 55.80000 0.000000000000E+000 # Exc(2) +: 55.80000 -7.632385593776E+001 # Etot +: 55.80000 1.406803562531E-009 # Eadded +: 55.80000 -9.999999999735E+000 # Charge [system] +: 55.80000 -9.067985421752E-007 -8.267601949483E-001 -1.508787660955E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 56.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 56.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 56.00000 9.178263009833E+000 # Enuc +: 56.00000 -1.230886908190E+002 # Ecore +: 56.00000 4.686153420638E+001 # Ecoul +: 56.00000 -9.274962334965E+000 # Exc(1) +: 56.00000 0.000000000000E+000 # Exc(2) +: 56.00000 -7.632385593775E+001 # Etot +: 56.00000 1.411564198861E-009 # Eadded +: 56.00000 -9.999999999735E+000 # Charge [system] +: 56.00000 -9.067985424177E-007 -8.267601949314E-001 -1.515914089546E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 56.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 56.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 56.20000 9.178263009833E+000 # Enuc +: 56.20000 -1.230886908190E+002 # Ecore +: 56.20000 4.686153420637E+001 # Ecoul +: 56.20000 -9.274962334964E+000 # Exc(1) +: 56.20000 0.000000000000E+000 # Exc(2) +: 56.20000 -7.632385593775E+001 # Etot +: 56.20000 1.416253780917E-009 # Eadded +: 56.20000 -9.999999999734E+000 # Charge [system] +: 56.20000 -9.067985424765E-007 -8.267601949117E-001 -1.517271749227E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 56.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 56.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 56.40000 9.178263009833E+000 # Enuc +: 56.40000 -1.230886908190E+002 # Ecore +: 56.40000 4.686153420635E+001 # Ecoul +: 56.40000 -9.274962334963E+000 # Exc(1) +: 56.40000 0.000000000000E+000 # Exc(2) +: 56.40000 -7.632385593774E+001 # Etot +: 56.40000 1.421014417247E-009 # Eadded +: 56.40000 -9.999999999734E+000 # Charge [system] +: 56.40000 -9.067985434759E-007 -8.267601948888E-001 -1.512855891067E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 56.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 56.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 56.60000 9.178263009833E+000 # Enuc +: 56.60000 -1.230886908190E+002 # Ecore +: 56.60000 4.686153420634E+001 # Ecoul +: 56.60000 -9.274962334962E+000 # Exc(1) +: 56.60000 0.000000000000E+000 # Exc(2) +: 56.60000 -7.632385593774E+001 # Etot +: 56.60000 1.425746631867E-009 # Eadded +: 56.60000 -9.999999999734E+000 # Charge [system] +: 56.60000 -9.067985441690E-007 -8.267601948626E-001 -1.502683723210E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 56.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 56.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 56.80000 9.178263009833E+000 # Enuc +: 56.80000 -1.230886908189E+002 # Ecore +: 56.80000 4.686153420633E+001 # Ecoul +: 56.80000 -9.274962334961E+000 # Exc(1) +: 56.80000 0.000000000000E+000 # Exc(2) +: 56.80000 -7.632385593773E+001 # Etot +: 56.80000 1.430407792213E-009 # Eadded +: 56.80000 -9.999999999734E+000 # Charge [system] +: 56.80000 -9.067985455745E-007 -8.267601948341E-001 -1.486794329058E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 57.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 57.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 57.00000 9.178263009833E+000 # Enuc +: 57.00000 -1.230886908189E+002 # Ecore +: 57.00000 4.686153420631E+001 # Ecoul +: 57.00000 -9.274962334961E+000 # Exc(1) +: 57.00000 0.000000000000E+000 # Exc(2) +: 57.00000 -7.632385593773E+001 # Etot +: 57.00000 1.435154217688E-009 # Eadded +: 57.00000 -9.999999999733E+000 # Charge [system] +: 57.00000 -9.067985466183E-007 -8.267601948024E-001 -1.465248568242E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 57.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 57.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 57.20000 9.178263009833E+000 # Enuc +: 57.20000 -1.230886908189E+002 # Ecore +: 57.20000 4.686153420629E+001 # Ecoul +: 57.20000 -9.274962334958E+000 # Exc(1) +: 57.20000 0.000000000000E+000 # Exc(2) +: 57.20000 -7.632385593772E+001 # Etot +: 57.20000 1.439872221454E-009 # Eadded +: 57.20000 -9.999999999733E+000 # Charge [system] +: 57.20000 -9.067985475769E-007 -8.267601947681E-001 -1.438128804235E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 57.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 57.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 57.40000 9.178263009833E+000 # Enuc +: 57.40000 -1.230886908189E+002 # Ecore +: 57.40000 4.686153420627E+001 # Ecoul +: 57.40000 -9.274962334958E+000 # Exc(1) +: 57.40000 0.000000000000E+000 # Exc(2) +: 57.40000 -7.632385593772E+001 # Etot +: 57.40000 1.444590225219E-009 # Eadded +: 57.40000 -9.999999999733E+000 # Charge [system] +: 57.40000 -9.067985492149E-007 -8.267601947317E-001 -1.405538597410E-006 # Dipole moment [system] +: 57.40000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 57.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 57.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 57.60000 9.178263009833E+000 # Enuc +: 57.60000 -1.230886908188E+002 # Ecore +: 57.60000 4.686153420624E+001 # Ecoul +: 57.60000 -9.274962334955E+000 # Exc(1) +: 57.60000 0.000000000000E+000 # Exc(2) +: 57.60000 -7.632385593772E+001 # Etot +: 57.60000 1.449322439839E-009 # Eadded +: 57.60000 -9.999999999733E+000 # Charge [system] +: 57.60000 -9.067985500902E-007 -8.267601946924E-001 -1.367602335055E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 57.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 57.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 57.80000 9.178263009833E+000 # Enuc +: 57.80000 -1.230886908188E+002 # Ecore +: 57.80000 4.686153420621E+001 # Ecoul +: 57.80000 -9.274962334953E+000 # Exc(1) +: 57.80000 0.000000000000E+000 # Exc(2) +: 57.80000 -7.632385593771E+001 # Etot +: 57.80000 1.454068865314E-009 # Eadded +: 57.80000 -9.999999999732E+000 # Charge [system] +: 57.80000 -9.067985515650E-007 -8.267601946515E-001 -1.324464722068E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 58.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 58.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 58.00000 9.178263009833E+000 # Enuc +: 58.00000 -1.230886908188E+002 # Ecore +: 58.00000 4.686153420618E+001 # Ecoul +: 58.00000 -9.274962334951E+000 # Exc(1) +: 58.00000 0.000000000000E+000 # Exc(2) +: 58.00000 -7.632385593771E+001 # Etot +: 58.00000 1.458786869080E-009 # Eadded +: 58.00000 -9.999999999732E+000 # Charge [system] +: 58.00000 -9.067985519541E-007 -8.267601946084E-001 -1.276290248997E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 58.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 58.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 58.20000 9.178263009833E+000 # Enuc +: 58.20000 -1.230886908187E+002 # Ecore +: 58.20000 4.686153420614E+001 # Ecoul +: 58.20000 -9.274962334945E+000 # Exc(1) +: 58.20000 0.000000000000E+000 # Exc(2) +: 58.20000 -7.632385593770E+001 # Etot +: 58.20000 1.463561716264E-009 # Eadded +: 58.20000 -9.999999999732E+000 # Charge [system] +: 58.20000 -9.067985515183E-007 -8.267601945635E-001 -1.223262571139E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 58.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 58.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 58.40000 9.178263009833E+000 # Enuc +: 58.40000 -1.230886908187E+002 # Ecore +: 58.40000 4.686153420611E+001 # Ecoul +: 58.40000 -9.274962334944E+000 # Exc(1) +: 58.40000 0.000000000000E+000 # Exc(2) +: 58.40000 -7.632385593770E+001 # Etot +: 58.40000 1.468237087465E-009 # Eadded +: 58.40000 -9.999999999732E+000 # Charge [system] +: 58.40000 -9.067985516621E-007 -8.267601945177E-001 -1.165583785530E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 58.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 58.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 58.60000 9.178263009833E+000 # Enuc +: 58.60000 -1.230886908186E+002 # Ecore +: 58.60000 4.686153420605E+001 # Ecoul +: 58.60000 -9.274962334937E+000 # Exc(1) +: 58.60000 0.000000000000E+000 # Exc(2) +: 58.60000 -7.632385593769E+001 # Etot +: 58.60000 1.472926669521E-009 # Eadded +: 58.60000 -9.999999999731E+000 # Charge [system] +: 58.60000 -9.067985509508E-007 -8.267601944702E-001 -1.103473681451E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 58.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 58.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 58.80000 9.178263009833E+000 # Enuc +: 58.80000 -1.230886908186E+002 # Ecore +: 58.80000 4.686153420601E+001 # Ecoul +: 58.80000 -9.274962334933E+000 # Exc(1) +: 58.80000 0.000000000000E+000 # Exc(2) +: 58.80000 -7.632385593769E+001 # Etot +: 58.80000 1.477687305851E-009 # Eadded +: 58.80000 -9.999999999731E+000 # Charge [system] +: 58.80000 -9.067985496306E-007 -8.267601944224E-001 -1.037168897102E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 59.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 59.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 59.00000 9.178263009833E+000 # Enuc +: 59.00000 -1.230886908185E+002 # Ecore +: 59.00000 4.686153420596E+001 # Ecoul +: 59.00000 -9.274962334929E+000 # Exc(1) +: 59.00000 0.000000000000E+000 # Exc(2) +: 59.00000 -7.632385593768E+001 # Etot +: 59.00000 1.482462153035E-009 # Eadded +: 59.00000 -9.999999999731E+000 # Charge [system] +: 59.00000 -9.067985477480E-007 -8.267601943743E-001 -9.669220076734E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 59.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 59.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 59.20000 9.178263009833E+000 # Enuc +: 59.20000 -1.230886908185E+002 # Ecore +: 59.20000 4.686153420590E+001 # Ecoul +: 59.20000 -9.274962334920E+000 # Exc(1) +: 59.20000 0.000000000000E+000 # Exc(2) +: 59.20000 -7.632385593768E+001 # Etot +: 59.20000 1.487208578510E-009 # Eadded +: 59.20000 -9.999999999731E+000 # Charge [system] +: 59.20000 -9.067985453916E-007 -8.267601943258E-001 -8.930005795000E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 59.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 59.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 59.40000 9.178263009833E+000 # Enuc +: 59.40000 -1.230886908184E+002 # Ecore +: 59.40000 4.686153420585E+001 # Ecoul +: 59.40000 -9.274962334918E+000 # Exc(1) +: 59.40000 0.000000000000E+000 # Exc(2) +: 59.40000 -7.632385593767E+001 # Etot +: 59.40000 1.491926582275E-009 # Eadded +: 59.40000 -9.999999999730E+000 # Charge [system] +: 59.40000 -9.067985429358E-007 -8.267601942786E-001 -8.156861411184E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 59.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 59.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 59.60000 9.178263009833E+000 # Enuc +: 59.60000 -1.230886908184E+002 # Ecore +: 59.60000 4.686153420579E+001 # Ecoul +: 59.60000 -9.274962334909E+000 # Exc(1) +: 59.60000 0.000000000000E+000 # Exc(2) +: 59.60000 -7.632385593767E+001 # Etot +: 59.60000 1.496644586041E-009 # Eadded +: 59.60000 -9.999999999730E+000 # Charge [system] +: 59.60000 -9.067985407994E-007 -8.267601942317E-001 -7.352731093467E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 59.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 59.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 59.80000 9.178263009833E+000 # Enuc +: 59.80000 -1.230886908183E+002 # Ecore +: 59.80000 4.686153420574E+001 # Ecoul +: 59.80000 -9.274962334904E+000 # Exc(1) +: 59.80000 0.000000000000E+000 # Exc(2) +: 59.80000 -7.632385593766E+001 # Etot +: 59.80000 1.501348378952E-009 # Eadded +: 59.80000 -9.999999999730E+000 # Charge [system] +: 59.80000 -9.067985386612E-007 -8.267601941867E-001 -6.520676773778E-007 # Dipole moment [system] +: 59.80000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 60.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 60.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 60.00000 9.178263009833E+000 # Enuc +: 60.00000 -1.230886908183E+002 # Ecore +: 60.00000 4.686153420569E+001 # Ecoul +: 60.00000 -9.274962334900E+000 # Exc(1) +: 60.00000 0.000000000000E+000 # Exc(2) +: 60.00000 -7.632385593766E+001 # Etot +: 60.00000 1.506109015281E-009 # Eadded +: 60.00000 -9.999999999730E+000 # Charge [system] +: 60.00000 -9.067985366277E-007 -8.267601941438E-001 -5.663866399337E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 60.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 60.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 60.20000 9.178263009833E+000 # Enuc +: 60.20000 -1.230886908182E+002 # Ecore +: 60.20000 4.686153420564E+001 # Ecoul +: 60.20000 -9.274962334892E+000 # Exc(1) +: 60.20000 0.000000000000E+000 # Exc(2) +: 60.20000 -7.632385593765E+001 # Etot +: 60.20000 1.510883862466E-009 # Eadded +: 60.20000 -9.999999999729E+000 # Charge [system] +: 60.20000 -9.067985343140E-007 -8.267601941027E-001 -4.785561893104E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 60.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 60.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 60.40000 9.178263009833E+000 # Enuc +: 60.40000 -1.230886908182E+002 # Ecore +: 60.40000 4.686153420560E+001 # Ecoul +: 60.40000 -9.274962334890E+000 # Exc(1) +: 60.40000 0.000000000000E+000 # Exc(2) +: 60.40000 -7.632385593765E+001 # Etot +: 60.40000 1.515672920505E-009 # Eadded +: 60.40000 -9.999999999729E+000 # Charge [system] +: 60.40000 -9.067985321597E-007 -8.267601940653E-001 -3.889106780531E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 60.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 60.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 60.60000 9.178263009833E+000 # Enuc +: 60.60000 -1.230886908182E+002 # Ecore +: 60.60000 4.686153420556E+001 # Ecoul +: 60.60000 -9.274962334883E+000 # Exc(1) +: 60.60000 0.000000000000E+000 # Exc(2) +: 60.60000 -7.632385593764E+001 # Etot +: 60.60000 1.520390924270E-009 # Eadded +: 60.60000 -9.999999999729E+000 # Charge [system] +: 60.60000 -9.067985307462E-007 -8.267601940307E-001 -2.977913396116E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 60.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 60.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 60.80000 9.178263009833E+000 # Enuc +: 60.80000 -1.230886908181E+002 # Ecore +: 60.80000 4.686153420553E+001 # Ecoul +: 60.80000 -9.274962334880E+000 # Exc(1) +: 60.80000 0.000000000000E+000 # Exc(2) +: 60.80000 -7.632385593764E+001 # Etot +: 60.80000 1.525194193164E-009 # Eadded +: 60.80000 -9.999999999729E+000 # Charge [system] +: 60.80000 -9.067985299153E-007 -8.267601939999E-001 -2.055449930073E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 61.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 61.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 61.00000 9.178263009833E+000 # Enuc +: 61.00000 -1.230886908181E+002 # Ecore +: 61.00000 4.686153420551E+001 # Ecoul +: 61.00000 -9.274962334879E+000 # Exc(1) +: 61.00000 0.000000000000E+000 # Exc(2) +: 61.00000 -7.632385593763E+001 # Etot +: 61.00000 1.529912196929E-009 # Eadded +: 61.00000 -9.999999999728E+000 # Charge [system] +: 61.00000 -9.067985294647E-007 -8.267601939735E-001 -1.125227245115E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 61.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 61.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 61.20000 9.178263009833E+000 # Enuc +: 61.20000 -1.230886908181E+002 # Ecore +: 61.20000 4.686153420549E+001 # Ecoul +: 61.20000 -9.274962334875E+000 # Exc(1) +: 61.20000 0.000000000000E+000 # Exc(2) +: 61.20000 -7.632385593763E+001 # Etot +: 61.20000 1.534687044114E-009 # Eadded +: 61.20000 -9.999999999728E+000 # Charge [system] +: 61.20000 -9.067985301051E-007 -8.267601939508E-001 -1.907854644501E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 61.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 61.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 61.40000 9.178263009833E+000 # Enuc +: 61.40000 -1.230886908181E+002 # Ecore +: 61.40000 4.686153420549E+001 # Ecoul +: 61.40000 -9.274962334875E+000 # Exc(1) +: 61.40000 0.000000000000E+000 # Exc(2) +: 61.40000 -7.632385593763E+001 # Etot +: 61.40000 1.539376626170E-009 # Eadded +: 61.40000 -9.999999999728E+000 # Charge [system] +: 61.40000 -9.067985308799E-007 -8.267601939332E-001 7.443194618867E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 61.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 61.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 61.60000 9.178263009833E+000 # Enuc +: 61.60000 -1.230886908181E+002 # Ecore +: 61.60000 4.686153420549E+001 # Ecoul +: 61.60000 -9.274962334875E+000 # Exc(1) +: 61.60000 0.000000000000E+000 # Exc(2) +: 61.60000 -7.632385593762E+001 # Etot +: 61.60000 1.544151473354E-009 # Eadded +: 61.60000 -9.999999999728E+000 # Charge [system] +: 61.60000 -9.067985327274E-007 -8.267601939200E-001 1.676529288227E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 61.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 61.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 61.80000 9.178263009833E+000 # Enuc +: 61.80000 -1.230886908181E+002 # Ecore +: 61.80000 4.686153420549E+001 # Ecoul +: 61.80000 -9.274962334875E+000 # Exc(1) +: 61.80000 0.000000000000E+000 # Exc(2) +: 61.80000 -7.632385593762E+001 # Etot +: 61.80000 1.548926320538E-009 # Eadded +: 61.80000 -9.999999999727E+000 # Charge [system] +: 61.80000 -9.067985349385E-007 -8.267601939113E-001 2.602297044366E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 62.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 62.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 62.00000 9.178263009833E+000 # Enuc +: 62.00000 -1.230886908181E+002 # Ecore +: 62.00000 4.686153420551E+001 # Ecoul +: 62.00000 -9.274962334877E+000 # Exc(1) +: 62.00000 0.000000000000E+000 # Exc(2) +: 62.00000 -7.632385593761E+001 # Etot +: 62.00000 1.553615902594E-009 # Eadded +: 62.00000 -9.999999999727E+000 # Charge [system] +: 62.00000 -9.067985375276E-007 -8.267601939078E-001 3.518100496058E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 62.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 62.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 62.20000 9.178263009833E+000 # Enuc +: 62.20000 -1.230886908181E+002 # Ecore +: 62.20000 4.686153420553E+001 # Ecoul +: 62.20000 -9.274962334879E+000 # Exc(1) +: 62.20000 0.000000000000E+000 # Exc(2) +: 62.20000 -7.632385593761E+001 # Etot +: 62.20000 1.558404960633E-009 # Eadded +: 62.20000 -9.999999999727E+000 # Charge [system] +: 62.20000 -9.067985404562E-007 -8.267601939084E-001 4.420455563502E-007 # Dipole moment [system] +: 62.20000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 62.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 62.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 62.40000 9.178263009833E+000 # Enuc +: 62.40000 -1.230886908181E+002 # Ecore +: 62.40000 4.686153420556E+001 # Ecoul +: 62.40000 -9.274962334882E+000 # Exc(1) +: 62.40000 0.000000000000E+000 # Exc(2) +: 62.40000 -7.632385593760E+001 # Etot +: 62.40000 1.563122964399E-009 # Eadded +: 62.40000 -9.999999999727E+000 # Charge [system] +: 62.40000 -9.067985441806E-007 -8.267601939135E-001 5.305929586502E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 62.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 62.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 62.60000 9.178263009833E+000 # Enuc +: 62.60000 -1.230886908181E+002 # Ecore +: 62.60000 4.686153420559E+001 # Ecoul +: 62.60000 -9.274962334886E+000 # Exc(1) +: 62.60000 0.000000000000E+000 # Exc(2) +: 62.60000 -7.632385593760E+001 # Etot +: 62.60000 1.567869389874E-009 # Eadded +: 62.60000 -9.999999999727E+000 # Charge [system] +: 62.60000 -9.067985478527E-007 -8.267601939230E-001 6.171154349920E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 62.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 62.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 62.80000 9.178263009833E+000 # Enuc +: 62.80000 -1.230886908182E+002 # Ecore +: 62.80000 4.686153420563E+001 # Ecoul +: 62.80000 -9.274962334889E+000 # Exc(1) +: 62.80000 0.000000000000E+000 # Exc(2) +: 62.80000 -7.632385593759E+001 # Etot +: 62.80000 1.572615815348E-009 # Eadded +: 62.80000 -9.999999999726E+000 # Charge [system] +: 62.80000 -9.067985518905E-007 -8.267601939358E-001 7.012838926586E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 63.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 63.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 63.00000 9.178263009833E+000 # Enuc +: 63.00000 -1.230886908182E+002 # Ecore +: 63.00000 4.686153420567E+001 # Ecoul +: 63.00000 -9.274962334893E+000 # Exc(1) +: 63.00000 0.000000000000E+000 # Exc(2) +: 63.00000 -7.632385593759E+001 # Etot +: 63.00000 1.577319608259E-009 # Eadded +: 63.00000 -9.999999999726E+000 # Charge [system] +: 63.00000 -9.067985555791E-007 -8.267601939527E-001 7.827782189223E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 63.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 63.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 63.20000 9.178263009833E+000 # Enuc +: 63.20000 -1.230886908182E+002 # Ecore +: 63.20000 4.686153420571E+001 # Ecoul +: 63.20000 -9.274962334899E+000 # Exc(1) +: 63.20000 0.000000000000E+000 # Exc(2) +: 63.20000 -7.632385593758E+001 # Etot +: 63.20000 1.582066033734E-009 # Eadded +: 63.20000 -9.999999999726E+000 # Charge [system] +: 63.20000 -9.067985594498E-007 -8.267601939723E-001 8.612884960745E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 63.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 63.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 63.40000 9.178263009833E+000 # Enuc +: 63.40000 -1.230886908183E+002 # Ecore +: 63.40000 4.686153420574E+001 # Ecoul +: 63.40000 -9.274962334900E+000 # Exc(1) +: 63.40000 0.000000000000E+000 # Exc(2) +: 63.40000 -7.632385593758E+001 # Etot +: 63.40000 1.586798248354E-009 # Eadded +: 63.40000 -9.999999999726E+000 # Charge [system] +: 63.40000 -9.067985625371E-007 -8.267601939945E-001 9.365161838063E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 63.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 63.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 63.60000 9.178263009833E+000 # Enuc +: 63.60000 -1.230886908183E+002 # Ecore +: 63.60000 4.686153420578E+001 # Ecoul +: 63.60000 -9.274962334907E+000 # Exc(1) +: 63.60000 0.000000000000E+000 # Exc(2) +: 63.60000 -7.632385593757E+001 # Etot +: 63.60000 1.591629938957E-009 # Eadded +: 63.60000 -9.999999999725E+000 # Charge [system] +: 63.60000 -9.067985651373E-007 -8.267601940195E-001 1.008175252368E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 63.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 63.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 63.80000 9.178263009833E+000 # Enuc +: 63.80000 -1.230886908183E+002 # Ecore +: 63.80000 4.686153420581E+001 # Ecoul +: 63.80000 -9.274962334908E+000 # Exc(1) +: 63.80000 0.000000000000E+000 # Exc(2) +: 63.80000 -7.632385593757E+001 # Etot +: 63.80000 1.596333731868E-009 # Eadded +: 63.80000 -9.999999999725E+000 # Charge [system] +: 63.80000 -9.067985676288E-007 -8.267601940456E-001 1.075993268991E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 64.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 64.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 64.00000 9.178263009833E+000 # Enuc +: 64.00000 -1.230886908183E+002 # Ecore +: 64.00000 4.686153420584E+001 # Ecoul +: 64.00000 -9.274962334911E+000 # Exc(1) +: 64.00000 0.000000000000E+000 # Exc(2) +: 64.00000 -7.632385593756E+001 # Etot +: 64.00000 1.601037524779E-009 # Eadded +: 64.00000 -9.999999999725E+000 # Charge [system] +: 64.00000 -9.067985686236E-007 -8.267601940736E-001 1.139712436270E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 64.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 64.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 64.20000 9.178263009833E+000 # Enuc +: 64.20000 -1.230886908184E+002 # Ecore +: 64.20000 4.686153420588E+001 # Ecoul +: 64.20000 -9.274962334916E+000 # Exc(1) +: 64.20000 0.000000000000E+000 # Exc(2) +: 64.20000 -7.632385593756E+001 # Etot +: 64.20000 1.605755528544E-009 # Eadded +: 64.20000 -9.999999999725E+000 # Charge [system] +: 64.20000 -9.067985699224E-007 -8.267601941026E-001 1.199090570326E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 64.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 64.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 64.40000 9.178263009833E+000 # Enuc +: 64.40000 -1.230886908184E+002 # Ecore +: 64.40000 4.686153420589E+001 # Ecoul +: 64.40000 -9.274962334914E+000 # Exc(1) +: 64.40000 0.000000000000E+000 # Exc(2) +: 64.40000 -7.632385593755E+001 # Etot +: 64.40000 1.610487743164E-009 # Eadded +: 64.40000 -9.999999999724E+000 # Charge [system] +: 64.40000 -9.067985696662E-007 -8.267601941317E-001 1.253902021203E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 64.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 64.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 64.60000 9.178263009833E+000 # Enuc +: 64.60000 -1.230886908184E+002 # Ecore +: 64.60000 4.686153420592E+001 # Ecoul +: 64.60000 -9.274962334919E+000 # Exc(1) +: 64.60000 0.000000000000E+000 # Exc(2) +: 64.60000 -7.632385593755E+001 # Etot +: 64.60000 1.615248379494E-009 # Eadded +: 64.60000 -9.999999999724E+000 # Charge [system] +: 64.60000 -9.067985690742E-007 -8.267601941619E-001 1.303938531716E-006 # Dipole moment [system] +: 64.60000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 64.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 64.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 64.80000 9.178263009833E+000 # Enuc +: 64.80000 -1.230886908184E+002 # Ecore +: 64.80000 4.686153420592E+001 # Ecoul +: 64.80000 -9.274962334916E+000 # Exc(1) +: 64.80000 0.000000000000E+000 # Exc(2) +: 64.80000 -7.632385593754E+001 # Etot +: 64.80000 1.619994804969E-009 # Eadded +: 64.80000 -9.999999999724E+000 # Charge [system] +: 64.80000 -9.067985682997E-007 -8.267601941915E-001 1.349010027414E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 65.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 65.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 65.00000 9.178263009833E+000 # Enuc +: 65.00000 -1.230886908184E+002 # Ecore +: 65.00000 4.686153420593E+001 # Ecoul +: 65.00000 -9.274962334917E+000 # Exc(1) +: 65.00000 0.000000000000E+000 # Exc(2) +: 65.00000 -7.632385593754E+001 # Etot +: 65.00000 1.624670176170E-009 # Eadded +: 65.00000 -9.999999999724E+000 # Charge [system] +: 65.00000 -9.067985659492E-007 -8.267601942212E-001 1.388945339371E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 65.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 65.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 65.20000 9.178263009833E+000 # Enuc +: 65.20000 -1.230886908184E+002 # Ecore +: 65.20000 4.686153420593E+001 # Ecoul +: 65.20000 -9.274962334917E+000 # Exc(1) +: 65.20000 0.000000000000E+000 # Exc(2) +: 65.20000 -7.632385593754E+001 # Etot +: 65.20000 1.629459234209E-009 # Eadded +: 65.20000 -9.999999999723E+000 # Charge [system] +: 65.20000 -9.067985645132E-007 -8.267601942508E-001 1.423592854660E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 65.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 65.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 65.40000 9.178263009833E+000 # Enuc +: 65.40000 -1.230886908184E+002 # Ecore +: 65.40000 4.686153420592E+001 # Ecoul +: 65.40000 -9.274962334913E+000 # Exc(1) +: 65.40000 0.000000000000E+000 # Exc(2) +: 65.40000 -7.632385593753E+001 # Etot +: 65.40000 1.634177237975E-009 # Eadded +: 65.40000 -9.999999999723E+000 # Charge [system] +: 65.40000 -9.067985625634E-007 -8.267601942793E-001 1.452821090673E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 65.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 65.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 65.60000 9.178263009833E+000 # Enuc +: 65.60000 -1.230886908184E+002 # Ecore +: 65.60000 4.686153420593E+001 # Ecoul +: 65.60000 -9.274962334914E+000 # Exc(1) +: 65.60000 0.000000000000E+000 # Exc(2) +: 65.60000 -7.632385593753E+001 # Etot +: 65.60000 1.638866820031E-009 # Eadded +: 65.60000 -9.999999999723E+000 # Charge [system] +: 65.60000 -9.067985597715E-007 -8.267601943080E-001 1.476519193357E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 65.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 65.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 65.80000 9.178263009833E+000 # Enuc +: 65.80000 -1.230886908184E+002 # Ecore +: 65.80000 4.686153420591E+001 # Ecoul +: 65.80000 -9.274962334910E+000 # Exc(1) +: 65.80000 0.000000000000E+000 # Exc(2) +: 65.80000 -7.632385593752E+001 # Etot +: 65.80000 1.643670088924E-009 # Eadded +: 65.80000 -9.999999999723E+000 # Charge [system] +: 65.80000 -9.067985575239E-007 -8.267601943357E-001 1.494597360414E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 66.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 66.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 66.00000 9.178263009833E+000 # Enuc +: 66.00000 -1.230886908183E+002 # Ecore +: 66.00000 4.686153420591E+001 # Ecoul +: 66.00000 -9.274962334908E+000 # Exc(1) +: 66.00000 0.000000000000E+000 # Exc(2) +: 66.00000 -7.632385593752E+001 # Etot +: 66.00000 1.648444936109E-009 # Eadded +: 66.00000 -9.999999999722E+000 # Charge [system] +: 66.00000 -9.067985551088E-007 -8.267601943630E-001 1.506987180835E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 66.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 66.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 66.20000 9.178263009833E+000 # Enuc +: 66.20000 -1.230886908183E+002 # Ecore +: 66.20000 4.686153420590E+001 # Ecoul +: 66.20000 -9.274962334906E+000 # Exc(1) +: 66.20000 0.000000000000E+000 # Exc(2) +: 66.20000 -7.632385593751E+001 # Etot +: 66.20000 1.653191361584E-009 # Eadded +: 66.20000 -9.999999999722E+000 # Charge [system] +: 66.20000 -9.067985530490E-007 -8.267601943902E-001 1.513641891777E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 66.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 66.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 66.40000 9.178263009833E+000 # Enuc +: 66.40000 -1.230886908183E+002 # Ecore +: 66.40000 4.686153420588E+001 # Ecoul +: 66.40000 -9.274962334902E+000 # Exc(1) +: 66.40000 0.000000000000E+000 # Exc(2) +: 66.40000 -7.632385593751E+001 # Etot +: 66.40000 1.657966208768E-009 # Eadded +: 66.40000 -9.999999999722E+000 # Charge [system] +: 66.40000 -9.067985511397E-007 -8.267601944165E-001 1.514536556595E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 66.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 66.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 66.60000 9.178263009833E+000 # Enuc +: 66.60000 -1.230886908183E+002 # Ecore +: 66.60000 4.686153420588E+001 # Ecoul +: 66.60000 -9.274962334902E+000 # Exc(1) +: 66.60000 0.000000000000E+000 # Exc(2) +: 66.60000 -7.632385593750E+001 # Etot +: 66.60000 1.662641579969E-009 # Eadded +: 66.60000 -9.999999999722E+000 # Charge [system] +: 66.60000 -9.067985498757E-007 -8.267601944430E-001 1.509668157446E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 66.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 66.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 66.80000 9.178263009833E+000 # Enuc +: 66.80000 -1.230886908183E+002 # Ecore +: 66.80000 4.686153420587E+001 # Ecoul +: 66.80000 -9.274962334899E+000 # Exc(1) +: 66.80000 0.000000000000E+000 # Exc(2) +: 66.80000 -7.632385593750E+001 # Etot +: 66.80000 1.667373794589E-009 # Eadded +: 66.80000 -9.999999999721E+000 # Charge [system] +: 66.80000 -9.067985493375E-007 -8.267601944691E-001 1.499055608159E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 67.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 67.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 67.00000 9.178263009833E+000 # Enuc +: 67.00000 -1.230886908183E+002 # Ecore +: 67.00000 4.686153420587E+001 # Ecoul +: 67.00000 -9.274962334897E+000 # Exc(1) +: 67.00000 0.000000000000E+000 # Exc(2) +: 67.00000 -7.632385593749E+001 # Etot +: 67.00000 1.672162852628E-009 # Eadded +: 67.00000 -9.999999999721E+000 # Charge [system] +: 67.00000 -9.067985483260E-007 -8.267601944951E-001 1.482739677083E-006 # Dipole moment [system] +: 67.00000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 67.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 67.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 67.20000 9.178263009833E+000 # Enuc +: 67.20000 -1.230886908183E+002 # Ecore +: 67.20000 4.686153420587E+001 # Ecoul +: 67.20000 -9.274962334897E+000 # Exc(1) +: 67.20000 0.000000000000E+000 # Exc(2) +: 67.20000 -7.632385593749E+001 # Etot +: 67.20000 1.676824012975E-009 # Eadded +: 67.20000 -9.999999999721E+000 # Charge [system] +: 67.20000 -9.067985485409E-007 -8.267601945214E-001 1.460782829196E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 67.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 67.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 67.40000 9.178263009833E+000 # Enuc +: 67.40000 -1.230886908183E+002 # Ecore +: 67.40000 4.686153420587E+001 # Ecoul +: 67.40000 -9.274962334895E+000 # Exc(1) +: 67.40000 0.000000000000E+000 # Exc(2) +: 67.40000 -7.632385593748E+001 # Etot +: 67.40000 1.681556227595E-009 # Eadded +: 67.40000 -9.999999999721E+000 # Charge [system] +: 67.40000 -9.067985497769E-007 -8.267601945474E-001 1.433268993868E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 67.60000 ### Estimated time remaining: 39 second(s) ### +: 67.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 67.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 67.60000 9.178263009833E+000 # Enuc +: 67.60000 -1.230886908183E+002 # Ecore +: 67.60000 4.686153420588E+001 # Ecoul +: 67.60000 -9.274962334896E+000 # Exc(1) +: 67.60000 0.000000000000E+000 # Exc(2) +: 67.60000 -7.632385593748E+001 # Etot +: 67.60000 1.686260020506E-009 # Eadded +: 67.60000 -9.999999999720E+000 # Charge [system] +: 67.60000 -9.067985508774E-007 -8.267601945737E-001 1.400303239292E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 67.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 67.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 67.80000 9.178263009833E+000 # Enuc +: 67.80000 -1.230886908183E+002 # Ecore +: 67.80000 4.686153420590E+001 # Ecoul +: 67.80000 -9.274962334897E+000 # Exc(1) +: 67.80000 0.000000000000E+000 # Exc(2) +: 67.80000 -7.632385593747E+001 # Etot +: 67.80000 1.690906969998E-009 # Eadded +: 67.80000 -9.999999999720E+000 # Charge [system] +: 67.80000 -9.067985528348E-007 -8.267601946002E-001 1.362011369975E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 68.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 68.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 68.00000 9.178263009833E+000 # Enuc +: 68.00000 -1.230886908183E+002 # Ecore +: 68.00000 4.686153420591E+001 # Ecoul +: 68.00000 -9.274962334897E+000 # Exc(1) +: 68.00000 0.000000000000E+000 # Exc(2) +: 68.00000 -7.632385593747E+001 # Etot +: 68.00000 1.695596552054E-009 # Eadded +: 68.00000 -9.999999999720E+000 # Charge [system] +: 68.00000 -9.067985541465E-007 -8.267601946262E-001 1.318539449717E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 68.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 68.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 68.20000 9.178263009833E+000 # Enuc +: 68.20000 -1.230886908183E+002 # Ecore +: 68.20000 4.686153420593E+001 # Ecoul +: 68.20000 -9.274962334899E+000 # Exc(1) +: 68.20000 0.000000000000E+000 # Exc(2) +: 68.20000 -7.632385593746E+001 # Etot +: 68.20000 1.700414031802E-009 # Eadded +: 68.20000 -9.999999999720E+000 # Charge [system] +: 68.20000 -9.067985561819E-007 -8.267601946527E-001 1.270053242376E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 68.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 68.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 68.40000 9.178263009833E+000 # Enuc +: 68.40000 -1.230886908183E+002 # Ecore +: 68.40000 4.686153420596E+001 # Ecoul +: 68.40000 -9.274962334902E+000 # Exc(1) +: 68.40000 0.000000000000E+000 # Exc(2) +: 68.40000 -7.632385593746E+001 # Etot +: 68.40000 1.705089403004E-009 # Eadded +: 68.40000 -9.999999999719E+000 # Charge [system] +: 68.40000 -9.067985585698E-007 -8.267601946787E-001 1.216737581377E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 68.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 68.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 68.60000 9.178263009833E+000 # Enuc +: 68.60000 -1.230886908184E+002 # Ecore +: 68.60000 4.686153420598E+001 # Ecoul +: 68.60000 -9.274962334902E+000 # Exc(1) +: 68.60000 0.000000000000E+000 # Exc(2) +: 68.60000 -7.632385593745E+001 # Etot +: 68.60000 1.709906882752E-009 # Eadded +: 68.60000 -9.999999999719E+000 # Charge [system] +: 68.60000 -9.067985604099E-007 -8.267601947042E-001 1.158795664046E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 68.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 68.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 68.80000 9.178263009833E+000 # Enuc +: 68.80000 -1.230886908184E+002 # Ecore +: 68.80000 4.686153420601E+001 # Ecoul +: 68.80000 -9.274962334907E+000 # Exc(1) +: 68.80000 0.000000000000E+000 # Exc(2) +: 68.80000 -7.632385593745E+001 # Etot +: 68.80000 1.714596464808E-009 # Eadded +: 68.80000 -9.999999999719E+000 # Charge [system] +: 68.80000 -9.067985619323E-007 -8.267601947295E-001 1.096448278121E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 69.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 69.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 69.00000 9.178263009833E+000 # Enuc +: 69.00000 -1.230886908184E+002 # Ecore +: 69.00000 4.686153420603E+001 # Ecoul +: 69.00000 -9.274962334908E+000 # Exc(1) +: 69.00000 0.000000000000E+000 # Exc(2) +: 69.00000 -7.632385593745E+001 # Etot +: 69.00000 1.719399733702E-009 # Eadded +: 69.00000 -9.999999999719E+000 # Charge [system] +: 69.00000 -9.067985625537E-007 -8.267601947533E-001 1.029932959310E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 69.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 69.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 69.20000 9.178263009833E+000 # Enuc +: 69.20000 -1.230886908184E+002 # Ecore +: 69.20000 4.686153420606E+001 # Ecoul +: 69.20000 -9.274962334910E+000 # Exc(1) +: 69.20000 0.000000000000E+000 # Exc(2) +: 69.20000 -7.632385593744E+001 # Etot +: 69.20000 1.724075104903E-009 # Eadded +: 69.20000 -9.999999999718E+000 # Charge [system] +: 69.20000 -9.067985632433E-007 -8.267601947766E-001 9.595030864807E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 69.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 69.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 69.40000 9.178263009833E+000 # Enuc +: 69.40000 -1.230886908184E+002 # Ecore +: 69.40000 4.686153420609E+001 # Ecoul +: 69.40000 -9.274962334915E+000 # Exc(1) +: 69.40000 0.000000000000E+000 # Exc(2) +: 69.40000 -7.632385593744E+001 # Etot +: 69.40000 1.728778897814E-009 # Eadded +: 69.40000 -9.999999999718E+000 # Charge [system] +: 69.40000 -9.067985630826E-007 -8.267601947983E-001 8.854269180787E-007 # Dipole moment [system] +: 69.40000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 69.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 69.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 69.60000 9.178263009833E+000 # Enuc +: 69.60000 -1.230886908185E+002 # Ecore +: 69.60000 4.686153420611E+001 # Ecoul +: 69.60000 -9.274962334914E+000 # Exc(1) +: 69.60000 0.000000000000E+000 # Exc(2) +: 69.60000 -7.632385593743E+001 # Etot +: 69.60000 1.733539534143E-009 # Eadded +: 69.60000 -9.999999999718E+000 # Charge [system] +: 69.60000 -9.067985624942E-007 -8.267601948180E-001 8.079865681470E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 69.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 69.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 69.80000 9.178263009833E+000 # Enuc +: 69.80000 -1.230886908185E+002 # Ecore +: 69.80000 4.686153420614E+001 # Ecoul +: 69.80000 -9.274962334919E+000 # Exc(1) +: 69.80000 0.000000000000E+000 # Exc(2) +: 69.80000 -7.632385593743E+001 # Etot +: 69.80000 1.738285959618E-009 # Eadded +: 69.80000 -9.999999999718E+000 # Charge [system] +: 69.80000 -9.067985612158E-007 -8.267601948365E-001 7.274769330710E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 70.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 70.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 70.00000 9.178263009833E+000 # Enuc +: 70.00000 -1.230886908185E+002 # Ecore +: 70.00000 4.686153420615E+001 # Ecoul +: 70.00000 -9.274962334918E+000 # Exc(1) +: 70.00000 0.000000000000E+000 # Exc(2) +: 70.00000 -7.632385593742E+001 # Etot +: 70.00000 1.743018174238E-009 # Eadded +: 70.00000 -9.999999999717E+000 # Charge [system] +: 70.00000 -9.067985602760E-007 -8.267601948521E-001 6.442045687693E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 70.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 70.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 70.20000 9.178263009833E+000 # Enuc +: 70.20000 -1.230886908185E+002 # Ecore +: 70.20000 4.686153420617E+001 # Ecoul +: 70.20000 -9.274962334920E+000 # Exc(1) +: 70.20000 0.000000000000E+000 # Exc(2) +: 70.20000 -7.632385593742E+001 # Etot +: 70.20000 1.747736178004E-009 # Eadded +: 70.20000 -9.999999999717E+000 # Charge [system] +: 70.20000 -9.067985577369E-007 -8.267601948656E-001 5.584865226196E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 70.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 70.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 70.40000 9.178263009833E+000 # Enuc +: 70.40000 -1.230886908185E+002 # Ecore +: 70.40000 4.686153420618E+001 # Ecoul +: 70.40000 -9.274962334922E+000 # Exc(1) +: 70.40000 0.000000000000E+000 # Exc(2) +: 70.40000 -7.632385593741E+001 # Etot +: 70.40000 1.752468392624E-009 # Eadded +: 70.40000 -9.999999999717E+000 # Charge [system] +: 70.40000 -9.067985546442E-007 -8.267601948765E-001 4.706491270440E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 70.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 70.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 70.60000 9.178263009833E+000 # Enuc +: 70.60000 -1.230886908185E+002 # Ecore +: 70.60000 4.686153420618E+001 # Ecoul +: 70.60000 -9.274962334919E+000 # Exc(1) +: 70.60000 0.000000000000E+000 # Exc(2) +: 70.60000 -7.632385593741E+001 # Etot +: 70.60000 1.757172185535E-009 # Eadded +: 70.60000 -9.999999999717E+000 # Charge [system] +: 70.60000 -9.067985510283E-007 -8.267601948841E-001 3.810267568641E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 70.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 70.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 70.80000 9.178263009833E+000 # Enuc +: 70.80000 -1.230886908185E+002 # Ecore +: 70.80000 4.686153420619E+001 # Ecoul +: 70.80000 -9.274962334922E+000 # Exc(1) +: 70.80000 0.000000000000E+000 # Exc(2) +: 70.80000 -7.632385593740E+001 # Etot +: 70.80000 1.761847556736E-009 # Eadded +: 70.80000 -9.999999999716E+000 # Charge [system] +: 70.80000 -9.067985469821E-007 -8.267601948894E-001 2.899605565508E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 71.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 71.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 71.00000 9.178263009833E+000 # Enuc +: 71.00000 -1.230886908185E+002 # Ecore +: 71.00000 4.686153420618E+001 # Ecoul +: 71.00000 -9.274962334919E+000 # Exc(1) +: 71.00000 0.000000000000E+000 # Exc(2) +: 71.00000 -7.632385593740E+001 # Etot +: 71.00000 1.766608193066E-009 # Eadded +: 71.00000 -9.999999999716E+000 # Charge [system] +: 71.00000 -9.067985425224E-007 -8.267601948910E-001 1.977971415467E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 71.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 71.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 71.20000 9.178263009833E+000 # Enuc +: 71.20000 -1.230886908185E+002 # Ecore +: 71.20000 4.686153420617E+001 # Ecoul +: 71.20000 -9.274962334918E+000 # Exc(1) +: 71.20000 0.000000000000E+000 # Exc(2) +: 71.20000 -7.632385593739E+001 # Etot +: 71.20000 1.771383040250E-009 # Eadded +: 71.20000 -9.999999999716E+000 # Charge [system] +: 71.20000 -9.067985383066E-007 -8.267601948897E-001 1.048872789292E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 71.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 71.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 71.40000 9.178263009833E+000 # Enuc +: 71.40000 -1.230886908185E+002 # Ecore +: 71.40000 4.686153420617E+001 # Ecoul +: 71.40000 -9.274962334918E+000 # Exc(1) +: 71.40000 0.000000000000E+000 # Exc(2) +: 71.40000 -7.632385593739E+001 # Etot +: 71.40000 1.776115254870E-009 # Eadded +: 71.40000 -9.999999999716E+000 # Charge [system] +: 71.40000 -9.067985337720E-007 -8.267601948856E-001 1.158455317156E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 71.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 71.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 71.60000 9.178263009833E+000 # Enuc +: 71.60000 -1.230886908184E+002 # Ecore +: 71.60000 4.686153420614E+001 # Ecoul +: 71.60000 -9.274962334913E+000 # Exc(1) +: 71.60000 0.000000000000E+000 # Exc(2) +: 71.60000 -7.632385593738E+001 # Etot +: 71.60000 1.780804836926E-009 # Eadded +: 71.60000 -9.999999999715E+000 # Charge [system] +: 71.60000 -9.067985302592E-007 -8.267601948776E-001 -8.175598111807E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 71.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 71.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 71.80000 9.178263009833E+000 # Enuc +: 71.80000 -1.230886908184E+002 # Ecore +: 71.80000 4.686153420613E+001 # Ecoul +: 71.80000 -9.274962334913E+000 # Exc(1) +: 71.80000 0.000000000000E+000 # Exc(2) +: 71.80000 -7.632385593738E+001 # Etot +: 71.80000 1.785565473256E-009 # Eadded +: 71.80000 -9.999999999715E+000 # Charge [system] +: 71.80000 -9.067985271652E-007 -8.267601948673E-001 -1.747791488397E-007 # Dipole moment [system] +: 71.80000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 72.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 72.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 72.00000 9.178263009833E+000 # Enuc +: 72.00000 -1.230886908184E+002 # Ecore +: 72.00000 4.686153420611E+001 # Ecoul +: 72.00000 -9.274962334909E+000 # Exc(1) +: 72.00000 0.000000000000E+000 # Exc(2) +: 72.00000 -7.632385593737E+001 # Etot +: 72.00000 1.790269266166E-009 # Eadded +: 72.00000 -9.999999999715E+000 # Charge [system] +: 72.00000 -9.067985246203E-007 -8.267601948536E-001 -2.671310059233E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 72.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 72.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 72.20000 9.178263009833E+000 # Enuc +: 72.20000 -1.230886908184E+002 # Ecore +: 72.20000 4.686153420609E+001 # Ecoul +: 72.20000 -9.274962334906E+000 # Exc(1) +: 72.20000 0.000000000000E+000 # Exc(2) +: 72.20000 -7.632385593737E+001 # Etot +: 72.20000 1.794987269932E-009 # Eadded +: 72.20000 -9.999999999715E+000 # Charge [system] +: 72.20000 -9.067985226279E-007 -8.267601948371E-001 -3.584601877540E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 72.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 72.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 72.40000 9.178263009833E+000 # Enuc +: 72.40000 -1.230886908184E+002 # Ecore +: 72.40000 4.686153420607E+001 # Ecoul +: 72.40000 -9.274962334904E+000 # Exc(1) +: 72.40000 0.000000000000E+000 # Exc(2) +: 72.40000 -7.632385593737E+001 # Etot +: 72.40000 1.799662641133E-009 # Eadded +: 72.40000 -9.999999999714E+000 # Charge [system] +: 72.40000 -9.067985215139E-007 -8.267601948183E-001 -4.484192437444E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 72.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 72.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 72.60000 9.178263009833E+000 # Enuc +: 72.60000 -1.230886908183E+002 # Ecore +: 72.60000 4.686153420605E+001 # Ecoul +: 72.60000 -9.274962334900E+000 # Exc(1) +: 72.60000 0.000000000000E+000 # Exc(2) +: 72.60000 -7.632385593736E+001 # Etot +: 72.60000 1.804366434044E-009 # Eadded +: 72.60000 -9.999999999714E+000 # Charge [system] +: 72.60000 -9.067985215708E-007 -8.267601947964E-001 -5.366659603641E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 72.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 72.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 72.80000 9.178263009833E+000 # Enuc +: 72.80000 -1.230886908183E+002 # Ecore +: 72.80000 4.686153420603E+001 # Ecoul +: 72.80000 -9.274962334899E+000 # Exc(1) +: 72.80000 0.000000000000E+000 # Exc(2) +: 72.80000 -7.632385593736E+001 # Etot +: 72.80000 1.809112859519E-009 # Eadded +: 72.80000 -9.999999999714E+000 # Charge [system] +: 72.80000 -9.067985223226E-007 -8.267601947727E-001 -6.228646625729E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 73.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 73.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 73.00000 9.178263009833E+000 # Enuc +: 73.00000 -1.230886908183E+002 # Ecore +: 73.00000 4.686153420601E+001 # Ecoul +: 73.00000 -9.274962334896E+000 # Exc(1) +: 73.00000 0.000000000000E+000 # Exc(2) +: 73.00000 -7.632385593735E+001 # Etot +: 73.00000 1.813830863284E-009 # Eadded +: 73.00000 -9.999999999714E+000 # Charge [system] +: 73.00000 -9.067985238565E-007 -8.267601947467E-001 -7.066874909312E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 73.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 73.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 73.20000 9.178263009833E+000 # Enuc +: 73.20000 -1.230886908183E+002 # Ecore +: 73.20000 4.686153420599E+001 # Ecoul +: 73.20000 -9.274962334894E+000 # Exc(1) +: 73.20000 0.000000000000E+000 # Exc(2) +: 73.20000 -7.632385593735E+001 # Etot +: 73.20000 1.818506234486E-009 # Eadded +: 73.20000 -9.999999999713E+000 # Charge [system] +: 73.20000 -9.067985259919E-007 -8.267601947185E-001 -7.878156496604E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 73.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 73.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 73.40000 9.178263009833E+000 # Enuc +: 73.40000 -1.230886908183E+002 # Ecore +: 73.40000 4.686153420597E+001 # Ecoul +: 73.40000 -9.274962334892E+000 # Exc(1) +: 73.40000 0.000000000000E+000 # Exc(2) +: 73.40000 -7.632385593734E+001 # Etot +: 73.40000 1.823224238251E-009 # Eadded +: 73.40000 -9.999999999713E+000 # Charge [system] +: 73.40000 -9.067985285127E-007 -8.267601946890E-001 -8.659406160600E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 73.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 73.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 73.60000 9.178263009833E+000 # Enuc +: 73.60000 -1.230886908182E+002 # Ecore +: 73.60000 4.686153420596E+001 # Ecoul +: 73.60000 -9.274962334891E+000 # Exc(1) +: 73.60000 0.000000000000E+000 # Exc(2) +: 73.60000 -7.632385593734E+001 # Etot +: 73.60000 1.827984874581E-009 # Eadded +: 73.60000 -9.999999999713E+000 # Charge [system] +: 73.60000 -9.067985322762E-007 -8.267601946575E-001 -9.407653166755E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 73.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 73.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 73.80000 9.178263009833E+000 # Enuc +: 73.80000 -1.230886908182E+002 # Ecore +: 73.80000 4.686153420594E+001 # Ecoul +: 73.80000 -9.274962334888E+000 # Exc(1) +: 73.80000 0.000000000000E+000 # Exc(2) +: 73.80000 -7.632385593733E+001 # Etot +: 73.80000 1.832674456637E-009 # Eadded +: 73.80000 -9.999999999713E+000 # Charge [system] +: 73.80000 -9.067985364834E-007 -8.267601946246E-001 -1.012005256961E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 74.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 74.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 74.00000 9.178263009833E+000 # Enuc +: 74.00000 -1.230886908182E+002 # Ecore +: 74.00000 4.686153420593E+001 # Ecoul +: 74.00000 -9.274962334889E+000 # Exc(1) +: 74.00000 0.000000000000E+000 # Exc(2) +: 74.00000 -7.632385593733E+001 # Etot +: 74.00000 1.837406671257E-009 # Eadded +: 74.00000 -9.999999999712E+000 # Charge [system] +: 74.00000 -9.067985411568E-007 -8.267601945908E-001 -1.079389599739E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 74.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 74.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 74.20000 9.178263009833E+000 # Enuc +: 74.20000 -1.230886908182E+002 # Ecore +: 74.20000 4.686153420591E+001 # Ecoul +: 74.20000 -9.274962334886E+000 # Exc(1) +: 74.20000 0.000000000000E+000 # Exc(2) +: 74.20000 -7.632385593732E+001 # Etot +: 74.20000 1.842138885877E-009 # Eadded +: 74.20000 -9.999999999712E+000 # Charge [system] +: 74.20000 -9.067985458005E-007 -8.267601945553E-001 -1.142662198965E-006 # Dipole moment [system] +: 74.20000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 74.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 74.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 74.40000 9.178263009833E+000 # Enuc +: 74.40000 -1.230886908182E+002 # Ecore +: 74.40000 4.686153420589E+001 # Ecoul +: 74.40000 -9.274962334885E+000 # Exc(1) +: 74.40000 0.000000000000E+000 # Exc(2) +: 74.40000 -7.632385593732E+001 # Etot +: 74.40000 1.846856889642E-009 # Eadded +: 74.40000 -9.999999999712E+000 # Charge [system] +: 74.40000 -9.067985505379E-007 -8.267601945193E-001 -1.201582570918E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 74.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 74.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 74.60000 9.178263009833E+000 # Enuc +: 74.60000 -1.230886908181E+002 # Ecore +: 74.60000 4.686153420588E+001 # Ecoul +: 74.60000 -9.274962334886E+000 # Exc(1) +: 74.60000 0.000000000000E+000 # Exc(2) +: 74.60000 -7.632385593731E+001 # Etot +: 74.60000 1.851660158536E-009 # Eadded +: 74.60000 -9.999999999712E+000 # Charge [system] +: 74.60000 -9.067985550588E-007 -8.267601944823E-001 -1.255926807983E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 74.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 74.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 74.80000 9.178263009833E+000 # Enuc +: 74.80000 -1.230886908181E+002 # Ecore +: 74.80000 4.686153420585E+001 # Ecoul +: 74.80000 -9.274962334882E+000 # Exc(1) +: 74.80000 0.000000000000E+000 # Exc(2) +: 74.80000 -7.632385593731E+001 # Etot +: 74.80000 1.856349740592E-009 # Eadded +: 74.80000 -9.999999999711E+000 # Charge [system] +: 74.80000 -9.067985595040E-007 -8.267601944442E-001 -1.305488431616E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 75.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 75.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 75.00000 9.178263009833E+000 # Enuc +: 75.00000 -1.230886908181E+002 # Ecore +: 75.00000 4.686153420584E+001 # Ecoul +: 75.00000 -9.274962334883E+000 # Exc(1) +: 75.00000 0.000000000000E+000 # Exc(2) +: 75.00000 -7.632385593730E+001 # Etot +: 75.00000 1.861067744358E-009 # Eadded +: 75.00000 -9.999999999711E+000 # Charge [system] +: 75.00000 -9.067985628748E-007 -8.267601944062E-001 -1.350079175133E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 75.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 75.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 75.20000 9.178263009833E+000 # Enuc +: 75.20000 -1.230886908181E+002 # Ecore +: 75.20000 4.686153420581E+001 # Ecoul +: 75.20000 -9.274962334879E+000 # Exc(1) +: 75.20000 0.000000000000E+000 # Exc(2) +: 75.20000 -7.632385593730E+001 # Etot +: 75.20000 1.865856802397E-009 # Eadded +: 75.20000 -9.999999999711E+000 # Charge [system] +: 75.20000 -9.067985658183E-007 -8.267601943669E-001 -1.389529699013E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 75.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 75.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 75.40000 9.178263009833E+000 # Enuc +: 75.40000 -1.230886908180E+002 # Ecore +: 75.40000 4.686153420579E+001 # Ecoul +: 75.40000 -9.274962334878E+000 # Exc(1) +: 75.40000 0.000000000000E+000 # Exc(2) +: 75.40000 -7.632385593729E+001 # Etot +: 75.40000 1.870589017017E-009 # Eadded +: 75.40000 -9.999999999711E+000 # Charge [system] +: 75.40000 -9.067985676220E-007 -8.267601943279E-001 -1.423690234621E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 75.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 75.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 75.60000 9.178263009833E+000 # Enuc +: 75.60000 -1.230886908180E+002 # Ecore +: 75.60000 4.686153420576E+001 # Ecoul +: 75.60000 -9.274962334877E+000 # Exc(1) +: 75.60000 0.000000000000E+000 # Exc(2) +: 75.60000 -7.632385593729E+001 # Etot +: 75.60000 1.875235966509E-009 # Eadded +: 75.60000 -9.999999999710E+000 # Charge [system] +: 75.60000 -9.067985690808E-007 -8.267601942886E-001 -1.452431152372E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 75.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 75.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 75.80000 9.178263009833E+000 # Enuc +: 75.80000 -1.230886908180E+002 # Ecore +: 75.80000 4.686153420572E+001 # Ecoul +: 75.80000 -9.274962334871E+000 # Exc(1) +: 75.80000 0.000000000000E+000 # Exc(2) +: 75.80000 -7.632385593728E+001 # Etot +: 75.80000 1.880010813693E-009 # Eadded +: 75.80000 -9.999999999710E+000 # Charge [system] +: 75.80000 -9.067985692967E-007 -8.267601942490E-001 -1.475643453572E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 76.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 76.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 76.00000 9.178263009833E+000 # Enuc +: 76.00000 -1.230886908179E+002 # Ecore +: 76.00000 4.686153420570E+001 # Ecoul +: 76.00000 -9.274962334871E+000 # Exc(1) +: 76.00000 0.000000000000E+000 # Exc(2) +: 76.00000 -7.632385593728E+001 # Etot +: 76.00000 1.884799871732E-009 # Eadded +: 76.00000 -9.999999999710E+000 # Charge [system] +: 76.00000 -9.067985681327E-007 -8.267601942104E-001 -1.493239184441E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 76.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 76.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 76.20000 9.178263009833E+000 # Enuc +: 76.20000 -1.230886908179E+002 # Ecore +: 76.20000 4.686153420565E+001 # Ecoul +: 76.20000 -9.274962334865E+000 # Exc(1) +: 76.20000 0.000000000000E+000 # Exc(2) +: 76.20000 -7.632385593728E+001 # Etot +: 76.20000 1.889517875497E-009 # Eadded +: 76.20000 -9.999999999710E+000 # Charge [system] +: 76.20000 -9.067985669583E-007 -8.267601941716E-001 -1.505151768889E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 76.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 76.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 76.40000 9.178263009833E+000 # Enuc +: 76.40000 -1.230886908179E+002 # Ecore +: 76.40000 4.686153420561E+001 # Ecoul +: 76.40000 -9.274962334861E+000 # Exc(1) +: 76.40000 0.000000000000E+000 # Exc(2) +: 76.40000 -7.632385593727E+001 # Etot +: 76.40000 1.894278511827E-009 # Eadded +: 76.40000 -9.999999999709E+000 # Charge [system] +: 76.40000 -9.067985648979E-007 -8.267601941339E-001 -1.511336259628E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 76.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 76.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 76.60000 9.178263009833E+000 # Enuc +: 76.60000 -1.230886908178E+002 # Ecore +: 76.60000 4.686153420557E+001 # Ecoul +: 76.60000 -9.274962334859E+000 # Exc(1) +: 76.60000 0.000000000000E+000 # Exc(2) +: 76.60000 -7.632385593727E+001 # Etot +: 76.60000 1.899039148157E-009 # Eadded +: 76.60000 -9.999999999709E+000 # Charge [system] +: 76.60000 -9.067985628123E-007 -8.267601940976E-001 -1.511769509131E-006 # Dipole moment [system] +: 76.60000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 76.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 76.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 76.80000 9.178263009833E+000 # Enuc +: 76.80000 -1.230886908178E+002 # Ecore +: 76.80000 4.686153420552E+001 # Ecoul +: 76.80000 -9.274962334851E+000 # Exc(1) +: 76.80000 0.000000000000E+000 # Exc(2) +: 76.80000 -7.632385593726E+001 # Etot +: 76.80000 1.903799784486E-009 # Eadded +: 76.80000 -9.999999999709E+000 # Charge [system] +: 76.80000 -9.067985602687E-007 -8.267601940621E-001 -1.506450255961E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 77.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 77.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 77.00000 9.178263009833E+000 # Enuc +: 77.00000 -1.230886908177E+002 # Ecore +: 77.00000 4.686153420548E+001 # Ecoul +: 77.00000 -9.274962334849E+000 # Exc(1) +: 77.00000 0.000000000000E+000 # Exc(2) +: 77.00000 -7.632385593726E+001 # Etot +: 77.00000 1.908446733978E-009 # Eadded +: 77.00000 -9.999999999709E+000 # Charge [system] +: 77.00000 -9.067985571839E-007 -8.267601940291E-001 -1.495399126587E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 77.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 77.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 77.20000 9.178263009833E+000 # Enuc +: 77.20000 -1.230886908177E+002 # Ecore +: 77.20000 4.686153420543E+001 # Ecoul +: 77.20000 -9.274962334842E+000 # Exc(1) +: 77.20000 0.000000000000E+000 # Exc(2) +: 77.20000 -7.632385593725E+001 # Etot +: 77.20000 1.913264213727E-009 # Eadded +: 77.20000 -9.999999999708E+000 # Charge [system] +: 77.20000 -9.067985549808E-007 -8.267601939979E-001 -1.478658557139E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 77.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 77.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 77.40000 9.178263009833E+000 # Enuc +: 77.40000 -1.230886908176E+002 # Ecore +: 77.40000 4.686153420539E+001 # Ecoul +: 77.40000 -9.274962334837E+000 # Exc(1) +: 77.40000 0.000000000000E+000 # Exc(2) +: 77.40000 -7.632385593725E+001 # Etot +: 77.40000 1.917953795783E-009 # Eadded +: 77.40000 -9.999999999708E+000 # Charge [system] +: 77.40000 -9.067985526007E-007 -8.267601939693E-001 -1.456292630541E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 77.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 77.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 77.60000 9.178263009833E+000 # Enuc +: 77.60000 -1.230886908176E+002 # Ecore +: 77.60000 4.686153420535E+001 # Ecoul +: 77.60000 -9.274962334833E+000 # Exc(1) +: 77.60000 0.000000000000E+000 # Exc(2) +: 77.60000 -7.632385593724E+001 # Etot +: 77.60000 1.922714432112E-009 # Eadded +: 77.60000 -9.999999999708E+000 # Charge [system] +: 77.60000 -9.067985507275E-007 -8.267601939440E-001 -1.428386830243E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 77.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 77.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 77.80000 9.178263009833E+000 # Enuc +: 77.80000 -1.230886908176E+002 # Ecore +: 77.80000 4.686153420531E+001 # Ecoul +: 77.80000 -9.274962334827E+000 # Exc(1) +: 77.80000 0.000000000000E+000 # Exc(2) +: 77.80000 -7.632385593724E+001 # Etot +: 77.80000 1.927446646732E-009 # Eadded +: 77.80000 -9.999999999708E+000 # Charge [system] +: 77.80000 -9.067985494360E-007 -8.267601939215E-001 -1.395047713429E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 78.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 78.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 78.00000 9.178263009833E+000 # Enuc +: 78.00000 -1.230886908175E+002 # Ecore +: 78.00000 4.686153420528E+001 # Ecoul +: 78.00000 -9.274962334824E+000 # Exc(1) +: 78.00000 0.000000000000E+000 # Exc(2) +: 78.00000 -7.632385593723E+001 # Etot +: 78.00000 1.932107807079E-009 # Eadded +: 78.00000 -9.999999999707E+000 # Charge [system] +: 78.00000 -9.067985485345E-007 -8.267601939032E-001 -1.356402504433E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 78.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 78.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 78.20000 9.178263009833E+000 # Enuc +: 78.20000 -1.230886908175E+002 # Ecore +: 78.20000 4.686153420525E+001 # Ecoul +: 78.20000 -9.274962334820E+000 # Exc(1) +: 78.20000 0.000000000000E+000 # Exc(2) +: 78.20000 -7.632385593723E+001 # Etot +: 78.20000 1.936811599990E-009 # Eadded +: 78.20000 -9.999999999707E+000 # Charge [system] +: 78.20000 -9.067985484109E-007 -8.267601938888E-001 -1.312598610629E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 78.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 78.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 78.40000 9.178263009833E+000 # Enuc +: 78.40000 -1.230886908175E+002 # Ecore +: 78.40000 4.686153420523E+001 # Ecoul +: 78.40000 -9.274962334817E+000 # Exc(1) +: 78.40000 0.000000000000E+000 # Exc(2) +: 78.40000 -7.632385593722E+001 # Etot +: 78.40000 1.941415916917E-009 # Eadded +: 78.40000 -9.999999999707E+000 # Charge [system] +: 78.40000 -9.067985487225E-007 -8.267601938786E-001 -1.263803058091E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 78.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 78.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 78.60000 9.178263009833E+000 # Enuc +: 78.60000 -1.230886908174E+002 # Ecore +: 78.60000 4.686153420521E+001 # Ecoul +: 78.60000 -9.274962334815E+000 # Exc(1) +: 78.60000 0.000000000000E+000 # Exc(2) +: 78.60000 -7.632385593722E+001 # Etot +: 78.60000 1.946190764102E-009 # Eadded +: 78.60000 -9.999999999707E+000 # Charge [system] +: 78.60000 -9.067985499193E-007 -8.267601938734E-001 -1.210201855018E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 78.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 78.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 78.80000 9.178263009833E+000 # Enuc +: 78.80000 -1.230886908174E+002 # Ecore +: 78.80000 4.686153420520E+001 # Ecoul +: 78.80000 -9.274962334813E+000 # Exc(1) +: 78.80000 0.000000000000E+000 # Exc(2) +: 78.80000 -7.632385593721E+001 # Etot +: 78.80000 1.950965611286E-009 # Eadded +: 78.80000 -9.999999999706E+000 # Charge [system] +: 78.80000 -9.067985514596E-007 -8.267601938726E-001 -1.151999284320E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 79.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 79.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 79.00000 9.178263009833E+000 # Enuc +: 79.00000 -1.230886908174E+002 # Ecore +: 79.00000 4.686153420520E+001 # Ecoul +: 79.00000 -9.274962334812E+000 # Exc(1) +: 79.00000 0.000000000000E+000 # Exc(2) +: 79.00000 -7.632385593721E+001 # Etot +: 79.00000 1.955712036761E-009 # Eadded +: 79.00000 -9.999999999706E+000 # Charge [system] +: 79.00000 -9.067985539837E-007 -8.267601938770E-001 -1.089417123399E-006 # Dipole moment [system] +: 79.00000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 79.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 79.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 79.20000 9.178263009833E+000 # Enuc +: 79.20000 -1.230886908174E+002 # Ecore +: 79.20000 4.686153420521E+001 # Ecoul +: 79.20000 -9.274962334813E+000 # Exc(1) +: 79.20000 0.000000000000E+000 # Exc(2) +: 79.20000 -7.632385593720E+001 # Etot +: 79.20000 1.960358986253E-009 # Eadded +: 79.20000 -9.999999999706E+000 # Charge [system] +: 79.20000 -9.067985567274E-007 -8.267601938865E-001 -1.022693800097E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 79.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 79.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 79.40000 9.178263009833E+000 # Enuc +: 79.40000 -1.230886908174E+002 # Ecore +: 79.40000 4.686153420522E+001 # Ecoul +: 79.40000 -9.274962334813E+000 # Exc(1) +: 79.40000 0.000000000000E+000 # Exc(2) +: 79.40000 -7.632385593720E+001 # Etot +: 79.40000 1.965091200873E-009 # Eadded +: 79.40000 -9.999999999706E+000 # Charge [system] +: 79.40000 -9.067985601941E-007 -8.267601939006E-001 -9.520834829519E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 79.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 79.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 79.60000 9.178263009833E+000 # Enuc +: 79.60000 -1.230886908175E+002 # Ecore +: 79.60000 4.686153420525E+001 # Ecoul +: 79.60000 -9.274962334815E+000 # Exc(1) +: 79.60000 0.000000000000E+000 # Exc(2) +: 79.60000 -7.632385593720E+001 # Etot +: 79.60000 1.969780782929E-009 # Eadded +: 79.60000 -9.999999999706E+000 # Charge [system] +: 79.60000 -9.067985634375E-007 -8.267601939200E-001 -8.778551142408E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 79.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 79.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 79.80000 9.178263009833E+000 # Enuc +: 79.80000 -1.230886908175E+002 # Ecore +: 79.80000 4.686153420528E+001 # Ecoul +: 79.80000 -9.274962334819E+000 # Exc(1) +: 79.80000 0.000000000000E+000 # Exc(2) +: 79.80000 -7.632385593719E+001 # Etot +: 79.80000 1.974555630113E-009 # Eadded +: 79.80000 -9.999999999705E+000 # Charge [system] +: 79.80000 -9.067985661723E-007 -8.267601939440E-001 -8.002913860838E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 80.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 80.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 80.00000 9.178263009833E+000 # Enuc +: 80.00000 -1.230886908175E+002 # Ecore +: 80.00000 4.686153420531E+001 # Ecoul +: 80.00000 -9.274962334820E+000 # Exc(1) +: 80.00000 0.000000000000E+000 # Exc(2) +: 80.00000 -7.632385593719E+001 # Etot +: 80.00000 1.979358899007E-009 # Eadded +: 80.00000 -9.999999999705E+000 # Charge [system] +: 80.00000 -9.067985691552E-007 -8.267601939723E-001 -7.196876624616E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 80.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 80.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 80.20000 9.178263009833E+000 # Enuc +: 80.20000 -1.230886908175E+002 # Ecore +: 80.20000 4.686153420536E+001 # Ecoul +: 80.20000 -9.274962334827E+000 # Exc(1) +: 80.20000 0.000000000000E+000 # Exc(2) +: 80.20000 -7.632385593718E+001 # Etot +: 80.20000 1.984062691918E-009 # Eadded +: 80.20000 -9.999999999705E+000 # Charge [system] +: 80.20000 -9.067985710091E-007 -8.267601940053E-001 -6.363508549611E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 80.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 80.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 80.40000 9.178263009833E+000 # Enuc +: 80.40000 -1.230886908176E+002 # Ecore +: 80.40000 4.686153420540E+001 # Ecoul +: 80.40000 -9.274962334830E+000 # Exc(1) +: 80.40000 0.000000000000E+000 # Exc(2) +: 80.40000 -7.632385593718E+001 # Etot +: 80.40000 1.988752273974E-009 # Eadded +: 80.40000 -9.999999999705E+000 # Charge [system] +: 80.40000 -9.067985731637E-007 -8.267601940415E-001 -5.505982542494E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 80.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 80.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 80.60000 9.178263009833E+000 # Enuc +: 80.60000 -1.230886908176E+002 # Ecore +: 80.60000 4.686153420546E+001 # Ecoul +: 80.60000 -9.274962334834E+000 # Exc(1) +: 80.60000 0.000000000000E+000 # Exc(2) +: 80.60000 -7.632385593717E+001 # Etot +: 80.60000 1.993470277739E-009 # Eadded +: 80.60000 -9.999999999704E+000 # Charge [system] +: 80.60000 -9.067985742561E-007 -8.267601940816E-001 -4.627563223887E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 80.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 80.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 80.80000 9.178263009833E+000 # Enuc +: 80.80000 -1.230886908177E+002 # Ecore +: 80.80000 4.686153420551E+001 # Ecoul +: 80.80000 -9.274962334841E+000 # Exc(1) +: 80.80000 0.000000000000E+000 # Exc(2) +: 80.80000 -7.632385593717E+001 # Etot +: 80.80000 1.998202492359E-009 # Eadded +: 80.80000 -9.999999999704E+000 # Charge [system] +: 80.80000 -9.067985745427E-007 -8.267601941245E-001 -3.731594495186E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 81.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 81.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 81.00000 9.178263009833E+000 # Enuc +: 81.00000 -1.230886908177E+002 # Ecore +: 81.00000 4.686153420556E+001 # Ecoul +: 81.00000 -9.274962334843E+000 # Exc(1) +: 81.00000 0.000000000000E+000 # Exc(2) +: 81.00000 -7.632385593716E+001 # Etot +: 81.00000 2.002948917834E-009 # Eadded +: 81.00000 -9.999999999704E+000 # Charge [system] +: 81.00000 -9.067985741881E-007 -8.267601941693E-001 -2.821486805969E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 81.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 81.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 81.20000 9.178263009833E+000 # Enuc +: 81.20000 -1.230886908178E+002 # Ecore +: 81.20000 4.686153420562E+001 # Ecoul +: 81.20000 -9.274962334852E+000 # Exc(1) +: 81.20000 0.000000000000E+000 # Exc(2) +: 81.20000 -7.632385593716E+001 # Etot +: 81.20000 2.007709554164E-009 # Eadded +: 81.20000 -9.999999999704E+000 # Charge [system] +: 81.20000 -9.067985724284E-007 -8.267601942167E-001 -1.900704185425E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 81.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 81.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 81.40000 9.178263009833E+000 # Enuc +: 81.40000 -1.230886908178E+002 # Ecore +: 81.40000 4.686153420567E+001 # Ecoul +: 81.40000 -9.274962334854E+000 # Exc(1) +: 81.40000 0.000000000000E+000 # Exc(2) +: 81.40000 -7.632385593715E+001 # Etot +: 81.40000 2.012484401348E-009 # Eadded +: 81.40000 -9.999999999703E+000 # Charge [system] +: 81.40000 -9.067985699757E-007 -8.267601942648E-001 -9.727510463621E-008 # Dipole moment [system] +: 81.40000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 81.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 81.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 81.60000 9.178263009833E+000 # Enuc +: 81.60000 -1.230886908178E+002 # Ecore +: 81.60000 4.686153420572E+001 # Ecoul +: 81.60000 -9.274962334859E+000 # Exc(1) +: 81.60000 0.000000000000E+000 # Exc(2) +: 81.60000 -7.632385593715E+001 # Etot +: 81.60000 2.017188194259E-009 # Eadded +: 81.60000 -9.999999999703E+000 # Charge [system] +: 81.60000 -9.067985665886E-007 -8.267601943139E-001 -4.115884805411E-009 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 81.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 81.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 81.80000 9.178263009833E+000 # Enuc +: 81.80000 -1.230886908179E+002 # Ecore +: 81.80000 4.686153420577E+001 # Ecoul +: 81.80000 -9.274962334865E+000 # Exc(1) +: 81.80000 0.000000000000E+000 # Exc(2) +: 81.80000 -7.632385593714E+001 # Etot +: 81.80000 2.021920408879E-009 # Eadded +: 81.80000 -9.999999999703E+000 # Charge [system] +: 81.80000 -9.067985621452E-007 -8.267601943633E-001 8.905273374527E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 82.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 82.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 82.00000 9.178263009833E+000 # Enuc +: 82.00000 -1.230886908179E+002 # Ecore +: 82.00000 4.686153420580E+001 # Ecoul +: 82.00000 -9.274962334865E+000 # Exc(1) +: 82.00000 0.000000000000E+000 # Exc(2) +: 82.00000 -7.632385593714E+001 # Etot +: 82.00000 2.026666834354E-009 # Eadded +: 82.00000 -9.999999999703E+000 # Charge [system] +: 82.00000 -9.067985579208E-007 -8.267601944119E-001 1.818762322200E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 82.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 82.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 82.20000 9.178263009833E+000 # Enuc +: 82.20000 -1.230886908179E+002 # Ecore +: 82.20000 4.686153420585E+001 # Ecoul +: 82.20000 -9.274962334872E+000 # Exc(1) +: 82.20000 0.000000000000E+000 # Exc(2) +: 82.20000 -7.632385593713E+001 # Etot +: 82.20000 2.031399048974E-009 # Eadded +: 82.20000 -9.999999999702E+000 # Charge [system] +: 82.20000 -9.067985524979E-007 -8.267601944603E-001 2.740014284611E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 82.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 82.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 82.40000 9.178263009833E+000 # Enuc +: 82.40000 -1.230886908180E+002 # Ecore +: 82.40000 4.686153420588E+001 # Ecoul +: 82.40000 -9.274962334872E+000 # Exc(1) +: 82.40000 0.000000000000E+000 # Exc(2) +: 82.40000 -7.632385593713E+001 # Etot +: 82.40000 2.036173896158E-009 # Eadded +: 82.40000 -9.999999999702E+000 # Charge [system] +: 82.40000 -9.067985471244E-007 -8.267601945069E-001 3.650778216195E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + mat_is_same: || A - B || = 9.0049070036571604E-008 +rt_tddft_checkpoint: F not Hermitian vs tolerance 1.00E-08 + mat_is_same: || A - B || = 8.7214588710688639E-008 +rt_tddft_checkpoint: F' not Hermitian vs tolerance 1.00E-08 +: 82.60000 ### WARNING: CHECKS FAILED ### +: 82.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 82.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 82.60000 9.178263009833E+000 # Enuc +: 82.60000 -1.230886908180E+002 # Ecore +: 82.60000 4.686153420590E+001 # Ecoul +: 82.60000 -9.274962334874E+000 # Exc(1) +: 82.60000 0.000000000000E+000 # Exc(2) +: 82.60000 -7.632385593712E+001 # Etot +: 82.60000 2.040891899924E-009 # Eadded +: 82.60000 -9.999999999702E+000 # Charge [system] +: 82.60000 -9.067985421497E-007 -8.267601945520E-001 4.547589251335E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 82.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 82.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 82.80000 9.178263009833E+000 # Enuc +: 82.80000 -1.230886908180E+002 # Ecore +: 82.80000 4.686153420593E+001 # Ecoul +: 82.80000 -9.274962334876E+000 # Exc(1) +: 82.80000 0.000000000000E+000 # Exc(2) +: 82.80000 -7.632385593712E+001 # Etot +: 82.80000 2.045638325399E-009 # Eadded +: 82.80000 -9.999999999702E+000 # Charge [system] +: 82.80000 -9.067985362686E-007 -8.267601945954E-001 5.427031752752E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 83.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 83.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 83.00000 9.178263009833E+000 # Enuc +: 83.00000 -1.230886908180E+002 # Ecore +: 83.00000 4.686153420594E+001 # Ecoul +: 83.00000 -9.274962334874E+000 # Exc(1) +: 83.00000 0.000000000000E+000 # Exc(2) +: 83.00000 -7.632385593711E+001 # Etot +: 83.00000 2.050327907455E-009 # Eadded +: 83.00000 -9.999999999701E+000 # Charge [system] +: 83.00000 -9.067985319978E-007 -8.267601946358E-001 6.285770483756E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 83.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 83.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 83.20000 9.178263009833E+000 # Enuc +: 83.20000 -1.230886908180E+002 # Ecore +: 83.20000 4.686153420596E+001 # Ecoul +: 83.20000 -9.274962334877E+000 # Exc(1) +: 83.20000 0.000000000000E+000 # Exc(2) +: 83.20000 -7.632385593711E+001 # Etot +: 83.20000 2.055088543784E-009 # Eadded +: 83.20000 -9.999999999701E+000 # Charge [system] +: 83.20000 -9.067985267871E-007 -8.267601946742E-001 7.120532668301E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 83.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 83.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 83.40000 9.178263009833E+000 # Enuc +: 83.40000 -1.230886908180E+002 # Ecore +: 83.40000 4.686153420596E+001 # Ecoul +: 83.40000 -9.274962334875E+000 # Exc(1) +: 83.40000 0.000000000000E+000 # Exc(2) +: 83.40000 -7.632385593710E+001 # Etot +: 83.40000 2.059806547550E-009 # Eadded +: 83.40000 -9.999999999701E+000 # Charge [system] +: 83.40000 -9.067985233734E-007 -8.267601947096E-001 7.928143626545E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 83.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 83.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 83.60000 9.178263009833E+000 # Enuc +: 83.60000 -1.230886908180E+002 # Ecore +: 83.60000 4.686153420597E+001 # Ecoul +: 83.60000 -9.274962334874E+000 # Exc(1) +: 83.60000 0.000000000000E+000 # Exc(2) +: 83.60000 -7.632385593710E+001 # Etot +: 83.60000 2.064581394734E-009 # Eadded +: 83.60000 -9.999999999701E+000 # Charge [system] +: 83.60000 -9.067985211527E-007 -8.267601947419E-001 8.705532437551E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 83.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 83.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 83.80000 9.178263009833E+000 # Enuc +: 83.80000 -1.230886908180E+002 # Ecore +: 83.80000 4.686153420597E+001 # Ecoul +: 83.80000 -9.274962334873E+000 # Exc(1) +: 83.80000 0.000000000000E+000 # Exc(2) +: 83.80000 -7.632385593710E+001 # Etot +: 83.80000 2.069299398499E-009 # Eadded +: 83.80000 -9.999999999700E+000 # Charge [system] +: 83.80000 -9.067985196493E-007 -8.267601947718E-001 9.449743115538E-007 # Dipole moment [system] +: 83.80000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 84.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 84.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 84.00000 9.178263009833E+000 # Enuc +: 84.00000 -1.230886908180E+002 # Ecore +: 84.00000 4.686153420596E+001 # Ecoul +: 84.00000 -9.274962334871E+000 # Exc(1) +: 84.00000 0.000000000000E+000 # Exc(2) +: 84.00000 -7.632385593709E+001 # Etot +: 84.00000 2.074031613120E-009 # Eadded +: 84.00000 -9.999999999700E+000 # Charge [system] +: 84.00000 -9.067985197486E-007 -8.267601947980E-001 1.015794622406E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 84.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 84.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 84.20000 9.178263009833E+000 # Enuc +: 84.20000 -1.230886908180E+002 # Ecore +: 84.20000 4.686153420596E+001 # Ecoul +: 84.20000 -9.274962334869E+000 # Exc(1) +: 84.20000 0.000000000000E+000 # Exc(2) +: 84.20000 -7.632385593709E+001 # Etot +: 84.20000 2.078792249449E-009 # Eadded +: 84.20000 -9.999999999700E+000 # Charge [system] +: 84.20000 -9.067985201012E-007 -8.267601948216E-001 1.082744946276E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 84.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 84.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 84.40000 9.178263009833E+000 # Enuc +: 84.40000 -1.230886908180E+002 # Ecore +: 84.40000 4.686153420596E+001 # Ecoul +: 84.40000 -9.274962334868E+000 # Exc(1) +: 84.40000 0.000000000000E+000 # Exc(2) +: 84.40000 -7.632385593708E+001 # Etot +: 84.40000 2.083524464069E-009 # Eadded +: 84.40000 -9.999999999700E+000 # Charge [system] +: 84.40000 -9.067985214855E-007 -8.267601948422E-001 1.145570784660E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 84.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 84.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 84.60000 9.178263009833E+000 # Enuc +: 84.60000 -1.230886908180E+002 # Ecore +: 84.60000 4.686153420595E+001 # Ecoul +: 84.60000 -9.274962334866E+000 # Exc(1) +: 84.60000 0.000000000000E+000 # Exc(2) +: 84.60000 -7.632385593708E+001 # Etot +: 84.60000 2.088228256980E-009 # Eadded +: 84.60000 -9.999999999699E+000 # Charge [system] +: 84.60000 -9.067985239855E-007 -8.267601948595E-001 1.204033360961E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 84.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 84.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 84.80000 9.178263009833E+000 # Enuc +: 84.80000 -1.230886908180E+002 # Ecore +: 84.80000 4.686153420594E+001 # Ecoul +: 84.80000 -9.274962334864E+000 # Exc(1) +: 84.80000 0.000000000000E+000 # Exc(2) +: 84.80000 -7.632385593707E+001 # Etot +: 84.80000 2.092903628181E-009 # Eadded +: 84.80000 -9.999999999699E+000 # Charge [system] +: 84.80000 -9.067985269535E-007 -8.267601948744E-001 1.257910509711E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 85.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 85.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 85.00000 9.178263009833E+000 # Enuc +: 85.00000 -1.230886908180E+002 # Ecore +: 85.00000 4.686153420594E+001 # Ecoul +: 85.00000 -9.274962334864E+000 # Exc(1) +: 85.00000 0.000000000000E+000 # Exc(2) +: 85.00000 -7.632385593707E+001 # Etot +: 85.00000 2.097635842802E-009 # Eadded +: 85.00000 -9.999999999699E+000 # Charge [system] +: 85.00000 -9.067985308414E-007 -8.267601948862E-001 1.306997526686E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 85.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 85.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 85.20000 9.178263009833E+000 # Enuc +: 85.20000 -1.230886908180E+002 # Ecore +: 85.20000 4.686153420593E+001 # Ecoul +: 85.20000 -9.274962334861E+000 # Exc(1) +: 85.20000 0.000000000000E+000 # Exc(2) +: 85.20000 -7.632385593706E+001 # Etot +: 85.20000 2.102368057422E-009 # Eadded +: 85.20000 -9.999999999699E+000 # Charge [system] +: 85.20000 -9.067985351544E-007 -8.267601948952E-001 1.351107955720E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 85.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 85.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 85.40000 9.178263009833E+000 # Enuc +: 85.40000 -1.230886908180E+002 # Ecore +: 85.40000 4.686153420593E+001 # Ecoul +: 85.40000 -9.274962334862E+000 # Exc(1) +: 85.40000 0.000000000000E+000 # Exc(2) +: 85.40000 -7.632385593706E+001 # Etot +: 85.40000 2.107100272042E-009 # Eadded +: 85.40000 -9.999999999698E+000 # Charge [system] +: 85.40000 -9.067985391371E-007 -8.267601949020E-001 1.390074281961E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 85.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 85.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 85.60000 9.178263009833E+000 # Enuc +: 85.60000 -1.230886908179E+002 # Ecore +: 85.60000 4.686153420592E+001 # Ecoul +: 85.60000 -9.274962334859E+000 # Exc(1) +: 85.60000 0.000000000000E+000 # Exc(2) +: 85.60000 -7.632385593705E+001 # Etot +: 85.60000 2.111832486662E-009 # Eadded +: 85.60000 -9.999999999698E+000 # Charge [system] +: 85.60000 -9.067985441557E-007 -8.267601949056E-001 1.423748578182E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 85.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 85.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 85.80000 9.178263009833E+000 # Enuc +: 85.80000 -1.230886908179E+002 # Ecore +: 85.80000 4.686153420592E+001 # Ecoul +: 85.80000 -9.274962334859E+000 # Exc(1) +: 85.80000 0.000000000000E+000 # Exc(2) +: 85.80000 -7.632385593705E+001 # Etot +: 85.80000 2.116564701282E-009 # Eadded +: 85.80000 -9.999999999698E+000 # Charge [system] +: 85.80000 -9.067985481464E-007 -8.267601949073E-001 1.452003068750E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 86.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 86.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 86.00000 9.178263009833E+000 # Enuc +: 86.00000 -1.230886908179E+002 # Ecore +: 86.00000 4.686153420592E+001 # Ecoul +: 86.00000 -9.274962334860E+000 # Exc(1) +: 86.00000 0.000000000000E+000 # Exc(2) +: 86.00000 -7.632385593704E+001 # Etot +: 86.00000 2.121211650774E-009 # Eadded +: 86.00000 -9.999999999698E+000 # Charge [system] +: 86.00000 -9.067985518679E-007 -8.267601949063E-001 1.474730603233E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 86.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 86.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 86.20000 9.178263009833E+000 # Enuc +: 86.20000 -1.230886908179E+002 # Ecore +: 86.20000 4.686153420591E+001 # Ecoul +: 86.20000 -9.274962334857E+000 # Exc(1) +: 86.20000 0.000000000000E+000 # Exc(2) +: 86.20000 -7.632385593704E+001 # Etot +: 86.20000 2.125943865394E-009 # Eadded +: 86.20000 -9.999999999697E+000 # Charge [system] +: 86.20000 -9.067985551900E-007 -8.267601949026E-001 1.491845072347E-006 # Dipole moment [system] +: 86.20000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 86.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 86.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 86.40000 9.178263009833E+000 # Enuc +: 86.40000 -1.230886908179E+002 # Ecore +: 86.40000 4.686153420591E+001 # Ecoul +: 86.40000 -9.274962334860E+000 # Exc(1) +: 86.40000 0.000000000000E+000 # Exc(2) +: 86.40000 -7.632385593703E+001 # Etot +: 86.40000 2.130732923433E-009 # Eadded +: 86.40000 -9.999999999697E+000 # Charge [system] +: 86.40000 -9.067985573875E-007 -8.267601948971E-001 1.503281731338E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 86.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 86.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 86.60000 9.178263009833E+000 # Enuc +: 86.60000 -1.230886908179E+002 # Ecore +: 86.60000 4.686153420590E+001 # Ecoul +: 86.60000 -9.274962334857E+000 # Exc(1) +: 86.60000 0.000000000000E+000 # Exc(2) +: 86.60000 -7.632385593703E+001 # Etot +: 86.60000 2.135507770618E-009 # Eadded +: 86.60000 -9.999999999697E+000 # Charge [system] +: 86.60000 -9.067985586261E-007 -8.267601948887E-001 1.508997441835E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 86.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 86.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 86.80000 9.178263009833E+000 # Enuc +: 86.80000 -1.230886908179E+002 # Ecore +: 86.80000 4.686153420590E+001 # Ecoul +: 86.80000 -9.274962334857E+000 # Exc(1) +: 86.80000 0.000000000000E+000 # Exc(2) +: 86.80000 -7.632385593702E+001 # Etot +: 86.80000 2.140254196092E-009 # Eadded +: 86.80000 -9.999999999697E+000 # Charge [system] +: 86.80000 -9.067985594401E-007 -8.267601948783E-001 1.508970843080E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 87.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 87.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 87.00000 9.178263009833E+000 # Enuc +: 87.00000 -1.230886908179E+002 # Ecore +: 87.00000 4.686153420590E+001 # Ecoul +: 87.00000 -9.274962334859E+000 # Exc(1) +: 87.00000 0.000000000000E+000 # Exc(2) +: 87.00000 -7.632385593702E+001 # Etot +: 87.00000 2.144972199858E-009 # Eadded +: 87.00000 -9.999999999696E+000 # Charge [system] +: 87.00000 -9.067985592603E-007 -8.267601948656E-001 1.503202421971E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 87.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 87.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 87.20000 9.178263009833E+000 # Enuc +: 87.20000 -1.230886908179E+002 # Ecore +: 87.20000 4.686153420588E+001 # Ecoul +: 87.20000 -9.274962334854E+000 # Exc(1) +: 87.20000 0.000000000000E+000 # Exc(2) +: 87.20000 -7.632385593702E+001 # Etot +: 87.20000 2.149690203623E-009 # Eadded +: 87.20000 -9.999999999696E+000 # Charge [system] +: 87.20000 -9.067985581186E-007 -8.267601948502E-001 1.491714511862E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 87.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 87.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 87.40000 9.178263009833E+000 # Enuc +: 87.40000 -1.230886908179E+002 # Ecore +: 87.40000 4.686153420588E+001 # Ecoul +: 87.40000 -9.274962334857E+000 # Exc(1) +: 87.40000 0.000000000000E+000 # Exc(2) +: 87.40000 -7.632385593701E+001 # Etot +: 87.40000 2.154493472517E-009 # Eadded +: 87.40000 -9.999999999696E+000 # Charge [system] +: 87.40000 -9.067985560663E-007 -8.267601948333E-001 1.474551212756E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 87.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 87.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 87.60000 9.178263009833E+000 # Enuc +: 87.60000 -1.230886908178E+002 # Ecore +: 87.60000 4.686153420586E+001 # Ecoul +: 87.60000 -9.274962334853E+000 # Exc(1) +: 87.60000 0.000000000000E+000 # Exc(2) +: 87.60000 -7.632385593701E+001 # Etot +: 87.60000 2.159239897992E-009 # Eadded +: 87.60000 -9.999999999696E+000 # Charge [system] +: 87.60000 -9.067985534968E-007 -8.267601948135E-001 1.451778213946E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 87.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 87.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 87.80000 9.178263009833E+000 # Enuc +: 87.80000 -1.230886908178E+002 # Ecore +: 87.80000 4.686153420584E+001 # Ecoul +: 87.80000 -9.274962334852E+000 # Exc(1) +: 87.80000 0.000000000000E+000 # Exc(2) +: 87.80000 -7.632385593700E+001 # Etot +: 87.80000 2.163929480048E-009 # Eadded +: 87.80000 -9.999999999695E+000 # Charge [system] +: 87.80000 -9.067985508755E-007 -8.267601947919E-001 1.423482545738E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 88.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 88.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 88.00000 9.178263009833E+000 # Enuc +: 88.00000 -1.230886908178E+002 # Ecore +: 88.00000 4.686153420583E+001 # Ecoul +: 88.00000 -9.274962334852E+000 # Exc(1) +: 88.00000 0.000000000000E+000 # Exc(2) +: 88.00000 -7.632385593700E+001 # Etot +: 88.00000 2.168704327232E-009 # Eadded +: 88.00000 -9.999999999695E+000 # Charge [system] +: 88.00000 -9.067985473909E-007 -8.267601947684E-001 1.389772249872E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 88.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 88.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 88.20000 9.178263009833E+000 # Enuc +: 88.20000 -1.230886908178E+002 # Ecore +: 88.20000 4.686153420580E+001 # Ecoul +: 88.20000 -9.274962334847E+000 # Exc(1) +: 88.20000 0.000000000000E+000 # Exc(2) +: 88.20000 -7.632385593699E+001 # Etot +: 88.20000 2.173493385271E-009 # Eadded +: 88.20000 -9.999999999695E+000 # Charge [system] +: 88.20000 -9.067985447451E-007 -8.267601947425E-001 1.350775961183E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 88.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 88.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 88.40000 9.178263009833E+000 # Enuc +: 88.40000 -1.230886908178E+002 # Ecore +: 88.40000 4.686153420578E+001 # Ecoul +: 88.40000 -9.274962334847E+000 # Exc(1) +: 88.40000 0.000000000000E+000 # Exc(2) +: 88.40000 -7.632385593699E+001 # Etot +: 88.40000 2.178239810746E-009 # Eadded +: 88.40000 -9.999999999695E+000 # Charge [system] +: 88.40000 -9.067985417786E-007 -8.267601947153E-001 1.306642420516E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 88.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 88.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 88.60000 9.178263009833E+000 # Enuc +: 88.60000 -1.230886908177E+002 # Ecore +: 88.60000 4.686153420575E+001 # Ecoul +: 88.60000 -9.274962334842E+000 # Exc(1) +: 88.60000 0.000000000000E+000 # Exc(2) +: 88.60000 -7.632385593698E+001 # Etot +: 88.60000 2.182972025366E-009 # Eadded +: 88.60000 -9.999999999694E+000 # Charge [system] +: 88.60000 -9.067985387010E-007 -8.267601946862E-001 1.257539908397E-006 # Dipole moment [system] +: 88.60000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 88.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 88.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 88.80000 9.178263009833E+000 # Enuc +: 88.80000 -1.230886908177E+002 # Ecore +: 88.80000 4.686153420572E+001 # Ecoul +: 88.80000 -9.274962334839E+000 # Exc(1) +: 88.80000 0.000000000000E+000 # Exc(2) +: 88.80000 -7.632385593698E+001 # Etot +: 88.80000 2.187604764003E-009 # Eadded +: 88.80000 -9.999999999694E+000 # Charge [system] +: 88.80000 -9.067985369729E-007 -8.267601946556E-001 1.203655598930E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 89.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 89.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 89.00000 9.178263009833E+000 # Enuc +: 89.00000 -1.230886908177E+002 # Ecore +: 89.00000 4.686153420569E+001 # Ecoul +: 89.00000 -9.274962334837E+000 # Exc(1) +: 89.00000 0.000000000000E+000 # Exc(2) +: 89.00000 -7.632385593697E+001 # Etot +: 89.00000 2.192436454607E-009 # Eadded +: 89.00000 -9.999999999694E+000 # Charge [system] +: 89.00000 -9.067985355437E-007 -8.267601946241E-001 1.145194850119E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 89.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 89.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 89.20000 9.178263009833E+000 # Enuc +: 89.20000 -1.230886908176E+002 # Ecore +: 89.20000 4.686153420566E+001 # Ecoul +: 89.20000 -9.274962334832E+000 # Exc(1) +: 89.20000 0.000000000000E+000 # Exc(2) +: 89.20000 -7.632385593697E+001 # Etot +: 89.20000 2.197111825808E-009 # Eadded +: 89.20000 -9.999999999694E+000 # Charge [system] +: 89.20000 -9.067985349979E-007 -8.267601945911E-001 1.082380420583E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 89.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 89.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 89.40000 9.178263009833E+000 # Enuc +: 89.40000 -1.230886908176E+002 # Ecore +: 89.40000 4.686153420563E+001 # Ecoul +: 89.40000 -9.274962334829E+000 # Exc(1) +: 89.40000 0.000000000000E+000 # Exc(2) +: 89.40000 -7.632385593696E+001 # Etot +: 89.40000 2.201872462138E-009 # Eadded +: 89.40000 -9.999999999693E+000 # Charge [system] +: 89.40000 -9.067985359690E-007 -8.267601945577E-001 1.015451618914E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 89.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 89.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 89.60000 9.178263009833E+000 # Enuc +: 89.60000 -1.230886908176E+002 # Ecore +: 89.60000 4.686153420559E+001 # Ecoul +: 89.60000 -9.274962334825E+000 # Exc(1) +: 89.60000 0.000000000000E+000 # Exc(2) +: 89.60000 -7.632385593696E+001 # Etot +: 89.60000 2.206675731031E-009 # Eadded +: 89.60000 -9.999999999693E+000 # Charge [system] +: 89.60000 -9.067985371416E-007 -8.267601945238E-001 9.446633949619E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 89.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 89.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 89.80000 9.178263009833E+000 # Enuc +: 89.80000 -1.230886908175E+002 # Ecore +: 89.80000 4.686153420556E+001 # Ecoul +: 89.80000 -9.274962334822E+000 # Exc(1) +: 89.80000 0.000000000000E+000 # Exc(2) +: 89.80000 -7.632385593695E+001 # Etot +: 89.80000 2.211422156506E-009 # Eadded +: 89.80000 -9.999999999693E+000 # Charge [system] +: 89.80000 -9.067985399608E-007 -8.267601944894E-001 8.702853664813E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 90.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 90.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 90.00000 9.178263009833E+000 # Enuc +: 90.00000 -1.230886908175E+002 # Ecore +: 90.00000 4.686153420553E+001 # Ecoul +: 90.00000 -9.274962334819E+000 # Exc(1) +: 90.00000 0.000000000000E+000 # Exc(2) +: 90.00000 -7.632385593695E+001 # Etot +: 90.00000 2.216154371126E-009 # Eadded +: 90.00000 -9.999999999693E+000 # Charge [system] +: 90.00000 -9.067985435981E-007 -8.267601944554E-001 7.926007920392E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 90.20000 ### Estimated time remaining: 34 second(s) ### +: 90.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 90.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 90.20000 9.178263009833E+000 # Enuc +: 90.20000 -1.230886908175E+002 # Ecore +: 90.20000 4.686153420551E+001 # Ecoul +: 90.20000 -9.274962334816E+000 # Exc(1) +: 90.20000 0.000000000000E+000 # Exc(2) +: 90.20000 -7.632385593694E+001 # Etot +: 90.20000 2.220915007456E-009 # Eadded +: 90.20000 -9.999999999692E+000 # Charge [system] +: 90.20000 -9.067985475733E-007 -8.267601944214E-001 7.119054937013E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 90.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 90.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 90.40000 9.178263009833E+000 # Enuc +: 90.40000 -1.230886908174E+002 # Ecore +: 90.40000 4.686153420548E+001 # Ecoul +: 90.40000 -9.274962334812E+000 # Exc(1) +: 90.40000 0.000000000000E+000 # Exc(2) +: 90.40000 -7.632385593694E+001 # Etot +: 90.40000 2.225675643786E-009 # Eadded +: 90.40000 -9.999999999692E+000 # Charge [system] +: 90.40000 -9.067985526163E-007 -8.267601943880E-001 6.285067298886E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 90.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 90.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 90.60000 9.178263009833E+000 # Enuc +: 90.60000 -1.230886908174E+002 # Ecore +: 90.60000 4.686153420546E+001 # Ecoul +: 90.60000 -9.274962334811E+000 # Exc(1) +: 90.60000 0.000000000000E+000 # Exc(2) +: 90.60000 -7.632385593693E+001 # Etot +: 90.60000 2.230351014987E-009 # Eadded +: 90.60000 -9.999999999692E+000 # Charge [system] +: 90.60000 -9.067985576953E-007 -8.267601943557E-001 5.427220245839E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 90.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 90.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 90.80000 9.178263009833E+000 # Enuc +: 90.80000 -1.230886908174E+002 # Ecore +: 90.80000 4.686153420544E+001 # Ecoul +: 90.80000 -9.274962334808E+000 # Exc(1) +: 90.80000 0.000000000000E+000 # Exc(2) +: 90.80000 -7.632385593693E+001 # Etot +: 90.80000 2.235054807898E-009 # Eadded +: 90.80000 -9.999999999692E+000 # Charge [system] +: 90.80000 -9.067985626510E-007 -8.267601943238E-001 4.548779598949E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 91.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 91.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 91.00000 9.178263009833E+000 # Enuc +: 91.00000 -1.230886908174E+002 # Ecore +: 91.00000 4.686153420543E+001 # Ecoul +: 91.00000 -9.274962334806E+000 # Exc(1) +: 91.00000 0.000000000000E+000 # Exc(2) +: 91.00000 -7.632385593692E+001 # Etot +: 91.00000 2.239787022518E-009 # Eadded +: 91.00000 -9.999999999691E+000 # Charge [system] +: 91.00000 -9.067985681066E-007 -8.267601942935E-001 3.653089326110E-007 # Dipole moment [system] +: 91.00000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 91.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 91.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 91.20000 9.178263009833E+000 # Enuc +: 91.20000 -1.230886908174E+002 # Ecore +: 91.20000 4.686153420542E+001 # Ecoul +: 91.20000 -9.274962334807E+000 # Exc(1) +: 91.20000 0.000000000000E+000 # Exc(2) +: 91.20000 -7.632385593692E+001 # Etot +: 91.20000 2.244505026283E-009 # Eadded +: 91.20000 -9.999999999691E+000 # Charge [system] +: 91.20000 -9.067985730347E-007 -8.267601942644E-001 2.743558799522E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 91.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 91.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 91.40000 9.178263009833E+000 # Enuc +: 91.40000 -1.230886908173E+002 # Ecore +: 91.40000 4.686153420540E+001 # Ecoul +: 91.40000 -9.274962334803E+000 # Exc(1) +: 91.40000 0.000000000000E+000 # Exc(2) +: 91.40000 -7.632385593692E+001 # Etot +: 91.40000 2.249194608339E-009 # Eadded +: 91.40000 -9.999999999691E+000 # Charge [system] +: 91.40000 -9.067985780475E-007 -8.267601942365E-001 1.823649829792E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 91.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 91.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 91.60000 9.178263009833E+000 # Enuc +: 91.60000 -1.230886908173E+002 # Ecore +: 91.60000 4.686153420540E+001 # Ecoul +: 91.60000 -9.274962334806E+000 # Exc(1) +: 91.60000 0.000000000000E+000 # Exc(2) +: 91.60000 -7.632385593691E+001 # Etot +: 91.60000 2.253898401250E-009 # Eadded +: 91.60000 -9.999999999691E+000 # Charge [system] +: 91.60000 -9.067985817059E-007 -8.267601942108E-001 8.968634832124E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 91.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 91.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 91.80000 9.178263009833E+000 # Enuc +: 91.80000 -1.230886908173E+002 # Ecore +: 91.80000 4.686153420540E+001 # Ecoul +: 91.80000 -9.274962334804E+000 # Exc(1) +: 91.80000 0.000000000000E+000 # Exc(2) +: 91.80000 -7.632385593691E+001 # Etot +: 91.80000 2.258659037579E-009 # Eadded +: 91.80000 -9.999999999690E+000 # Charge [system] +: 91.80000 -9.067985845435E-007 -8.267601941859E-001 -3.327324201208E-009 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 92.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 92.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 92.00000 9.178263009833E+000 # Enuc +: 92.00000 -1.230886908173E+002 # Ecore +: 92.00000 4.686153420539E+001 # Ecoul +: 92.00000 -9.274962334804E+000 # Exc(1) +: 92.00000 0.000000000000E+000 # Exc(2) +: 92.00000 -7.632385593690E+001 # Etot +: 92.00000 2.263419673909E-009 # Eadded +: 92.00000 -9.999999999690E+000 # Charge [system] +: 92.00000 -9.067985865858E-007 -8.267601941631E-001 -9.632208274648E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 92.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 92.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 92.20000 9.178263009833E+000 # Enuc +: 92.20000 -1.230886908173E+002 # Ecore +: 92.20000 4.686153420540E+001 # Ecoul +: 92.20000 -9.274962334806E+000 # Exc(1) +: 92.20000 0.000000000000E+000 # Exc(2) +: 92.20000 -7.632385593690E+001 # Etot +: 92.20000 2.268123466820E-009 # Eadded +: 92.20000 -9.999999999690E+000 # Charge [system] +: 92.20000 -9.067985871444E-007 -8.267601941420E-001 -1.889440719519E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 92.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 92.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 92.40000 9.178263009833E+000 # Enuc +: 92.40000 -1.230886908173E+002 # Ecore +: 92.40000 4.686153420539E+001 # Ecoul +: 92.40000 -9.274962334803E+000 # Exc(1) +: 92.40000 0.000000000000E+000 # Exc(2) +: 92.40000 -7.632385593689E+001 # Etot +: 92.40000 2.272841470585E-009 # Eadded +: 92.40000 -9.999999999690E+000 # Charge [system] +: 92.40000 -9.067985872382E-007 -8.267601941219E-001 -2.808408785782E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 92.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 92.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 92.60000 9.178263009833E+000 # Enuc +: 92.60000 -1.230886908173E+002 # Ecore +: 92.60000 4.686153420540E+001 # Ecoul +: 92.60000 -9.274962334807E+000 # Exc(1) +: 92.60000 0.000000000000E+000 # Exc(2) +: 92.60000 -7.632385593689E+001 # Etot +: 92.60000 2.277602106915E-009 # Eadded +: 92.60000 -9.999999999689E+000 # Charge [system] +: 92.60000 -9.067985853922E-007 -8.267601941043E-001 -3.716628721494E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 92.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 92.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 92.80000 9.178263009833E+000 # Enuc +: 92.80000 -1.230886908173E+002 # Ecore +: 92.80000 4.686153420539E+001 # Ecoul +: 92.80000 -9.274962334805E+000 # Exc(1) +: 92.80000 0.000000000000E+000 # Exc(2) +: 92.80000 -7.632385593688E+001 # Etot +: 92.80000 2.282305899826E-009 # Eadded +: 92.80000 -9.999999999689E+000 # Charge [system] +: 92.80000 -9.067985821720E-007 -8.267601940875E-001 -4.610645363907E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 93.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 93.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 93.00000 9.178263009833E+000 # Enuc +: 93.00000 -1.230886908173E+002 # Ecore +: 93.00000 4.686153420539E+001 # Ecoul +: 93.00000 -9.274962334805E+000 # Exc(1) +: 93.00000 0.000000000000E+000 # Exc(2) +: 93.00000 -7.632385593688E+001 # Etot +: 93.00000 2.287023903591E-009 # Eadded +: 93.00000 -9.999999999689E+000 # Charge [system] +: 93.00000 -9.067985784539E-007 -8.267601940726E-001 -5.487057818170E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 93.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 93.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 93.20000 9.178263009833E+000 # Enuc +: 93.20000 -1.230886908173E+002 # Ecore +: 93.20000 4.686153420539E+001 # Ecoul +: 93.20000 -9.274962334806E+000 # Exc(1) +: 93.20000 0.000000000000E+000 # Exc(2) +: 93.20000 -7.632385593687E+001 # Etot +: 93.20000 2.291770329066E-009 # Eadded +: 93.20000 -9.999999999689E+000 # Charge [system] +: 93.20000 -9.067985737899E-007 -8.267601940594E-001 -6.342532407586E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 93.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 93.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 93.40000 9.178263009833E+000 # Enuc +: 93.40000 -1.230886908173E+002 # Ecore +: 93.40000 4.686153420537E+001 # Ecoul +: 93.40000 -9.274962334803E+000 # Exc(1) +: 93.40000 0.000000000000E+000 # Exc(2) +: 93.40000 -7.632385593687E+001 # Etot +: 93.40000 2.296459911122E-009 # Eadded +: 93.40000 -9.999999999688E+000 # Charge [system] +: 93.40000 -9.067985688328E-007 -8.267601940471E-001 -7.173815351671E-007 # Dipole moment [system] +: 93.40000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 93.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 93.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 93.60000 9.178263009833E+000 # Enuc +: 93.60000 -1.230886908173E+002 # Ecore +: 93.60000 4.686153420537E+001 # Ecoul +: 93.60000 -9.274962334805E+000 # Exc(1) +: 93.60000 0.000000000000E+000 # Exc(2) +: 93.60000 -7.632385593686E+001 # Etot +: 93.60000 2.301149493178E-009 # Eadded +: 93.60000 -9.999999999688E+000 # Charge [system] +: 93.60000 -9.067985632386E-007 -8.267601940369E-001 -7.977745136005E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 93.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 93.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 93.80000 9.178263009833E+000 # Enuc +: 93.80000 -1.230886908172E+002 # Ecore +: 93.80000 4.686153420536E+001 # Ecoul +: 93.80000 -9.274962334802E+000 # Exc(1) +: 93.80000 0.000000000000E+000 # Exc(2) +: 93.80000 -7.632385593686E+001 # Etot +: 93.80000 2.305867496943E-009 # Eadded +: 93.80000 -9.999999999688E+000 # Charge [system] +: 93.80000 -9.067985573791E-007 -8.267601940278E-001 -8.751264547957E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 94.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 94.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 94.00000 9.178263009833E+000 # Enuc +: 94.00000 -1.230886908172E+002 # Ecore +: 94.00000 4.686153420534E+001 # Ecoul +: 94.00000 -9.274962334800E+000 # Exc(1) +: 94.00000 0.000000000000E+000 # Exc(2) +: 94.00000 -7.632385593685E+001 # Etot +: 94.00000 2.310514446435E-009 # Eadded +: 94.00000 -9.999999999688E+000 # Charge [system] +: 94.00000 -9.067985517073E-007 -8.267601940203E-001 -9.491432290239E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 94.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 94.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 94.20000 9.178263009833E+000 # Enuc +: 94.20000 -1.230886908172E+002 # Ecore +: 94.20000 4.686153420533E+001 # Ecoul +: 94.20000 -9.274962334799E+000 # Exc(1) +: 94.20000 0.000000000000E+000 # Exc(2) +: 94.20000 -7.632385593685E+001 # Etot +: 94.20000 2.315232450201E-009 # Eadded +: 94.20000 -9.999999999687E+000 # Charge [system] +: 94.20000 -9.067985461985E-007 -8.267601940147E-001 -1.019543417510E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 94.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 94.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 94.40000 9.178263009833E+000 # Enuc +: 94.40000 -1.230886908172E+002 # Ecore +: 94.40000 4.686153420531E+001 # Ecoul +: 94.40000 -9.274962334795E+000 # Exc(1) +: 94.40000 0.000000000000E+000 # Exc(2) +: 94.40000 -7.632385593684E+001 # Etot +: 94.40000 2.319907821402E-009 # Eadded +: 94.40000 -9.999999999687E+000 # Charge [system] +: 94.40000 -9.067985411002E-007 -8.267601940102E-001 -1.086059381684E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 94.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 94.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 94.60000 9.178263009833E+000 # Enuc +: 94.60000 -1.230886908172E+002 # Ecore +: 94.60000 4.686153420529E+001 # Ecoul +: 94.60000 -9.274962334794E+000 # Exc(1) +: 94.60000 0.000000000000E+000 # Exc(2) +: 94.60000 -7.632385593684E+001 # Etot +: 94.60000 2.324682668586E-009 # Eadded +: 94.60000 -9.999999999687E+000 # Charge [system] +: 94.60000 -9.067985368212E-007 -8.267601940081E-001 -1.148438280845E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 94.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 94.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 94.80000 9.178263009833E+000 # Enuc +: 94.80000 -1.230886908171E+002 # Ecore +: 94.80000 4.686153420527E+001 # Ecoul +: 94.80000 -9.274962334790E+000 # Exc(1) +: 94.80000 0.000000000000E+000 # Exc(2) +: 94.80000 -7.632385593684E+001 # Etot +: 94.80000 2.329429094061E-009 # Eadded +: 94.80000 -9.999999999687E+000 # Charge [system] +: 94.80000 -9.067985334513E-007 -8.267601940077E-001 -1.206443034131E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 95.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 95.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 95.00000 9.178263009833E+000 # Enuc +: 95.00000 -1.230886908171E+002 # Ecore +: 95.00000 4.686153420525E+001 # Ecoul +: 95.00000 -9.274962334787E+000 # Exc(1) +: 95.00000 0.000000000000E+000 # Exc(2) +: 95.00000 -7.632385593683E+001 # Etot +: 95.00000 2.334090254408E-009 # Eadded +: 95.00000 -9.999999999686E+000 # Charge [system] +: 95.00000 -9.067985312109E-007 -8.267601940092E-001 -1.259853219797E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 95.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 95.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 95.20000 9.178263009833E+000 # Enuc +: 95.20000 -1.230886908171E+002 # Ecore +: 95.20000 4.686153420523E+001 # Ecoul +: 95.20000 -9.274962334785E+000 # Exc(1) +: 95.20000 0.000000000000E+000 # Exc(2) +: 95.20000 -7.632385593683E+001 # Etot +: 95.20000 2.338822469028E-009 # Eadded +: 95.20000 -9.999999999686E+000 # Charge [system] +: 95.20000 -9.067985302359E-007 -8.267601940134E-001 -1.308465913759E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 95.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 95.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 95.40000 9.178263009833E+000 # Enuc +: 95.40000 -1.230886908171E+002 # Ecore +: 95.40000 4.686153420521E+001 # Ecoul +: 95.40000 -9.274962334781E+000 # Exc(1) +: 95.40000 0.000000000000E+000 # Exc(2) +: 95.40000 -7.632385593682E+001 # Etot +: 95.40000 2.343597316212E-009 # Eadded +: 95.40000 -9.999999999686E+000 # Charge [system] +: 95.40000 -9.067985300925E-007 -8.267601940195E-001 -1.352096461874E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 95.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 95.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 95.60000 9.178263009833E+000 # Enuc +: 95.60000 -1.230886908171E+002 # Ecore +: 95.60000 4.686153420519E+001 # Ecoul +: 95.60000 -9.274962334778E+000 # Exc(1) +: 95.60000 0.000000000000E+000 # Exc(2) +: 95.60000 -7.632385593682E+001 # Etot +: 95.60000 2.348329530832E-009 # Eadded +: 95.60000 -9.999999999686E+000 # Charge [system] +: 95.60000 -9.067985316950E-007 -8.267601940285E-001 -1.390579179367E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 95.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 95.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 95.80000 9.178263009833E+000 # Enuc +: 95.80000 -1.230886908170E+002 # Ecore +: 95.80000 4.686153420518E+001 # Ecoul +: 95.80000 -9.274962334777E+000 # Exc(1) +: 95.80000 0.000000000000E+000 # Exc(2) +: 95.80000 -7.632385593681E+001 # Etot +: 95.80000 2.352891215196E-009 # Eadded +: 95.80000 -9.999999999686E+000 # Charge [system] +: 95.80000 -9.067985336832E-007 -8.267601940404E-001 -1.423767979991E-006 # Dipole moment [system] +: 95.80000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 96.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 96.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 96.00000 9.178263009833E+000 # Enuc +: 96.00000 -1.230886908170E+002 # Ecore +: 96.00000 4.686153420517E+001 # Ecoul +: 96.00000 -9.274962334774E+000 # Exc(1) +: 96.00000 0.000000000000E+000 # Exc(2) +: 96.00000 -7.632385593681E+001 # Etot +: 96.00000 2.357680273235E-009 # Eadded +: 96.00000 -9.999999999685E+000 # Charge [system] +: 96.00000 -9.067985357575E-007 -8.267601940547E-001 -1.451536932403E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 96.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 96.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 96.20000 9.178263009833E+000 # Enuc +: 96.20000 -1.230886908170E+002 # Ecore +: 96.20000 4.686153420516E+001 # Ecoul +: 96.20000 -9.274962334772E+000 # Exc(1) +: 96.20000 0.000000000000E+000 # Exc(2) +: 96.20000 -7.632385593680E+001 # Etot +: 96.20000 2.362398277000E-009 # Eadded +: 96.20000 -9.999999999685E+000 # Charge [system] +: 96.20000 -9.067985383951E-007 -8.267601940725E-001 -1.473780737284E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 96.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 96.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 96.40000 9.178263009833E+000 # Enuc +: 96.40000 -1.230886908170E+002 # Ecore +: 96.40000 4.686153420516E+001 # Ecoul +: 96.40000 -9.274962334772E+000 # Exc(1) +: 96.40000 0.000000000000E+000 # Exc(2) +: 96.40000 -7.632385593680E+001 # Etot +: 96.40000 2.367031015638E-009 # Eadded +: 96.40000 -9.999999999685E+000 # Charge [system] +: 96.40000 -9.067985418622E-007 -8.267601940932E-001 -1.490415124924E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 96.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 96.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 96.60000 9.178263009833E+000 # Enuc +: 96.60000 -1.230886908170E+002 # Ecore +: 96.60000 4.686153420516E+001 # Ecoul +: 96.60000 -9.274962334770E+000 # Exc(1) +: 96.60000 0.000000000000E+000 # Exc(2) +: 96.60000 -7.632385593679E+001 # Etot +: 96.60000 2.371763230258E-009 # Eadded +: 96.60000 -9.999999999685E+000 # Charge [system] +: 96.60000 -9.067985454035E-007 -8.267601941168E-001 -1.501377175456E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 96.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 96.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 96.80000 9.178263009833E+000 # Enuc +: 96.80000 -1.230886908170E+002 # Ecore +: 96.80000 4.686153420518E+001 # Ecoul +: 96.80000 -9.274962334772E+000 # Exc(1) +: 96.80000 0.000000000000E+000 # Exc(2) +: 96.80000 -7.632385593679E+001 # Etot +: 96.80000 2.376509655733E-009 # Eadded +: 96.80000 -9.999999999684E+000 # Charge [system] +: 96.80000 -9.067985494091E-007 -8.267601941441E-001 -1.506625558814E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 97.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 97.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 97.00000 9.178263009833E+000 # Enuc +: 97.00000 -1.230886908170E+002 # Ecore +: 97.00000 4.686153420519E+001 # Ecoul +: 97.00000 -9.274962334772E+000 # Exc(1) +: 97.00000 0.000000000000E+000 # Exc(2) +: 97.00000 -7.632385593678E+001 # Etot +: 97.00000 2.381284502917E-009 # Eadded +: 97.00000 -9.999999999684E+000 # Charge [system] +: 97.00000 -9.067985521147E-007 -8.267601941739E-001 -1.506140688048E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 97.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 97.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 97.20000 9.178263009833E+000 # Enuc +: 97.20000 -1.230886908171E+002 # Ecore +: 97.20000 4.686153420521E+001 # Ecoul +: 97.20000 -9.274962334773E+000 # Exc(1) +: 97.20000 0.000000000000E+000 # Exc(2) +: 97.20000 -7.632385593678E+001 # Etot +: 97.20000 2.385931452409E-009 # Eadded +: 97.20000 -9.999999999684E+000 # Charge [system] +: 97.20000 -9.067985550383E-007 -8.267601942071E-001 -1.499924794815E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 97.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 97.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 97.40000 9.178263009833E+000 # Enuc +: 97.40000 -1.230886908171E+002 # Ecore +: 97.40000 4.686153420525E+001 # Ecoul +: 97.40000 -9.274962334777E+000 # Exc(1) +: 97.40000 0.000000000000E+000 # Exc(2) +: 97.40000 -7.632385593677E+001 # Etot +: 97.40000 2.390635245320E-009 # Eadded +: 97.40000 -9.999999999684E+000 # Charge [system] +: 97.40000 -9.067985567915E-007 -8.267601942430E-001 -1.488001917449E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 97.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 97.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 97.60000 9.178263009833E+000 # Enuc +: 97.60000 -1.230886908171E+002 # Ecore +: 97.60000 4.686153420527E+001 # Ecoul +: 97.60000 -9.274962334777E+000 # Exc(1) +: 97.60000 0.000000000000E+000 # Exc(2) +: 97.60000 -7.632385593677E+001 # Etot +: 97.60000 2.395395881649E-009 # Eadded +: 97.60000 -9.999999999683E+000 # Charge [system] +: 97.60000 -9.067985580432E-007 -8.267601942811E-001 -1.470417805241E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 97.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 97.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 97.80000 9.178263009833E+000 # Enuc +: 97.80000 -1.230886908171E+002 # Ecore +: 97.80000 4.686153420532E+001 # Ecoul +: 97.80000 -9.274962334783E+000 # Exc(1) +: 97.80000 0.000000000000E+000 # Exc(2) +: 97.80000 -7.632385593676E+001 # Etot +: 97.80000 2.400128096269E-009 # Eadded +: 97.80000 -9.999999999683E+000 # Charge [system] +: 97.80000 -9.067985584950E-007 -8.267601943221E-001 -1.447239748918E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 98.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 98.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 98.00000 9.178263009833E+000 # Enuc +: 98.00000 -1.230886908172E+002 # Ecore +: 98.00000 4.686153420535E+001 # Ecoul +: 98.00000 -9.274962334785E+000 # Exc(1) +: 98.00000 0.000000000000E+000 # Exc(2) +: 98.00000 -7.632385593676E+001 # Etot +: 98.00000 2.404860310889E-009 # Eadded +: 98.00000 -9.999999999683E+000 # Charge [system] +: 98.00000 -9.067985576773E-007 -8.267601943645E-001 -1.418556320722E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 98.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 98.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 98.20000 9.178263009833E+000 # Enuc +: 98.20000 -1.230886908172E+002 # Ecore +: 98.20000 4.686153420540E+001 # Ecoul +: 98.20000 -9.274962334789E+000 # Exc(1) +: 98.20000 0.000000000000E+000 # Exc(2) +: 98.20000 -7.632385593676E+001 # Etot +: 98.20000 2.409578314655E-009 # Eadded +: 98.20000 -9.999999999683E+000 # Charge [system] +: 98.20000 -9.067985564392E-007 -8.267601944088E-001 -1.384477035073E-006 # Dipole moment [system] +: 98.20000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 98.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 98.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 98.40000 9.178263009833E+000 # Enuc +: 98.40000 -1.230886908172E+002 # Ecore +: 98.40000 4.686153420545E+001 # Ecoul +: 98.40000 -9.274962334795E+000 # Exc(1) +: 98.40000 0.000000000000E+000 # Exc(2) +: 98.40000 -7.632385593675E+001 # Etot +: 98.40000 2.414338950985E-009 # Eadded +: 98.40000 -9.999999999682E+000 # Charge [system] +: 98.40000 -9.067985541876E-007 -8.267601944544E-001 -1.345131930749E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 98.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 98.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 98.60000 9.178263009833E+000 # Enuc +: 98.60000 -1.230886908173E+002 # Ecore +: 98.60000 4.686153420549E+001 # Ecoul +: 98.60000 -9.274962334796E+000 # Exc(1) +: 98.60000 0.000000000000E+000 # Exc(2) +: 98.60000 -7.632385593675E+001 # Etot +: 98.60000 2.419113798169E-009 # Eadded +: 98.60000 -9.999999999682E+000 # Charge [system] +: 98.60000 -9.067985507851E-007 -8.267601945001E-001 -1.300671074234E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 98.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 98.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 98.80000 9.178263009833E+000 # Enuc +: 98.80000 -1.230886908173E+002 # Ecore +: 98.80000 4.686153420555E+001 # Ecoul +: 98.80000 -9.274962334804E+000 # Exc(1) +: 98.80000 0.000000000000E+000 # Exc(2) +: 98.80000 -7.632385593674E+001 # Etot +: 98.80000 2.423860223644E-009 # Eadded +: 98.80000 -9.999999999682E+000 # Charge [system] +: 98.80000 -9.067985472950E-007 -8.267601945468E-001 -1.251263988572E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 99.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 99.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 99.00000 9.178263009833E+000 # Enuc +: 99.00000 -1.230886908174E+002 # Ecore +: 99.00000 4.686153420559E+001 # Ecoul +: 99.00000 -9.274962334806E+000 # Exc(1) +: 99.00000 0.000000000000E+000 # Exc(2) +: 99.00000 -7.632385593674E+001 # Etot +: 99.00000 2.428549805700E-009 # Eadded +: 99.00000 -9.999999999682E+000 # Charge [system] +: 99.00000 -9.067985416251E-007 -8.267601945927E-001 -1.197099006645E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 99.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 99.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 99.20000 9.178263009833E+000 # Enuc +: 99.20000 -1.230886908174E+002 # Ecore +: 99.20000 4.686153420563E+001 # Ecoul +: 99.20000 -9.274962334810E+000 # Exc(1) +: 99.20000 0.000000000000E+000 # Exc(2) +: 99.20000 -7.632385593673E+001 # Etot +: 99.20000 2.433367285448E-009 # Eadded +: 99.20000 -9.999999999681E+000 # Charge [system] +: 99.20000 -9.067985366972E-007 -8.267601946380E-001 -1.138382552967E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 99.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 99.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 99.40000 9.178263009833E+000 # Enuc +: 99.40000 -1.230886908174E+002 # Ecore +: 99.40000 4.686153420568E+001 # Ecoul +: 99.40000 -9.274962334816E+000 # Exc(1) +: 99.40000 0.000000000000E+000 # Exc(2) +: 99.40000 -7.632385593673E+001 # Etot +: 99.40000 2.438014234940E-009 # Eadded +: 99.40000 -9.999999999681E+000 # Charge [system] +: 99.40000 -9.067985314474E-007 -8.267601946824E-001 -1.075338356812E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 99.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 99.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 99.60000 9.178263009833E+000 # Enuc +: 99.60000 -1.230886908175E+002 # Ecore +: 99.60000 4.686153420571E+001 # Ecoul +: 99.60000 -9.274962334816E+000 # Exc(1) +: 99.60000 0.000000000000E+000 # Exc(2) +: 99.60000 -7.632385593672E+001 # Etot +: 99.60000 2.442803292979E-009 # Eadded +: 99.60000 -9.999999999681E+000 # Charge [system] +: 99.60000 -9.067985264579E-007 -8.267601947244E-001 -1.008206600718E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 99.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 99.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 99.80000 9.178263009833E+000 # Enuc +: 99.80000 -1.230886908175E+002 # Ecore +: 99.80000 4.686153420575E+001 # Ecoul +: 99.80000 -9.274962334822E+000 # Exc(1) +: 99.80000 0.000000000000E+000 # Exc(2) +: 99.80000 -7.632385593672E+001 # Etot +: 99.80000 2.447563929309E-009 # Eadded +: 99.80000 -9.999999999681E+000 # Charge [system] +: 99.80000 -9.067985225987E-007 -8.267601947650E-001 -9.372430041056E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 100.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 100.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 100.00000 9.178263009833E+000 # Enuc +: 100.00000 -1.230886908175E+002 # Ecore +: 100.00000 4.686153420578E+001 # Ecoul +: 100.00000 -9.274962334823E+000 # Exc(1) +: 100.00000 0.000000000000E+000 # Exc(2) +: 100.00000 -7.632385593671E+001 # Etot +: 100.00000 2.452296143929E-009 # Eadded +: 100.00000 -9.999999999680E+000 # Charge [system] +: 100.00000 -9.067985193459E-007 -8.267601948027E-001 -8.627178498139E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 100.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 100.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 100.20000 9.178263009833E+000 # Enuc +: 100.20000 -1.230886908175E+002 # Ecore +: 100.20000 4.686153420581E+001 # Ecoul +: 100.20000 -9.274962334824E+000 # Exc(1) +: 100.20000 0.000000000000E+000 # Exc(2) +: 100.20000 -7.632385593671E+001 # Etot +: 100.20000 2.457056780258E-009 # Eadded +: 100.20000 -9.999999999680E+000 # Charge [system] +: 100.20000 -9.067985168339E-007 -8.267601948373E-001 -7.849149548936E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 100.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 100.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 100.40000 9.178263009833E+000 # Enuc +: 100.40000 -1.230886908175E+002 # Ecore +: 100.40000 4.686153420583E+001 # Ecoul +: 100.40000 -9.274962334826E+000 # Exc(1) +: 100.40000 0.000000000000E+000 # Exc(2) +: 100.40000 -7.632385593670E+001 # Etot +: 100.40000 2.461746362314E-009 # Eadded +: 100.40000 -9.999999999680E+000 # Charge [system] +: 100.40000 -9.067985154086E-007 -8.267601948692E-001 -7.041305894859E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 100.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 100.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 100.60000 9.178263009833E+000 # Enuc +: 100.60000 -1.230886908175E+002 # Ecore +: 100.60000 4.686153420584E+001 # Ecoul +: 100.60000 -9.274962334826E+000 # Exc(1) +: 100.60000 0.000000000000E+000 # Exc(2) +: 100.60000 -7.632385593670E+001 # Etot +: 100.60000 2.466521209499E-009 # Eadded +: 100.60000 -9.999999999680E+000 # Charge [system] +: 100.60000 -9.067985150386E-007 -8.267601948970E-001 -6.206723490334E-007 # Dipole moment [system] +: 100.60000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 100.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 100.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 100.80000 9.178263009833E+000 # Enuc +: 100.80000 -1.230886908176E+002 # Ecore +: 100.80000 4.686153420585E+001 # Ecoul +: 100.80000 -9.274962334827E+000 # Exc(1) +: 100.80000 0.000000000000E+000 # Exc(2) +: 100.80000 -7.632385593669E+001 # Etot +: 100.80000 2.471196580700E-009 # Eadded +: 100.80000 -9.999999999679E+000 # Charge [system] +: 100.80000 -9.067985162232E-007 -8.267601949213E-001 -5.348579824869E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 101.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 101.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 101.00000 9.178263009833E+000 # Enuc +: 101.00000 -1.230886908176E+002 # Ecore +: 101.00000 4.686153420586E+001 # Ecoul +: 101.00000 -9.274962334826E+000 # Exc(1) +: 101.00000 0.000000000000E+000 # Exc(2) +: 101.00000 -7.632385593669E+001 # Etot +: 101.00000 2.475999849594E-009 # Eadded +: 101.00000 -9.999999999679E+000 # Charge [system] +: 101.00000 -9.067985186434E-007 -8.267601949419E-001 -4.470141822619E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 101.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 101.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 101.20000 9.178263009833E+000 # Enuc +: 101.20000 -1.230886908176E+002 # Ecore +: 101.20000 4.686153420586E+001 # Ecoul +: 101.20000 -9.274962334825E+000 # Exc(1) +: 101.20000 0.000000000000E+000 # Exc(2) +: 101.20000 -7.632385593668E+001 # Etot +: 101.20000 2.480717853359E-009 # Eadded +: 101.20000 -9.999999999679E+000 # Charge [system] +: 101.20000 -9.067985225431E-007 -8.267601949579E-001 -3.574753418186E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 101.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 101.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 101.40000 9.178263009833E+000 # Enuc +: 101.40000 -1.230886908175E+002 # Ecore +: 101.40000 4.686153420586E+001 # Ecoul +: 101.40000 -9.274962334824E+000 # Exc(1) +: 101.40000 0.000000000000E+000 # Exc(2) +: 101.40000 -7.632385593668E+001 # Etot +: 101.40000 2.485364802851E-009 # Eadded +: 101.40000 -9.999999999679E+000 # Charge [system] +: 101.40000 -9.067985276773E-007 -8.267601949704E-001 -2.665822820491E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 101.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 101.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 101.60000 9.178263009833E+000 # Enuc +: 101.60000 -1.230886908175E+002 # Ecore +: 101.60000 4.686153420585E+001 # Ecoul +: 101.60000 -9.274962334823E+000 # Exc(1) +: 101.60000 0.000000000000E+000 # Exc(2) +: 101.60000 -7.632385593667E+001 # Etot +: 101.60000 2.490111228326E-009 # Eadded +: 101.60000 -9.999999999678E+000 # Charge [system] +: 101.60000 -9.067985335954E-007 -8.267601949784E-001 -1.746809533148E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 101.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 101.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 101.80000 9.178263009833E+000 # Enuc +: 101.80000 -1.230886908175E+002 # Ecore +: 101.80000 4.686153420584E+001 # Ecoul +: 101.80000 -9.274962334819E+000 # Exc(1) +: 101.80000 0.000000000000E+000 # Exc(2) +: 101.80000 -7.632385593667E+001 # Etot +: 101.80000 2.494800810382E-009 # Eadded +: 101.80000 -9.999999999678E+000 # Charge [system] +: 101.80000 -9.067985396348E-007 -8.267601949823E-001 -8.212111976105E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 102.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 102.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 102.00000 9.178263009833E+000 # Enuc +: 102.00000 -1.230886908175E+002 # Ecore +: 102.00000 4.686153420583E+001 # Ecoul +: 102.00000 -9.274962334819E+000 # Exc(1) +: 102.00000 0.000000000000E+000 # Exc(2) +: 102.00000 -7.632385593667E+001 # Etot +: 102.00000 2.499632500985E-009 # Eadded +: 102.00000 -9.999999999678E+000 # Charge [system] +: 102.00000 -9.067985464950E-007 -8.267601949826E-001 1.074497292738E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 102.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 102.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 102.20000 9.178263009833E+000 # Enuc +: 102.20000 -1.230886908175E+002 # Ecore +: 102.20000 4.686153420581E+001 # Ecoul +: 102.20000 -9.274962334816E+000 # Exc(1) +: 102.20000 0.000000000000E+000 # Exc(2) +: 102.20000 -7.632385593666E+001 # Etot +: 102.20000 2.504322083041E-009 # Eadded +: 102.20000 -9.999999999678E+000 # Charge [system] +: 102.20000 -9.067985540523E-007 -8.267601949783E-001 1.035639366373E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 102.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 102.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 102.40000 9.178263009833E+000 # Enuc +: 102.40000 -1.230886908175E+002 # Ecore +: 102.40000 4.686153420580E+001 # Ecoul +: 102.40000 -9.274962334813E+000 # Exc(1) +: 102.40000 0.000000000000E+000 # Exc(2) +: 102.40000 -7.632385593666E+001 # Etot +: 102.40000 2.509040086807E-009 # Eadded +: 102.40000 -9.999999999677E+000 # Charge [system] +: 102.40000 -9.067985613770E-007 -8.267601949707E-001 1.959825867041E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 102.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 102.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 102.60000 9.178263009833E+000 # Enuc +: 102.60000 -1.230886908175E+002 # Ecore +: 102.60000 4.686153420578E+001 # Ecoul +: 102.60000 -9.274962334813E+000 # Exc(1) +: 102.60000 0.000000000000E+000 # Exc(2) +: 102.60000 -7.632385593665E+001 # Etot +: 102.60000 2.513786512282E-009 # Eadded +: 102.60000 -9.999999999677E+000 # Charge [system] +: 102.60000 -9.067985675292E-007 -8.267601949593E-001 2.876492857713E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 102.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 102.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 102.80000 9.178263009833E+000 # Enuc +: 102.80000 -1.230886908174E+002 # Ecore +: 102.80000 4.686153420576E+001 # Ecoul +: 102.80000 -9.274962334807E+000 # Exc(1) +: 102.80000 0.000000000000E+000 # Exc(2) +: 102.80000 -7.632385593665E+001 # Etot +: 102.80000 2.518504516047E-009 # Eadded +: 102.80000 -9.999999999677E+000 # Charge [system] +: 102.80000 -9.067985736032E-007 -8.267601949441E-001 3.782152802708E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 103.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 103.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 103.00000 9.178263009833E+000 # Enuc +: 103.00000 -1.230886908174E+002 # Ecore +: 103.00000 4.686153420575E+001 # Ecoul +: 103.00000 -9.274962334808E+000 # Exc(1) +: 103.00000 0.000000000000E+000 # Exc(2) +: 103.00000 -7.632385593664E+001 # Etot +: 103.00000 2.523265152377E-009 # Eadded +: 103.00000 -9.999999999677E+000 # Charge [system] +: 103.00000 -9.067985790160E-007 -8.267601949262E-001 4.673360293727E-007 # Dipole moment [system] +: 103.00000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 103.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 103.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 103.20000 9.178263009833E+000 # Enuc +: 103.20000 -1.230886908174E+002 # Ecore +: 103.20000 4.686153420572E+001 # Ecoul +: 103.20000 -9.274962334804E+000 # Exc(1) +: 103.20000 0.000000000000E+000 # Exc(2) +: 103.20000 -7.632385593664E+001 # Etot +: 103.20000 2.527968945287E-009 # Eadded +: 103.20000 -9.999999999676E+000 # Charge [system] +: 103.20000 -9.067985831215E-007 -8.267601949045E-001 5.546725149528E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 103.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 103.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 103.40000 9.178263009833E+000 # Enuc +: 103.40000 -1.230886908174E+002 # Ecore +: 103.40000 4.686153420570E+001 # Ecoul +: 103.40000 -9.274962334802E+000 # Exc(1) +: 103.40000 0.000000000000E+000 # Exc(2) +: 103.40000 -7.632385593663E+001 # Etot +: 103.40000 2.532743792472E-009 # Eadded +: 103.40000 -9.999999999676E+000 # Charge [system] +: 103.40000 -9.067985858790E-007 -8.267601948802E-001 6.398925304367E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 103.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 103.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 103.60000 9.178263009833E+000 # Enuc +: 103.60000 -1.230886908173E+002 # Ecore +: 103.60000 4.686153420568E+001 # Ecoul +: 103.60000 -9.274962334802E+000 # Exc(1) +: 103.60000 0.000000000000E+000 # Exc(2) +: 103.60000 -7.632385593663E+001 # Etot +: 103.60000 2.537518639656E-009 # Eadded +: 103.60000 -9.999999999676E+000 # Charge [system] +: 103.60000 -9.067985872180E-007 -8.267601948533E-001 7.226719450998E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 103.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 103.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 103.80000 9.178263009833E+000 # Enuc +: 103.80000 -1.230886908173E+002 # Ecore +: 103.80000 4.686153420565E+001 # Ecoul +: 103.80000 -9.274962334796E+000 # Exc(1) +: 103.80000 0.000000000000E+000 # Exc(2) +: 103.80000 -7.632385593662E+001 # Etot +: 103.80000 2.542293486840E-009 # Eadded +: 103.80000 -9.999999999676E+000 # Charge [system] +: 103.80000 -9.067985869274E-007 -8.267601948233E-001 8.026959366684E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 104.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 104.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 104.00000 9.178263009833E+000 # Enuc +: 104.00000 -1.230886908173E+002 # Ecore +: 104.00000 4.686153420564E+001 # Ecoul +: 104.00000 -9.274962334798E+000 # Exc(1) +: 104.00000 0.000000000000E+000 # Exc(2) +: 104.00000 -7.632385593662E+001 # Etot +: 104.00000 2.547025701460E-009 # Eadded +: 104.00000 -9.999999999675E+000 # Charge [system] +: 104.00000 -9.067985853158E-007 -8.267601947917E-001 8.796601891744E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 104.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 104.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 104.20000 9.178263009833E+000 # Enuc +: 104.20000 -1.230886908173E+002 # Ecore +: 104.20000 4.686153420561E+001 # Ecoul +: 104.20000 -9.274962334793E+000 # Exc(1) +: 104.20000 0.000000000000E+000 # Exc(2) +: 104.20000 -7.632385593661E+001 # Etot +: 104.20000 2.551772126935E-009 # Eadded +: 104.20000 -9.999999999675E+000 # Charge [system] +: 104.20000 -9.067985824177E-007 -8.267601947575E-001 9.532720493429E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 104.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 104.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 104.40000 9.178263009833E+000 # Enuc +: 104.40000 -1.230886908172E+002 # Ecore +: 104.40000 4.686153420558E+001 # Ecoul +: 104.40000 -9.274962334791E+000 # Exc(1) +: 104.40000 0.000000000000E+000 # Exc(2) +: 104.40000 -7.632385593661E+001 # Etot +: 104.40000 2.556589606684E-009 # Eadded +: 104.40000 -9.999999999675E+000 # Charge [system] +: 104.40000 -9.067985785853E-007 -8.267601947214E-001 1.023251640027E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 104.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 104.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 104.60000 9.178263009833E+000 # Enuc +: 104.60000 -1.230886908172E+002 # Ecore +: 104.60000 4.686153420556E+001 # Ecoul +: 104.60000 -9.274962334791E+000 # Exc(1) +: 104.60000 0.000000000000E+000 # Exc(2) +: 104.60000 -7.632385593660E+001 # Etot +: 104.60000 2.561279188740E-009 # Eadded +: 104.60000 -9.999999999675E+000 # Charge [system] +: 104.60000 -9.067985738340E-007 -8.267601946840E-001 1.089332924908E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 104.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 104.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 104.80000 9.178263009833E+000 # Enuc +: 104.80000 -1.230886908172E+002 # Ecore +: 104.80000 4.686153420552E+001 # Ecoul +: 104.80000 -9.274962334785E+000 # Exc(1) +: 104.80000 0.000000000000E+000 # Exc(2) +: 104.80000 -7.632385593660E+001 # Etot +: 104.80000 2.566039825069E-009 # Eadded +: 104.80000 -9.999999999674E+000 # Charge [system] +: 104.80000 -9.067985688640E-007 -8.267601946445E-001 1.151264718207E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 105.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 105.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 105.00000 9.178263009833E+000 # Enuc +: 105.00000 -1.230886908171E+002 # Ecore +: 105.00000 4.686153420550E+001 # Ecoul +: 105.00000 -9.274962334786E+000 # Exc(1) +: 105.00000 0.000000000000E+000 # Exc(2) +: 105.00000 -7.632385593659E+001 # Etot +: 105.00000 2.570715196271E-009 # Eadded +: 105.00000 -9.999999999674E+000 # Charge [system] +: 105.00000 -9.067985638820E-007 -8.267601946045E-001 1.208811640316E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 105.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 105.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 105.20000 9.178263009833E+000 # Enuc +: 105.20000 -1.230886908171E+002 # Ecore +: 105.20000 4.686153420546E+001 # Ecoul +: 105.20000 -9.274962334781E+000 # Exc(1) +: 105.20000 0.000000000000E+000 # Exc(2) +: 105.20000 -7.632385593659E+001 # Etot +: 105.20000 2.575447410891E-009 # Eadded +: 105.20000 -9.999999999674E+000 # Charge [system] +: 105.20000 -9.067985589104E-007 -8.267601945630E-001 1.261755012539E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 105.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 105.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 105.40000 9.178263009833E+000 # Enuc +: 105.40000 -1.230886908171E+002 # Ecore +: 105.40000 4.686153420543E+001 # Ecoul +: 105.40000 -9.274962334778E+000 # Exc(1) +: 105.40000 0.000000000000E+000 # Exc(2) +: 105.40000 -7.632385593658E+001 # Etot +: 105.40000 2.580165414656E-009 # Eadded +: 105.40000 -9.999999999674E+000 # Charge [system] +: 105.40000 -9.067985543830E-007 -8.267601945207E-001 1.309893687942E-006 # Dipole moment [system] +: 105.40000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 105.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 105.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 105.60000 9.178263009833E+000 # Enuc +: 105.60000 -1.230886908170E+002 # Ecore +: 105.60000 4.686153420540E+001 # Ecoul +: 105.60000 -9.274962334775E+000 # Exc(1) +: 105.60000 0.000000000000E+000 # Exc(2) +: 105.60000 -7.632385593658E+001 # Etot +: 105.60000 2.584854996712E-009 # Eadded +: 105.60000 -9.999999999673E+000 # Charge [system] +: 105.60000 -9.067985501413E-007 -8.267601944784E-001 1.353044816309E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 105.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 105.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 105.80000 9.178263009833E+000 # Enuc +: 105.80000 -1.230886908170E+002 # Ecore +: 105.80000 4.686153420535E+001 # Ecoul +: 105.80000 -9.274962334770E+000 # Exc(1) +: 105.80000 0.000000000000E+000 # Exc(2) +: 105.80000 -7.632385593658E+001 # Etot +: 105.80000 2.589587211332E-009 # Eadded +: 105.80000 -9.999999999673E+000 # Charge [system] +: 105.80000 -9.067985467439E-007 -8.267601944354E-001 1.391044537585E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 106.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 106.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 106.00000 9.178263009833E+000 # Enuc +: 106.00000 -1.230886908170E+002 # Ecore +: 106.00000 4.686153420532E+001 # Ecoul +: 106.00000 -9.274962334768E+000 # Exc(1) +: 106.00000 0.000000000000E+000 # Exc(2) +: 106.00000 -7.632385593657E+001 # Etot +: 106.00000 2.594276793388E-009 # Eadded +: 106.00000 -9.999999999673E+000 # Charge [system] +: 106.00000 -9.067985442632E-007 -8.267601943928E-001 1.423748603880E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 106.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 106.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 106.20000 9.178263009833E+000 # Enuc +: 106.20000 -1.230886908169E+002 # Ecore +: 106.20000 4.686153420528E+001 # Ecoul +: 106.20000 -9.274962334763E+000 # Exc(1) +: 106.20000 0.000000000000E+000 # Exc(2) +: 106.20000 -7.632385593657E+001 # Etot +: 106.20000 2.599023218863E-009 # Eadded +: 106.20000 -9.999999999673E+000 # Charge [system] +: 106.20000 -9.067985431843E-007 -8.267601943506E-001 1.451032928232E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 106.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 106.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 106.40000 9.178263009833E+000 # Enuc +: 106.40000 -1.230886908169E+002 # Ecore +: 106.40000 4.686153420523E+001 # Ecoul +: 106.40000 -9.274962334759E+000 # Exc(1) +: 106.40000 0.000000000000E+000 # Exc(2) +: 106.40000 -7.632385593656E+001 # Etot +: 106.40000 2.603755433483E-009 # Eadded +: 106.40000 -9.999999999672E+000 # Charge [system] +: 106.40000 -9.067985430829E-007 -8.267601943088E-001 1.472794054740E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 106.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 106.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 106.60000 9.178263009833E+000 # Enuc +: 106.60000 -1.230886908168E+002 # Ecore +: 106.60000 4.686153420519E+001 # Ecoul +: 106.60000 -9.274962334755E+000 # Exc(1) +: 106.60000 0.000000000000E+000 # Exc(2) +: 106.60000 -7.632385593656E+001 # Etot +: 106.60000 2.608430804685E-009 # Eadded +: 106.60000 -9.999999999672E+000 # Charge [system] +: 106.60000 -9.067985437612E-007 -8.267601942686E-001 1.488949551181E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 106.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 106.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 106.80000 9.178263009833E+000 # Enuc +: 106.80000 -1.230886908168E+002 # Ecore +: 106.80000 4.686153420516E+001 # Ecoul +: 106.80000 -9.274962334751E+000 # Exc(1) +: 106.80000 0.000000000000E+000 # Exc(2) +: 106.80000 -7.632385593655E+001 # Etot +: 106.80000 2.613205651869E-009 # Eadded +: 106.80000 -9.999999999672E+000 # Charge [system] +: 106.80000 -9.067985458109E-007 -8.267601942293E-001 1.499438320018E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 107.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 107.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 107.00000 9.178263009833E+000 # Enuc +: 107.00000 -1.230886908167E+002 # Ecore +: 107.00000 4.686153420512E+001 # Ecoul +: 107.00000 -9.274962334746E+000 # Exc(1) +: 107.00000 0.000000000000E+000 # Exc(2) +: 107.00000 -7.632385593655E+001 # Etot +: 107.00000 2.617895233925E-009 # Eadded +: 107.00000 -9.999999999672E+000 # Charge [system] +: 107.00000 -9.067985483794E-007 -8.267601941918E-001 1.504220831212E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 107.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 107.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 107.20000 9.178263009833E+000 # Enuc +: 107.20000 -1.230886908167E+002 # Ecore +: 107.20000 4.686153420508E+001 # Ecoul +: 107.20000 -9.274962334743E+000 # Exc(1) +: 107.20000 0.000000000000E+000 # Exc(2) +: 107.20000 -7.632385593654E+001 # Etot +: 107.20000 2.622627448545E-009 # Eadded +: 107.20000 -9.999999999671E+000 # Charge [system] +: 107.20000 -9.067985522912E-007 -8.267601941567E-001 1.503279270802E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 107.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 107.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 107.40000 9.178263009833E+000 # Enuc +: 107.40000 -1.230886908167E+002 # Ecore +: 107.40000 4.686153420505E+001 # Ecoul +: 107.40000 -9.274962334739E+000 # Exc(1) +: 107.40000 0.000000000000E+000 # Exc(2) +: 107.40000 -7.632385593654E+001 # Etot +: 107.40000 2.627288608892E-009 # Eadded +: 107.40000 -9.999999999671E+000 # Charge [system] +: 107.40000 -9.067985558338E-007 -8.267601941233E-001 1.496617605596E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 107.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 107.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 107.60000 9.178263009833E+000 # Enuc +: 107.60000 -1.230886908166E+002 # Ecore +: 107.60000 4.686153420502E+001 # Ecoul +: 107.60000 -9.274962334735E+000 # Exc(1) +: 107.60000 0.000000000000E+000 # Exc(2) +: 107.60000 -7.632385593653E+001 # Etot +: 107.60000 2.631978190948E-009 # Eadded +: 107.60000 -9.999999999671E+000 # Charge [system] +: 107.60000 -9.067985605657E-007 -8.267601940931E-001 1.484261569542E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 107.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 107.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 107.80000 9.178263009833E+000 # Enuc +: 107.80000 -1.230886908166E+002 # Ecore +: 107.80000 4.686153420500E+001 # Ecoul +: 107.80000 -9.274962334734E+000 # Exc(1) +: 107.80000 0.000000000000E+000 # Exc(2) +: 107.80000 -7.632385593653E+001 # Etot +: 107.80000 2.636767248987E-009 # Eadded +: 107.80000 -9.999999999671E+000 # Charge [system] +: 107.80000 -9.067985652338E-007 -8.267601940656E-001 1.466258561079E-006 # Dipole moment [system] +: 107.80000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 108.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 108.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 108.00000 9.178263009833E+000 # Enuc +: 108.00000 -1.230886908166E+002 # Ecore +: 108.00000 4.686153420497E+001 # Ecoul +: 108.00000 -9.274962334729E+000 # Exc(1) +: 108.00000 0.000000000000E+000 # Exc(2) +: 108.00000 -7.632385593652E+001 # Etot +: 108.00000 2.641385776769E-009 # Eadded +: 108.00000 -9.999999999670E+000 # Charge [system] +: 108.00000 -9.067985692169E-007 -8.267601940410E-001 1.442677462963E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 108.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 108.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 108.20000 9.178263009833E+000 # Enuc +: 108.20000 -1.230886908166E+002 # Ecore +: 108.20000 4.686153420496E+001 # Ecoul +: 108.20000 -9.274962334730E+000 # Exc(1) +: 108.20000 0.000000000000E+000 # Exc(2) +: 108.20000 -7.632385593652E+001 # Etot +: 108.20000 2.646103780535E-009 # Eadded +: 108.20000 -9.999999999670E+000 # Charge [system] +: 108.20000 -9.067985739715E-007 -8.267601940202E-001 1.413608380393E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 108.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 108.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 108.40000 9.178263009833E+000 # Enuc +: 108.40000 -1.230886908166E+002 # Ecore +: 108.40000 4.686153420495E+001 # Ecoul +: 108.40000 -9.274962334727E+000 # Exc(1) +: 108.40000 0.000000000000E+000 # Exc(2) +: 108.40000 -7.632385593651E+001 # Etot +: 108.40000 2.650821784300E-009 # Eadded +: 108.40000 -9.999999999670E+000 # Charge [system] +: 108.40000 -9.067985768883E-007 -8.267601940023E-001 1.379162293677E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 108.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 108.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 108.60000 9.178263009833E+000 # Enuc +: 108.60000 -1.230886908166E+002 # Ecore +: 108.60000 4.686153420494E+001 # Ecoul +: 108.60000 -9.274962334726E+000 # Exc(1) +: 108.60000 0.000000000000E+000 # Exc(2) +: 108.60000 -7.632385593651E+001 # Etot +: 108.60000 2.655596631485E-009 # Eadded +: 108.60000 -9.999999999670E+000 # Charge [system] +: 108.60000 -9.067985791569E-007 -8.267601939884E-001 1.339470635546E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 108.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 108.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 108.80000 9.178263009833E+000 # Enuc +: 108.80000 -1.230886908166E+002 # Ecore +: 108.80000 4.686153420495E+001 # Ecoul +: 108.80000 -9.274962334728E+000 # Exc(1) +: 108.80000 0.000000000000E+000 # Exc(2) +: 108.80000 -7.632385593650E+001 # Etot +: 108.80000 2.660243580976E-009 # Eadded +: 108.80000 -9.999999999669E+000 # Charge [system] +: 108.80000 -9.067985807680E-007 -8.267601939782E-001 1.294684791127E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 109.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 109.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 109.00000 9.178263009833E+000 # Enuc +: 109.00000 -1.230886908166E+002 # Ecore +: 109.00000 4.686153420494E+001 # Ecoul +: 109.00000 -9.274962334725E+000 # Exc(1) +: 109.00000 0.000000000000E+000 # Exc(2) +: 109.00000 -7.632385593650E+001 # Etot +: 109.00000 2.664975795597E-009 # Eadded +: 109.00000 -9.999999999669E+000 # Charge [system] +: 109.00000 -9.067985806894E-007 -8.267601939712E-001 1.244975518501E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 109.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 109.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 109.20000 9.178263009833E+000 # Enuc +: 109.20000 -1.230886908166E+002 # Ecore +: 109.20000 4.686153420496E+001 # Ecoul +: 109.20000 -9.274962334729E+000 # Exc(1) +: 109.20000 0.000000000000E+000 # Exc(2) +: 109.20000 -7.632385593650E+001 # Etot +: 109.20000 2.669693799362E-009 # Eadded +: 109.20000 -9.999999999669E+000 # Charge [system] +: 109.20000 -9.067985789251E-007 -8.267601939685E-001 1.190532297763E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 109.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 109.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 109.40000 9.178263009833E+000 # Enuc +: 109.40000 -1.230886908166E+002 # Ecore +: 109.40000 4.686153420497E+001 # Ecoul +: 109.40000 -9.274962334728E+000 # Exc(1) +: 109.40000 0.000000000000E+000 # Exc(2) +: 109.40000 -7.632385593649E+001 # Etot +: 109.40000 2.674369170563E-009 # Eadded +: 109.40000 -9.999999999669E+000 # Charge [system] +: 109.40000 -9.067985754022E-007 -8.267601939688E-001 1.131562610779E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 109.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 109.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 109.60000 9.178263009833E+000 # Enuc +: 109.60000 -1.230886908166E+002 # Ecore +: 109.60000 4.686153420499E+001 # Ecoul +: 109.60000 -9.274962334730E+000 # Exc(1) +: 109.60000 0.000000000000E+000 # Exc(2) +: 109.60000 -7.632385593649E+001 # Etot +: 109.60000 2.679129806893E-009 # Eadded +: 109.60000 -9.999999999668E+000 # Charge [system] +: 109.60000 -9.067985712098E-007 -8.267601939728E-001 1.068291149889E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 109.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 109.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 109.80000 9.178263009833E+000 # Enuc +: 109.80000 -1.230886908166E+002 # Ecore +: 109.80000 4.686153420501E+001 # Ecoul +: 109.80000 -9.274962334734E+000 # Exc(1) +: 109.80000 0.000000000000E+000 # Exc(2) +: 109.80000 -7.632385593648E+001 # Etot +: 109.80000 2.683847810658E-009 # Eadded +: 109.80000 -9.999999999668E+000 # Charge [system] +: 109.80000 -9.067985655308E-007 -8.267601939803E-001 1.000958959523E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 110.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 110.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 110.00000 9.178263009833E+000 # Enuc +: 110.00000 -1.230886908166E+002 # Ecore +: 110.00000 4.686153420503E+001 # Ecoul +: 110.00000 -9.274962334733E+000 # Exc(1) +: 110.00000 0.000000000000E+000 # Exc(2) +: 110.00000 -7.632385593648E+001 # Etot +: 110.00000 2.688565814424E-009 # Eadded +: 110.00000 -9.999999999668E+000 # Charge [system] +: 110.00000 -9.067985589315E-007 -8.267601939902E-001 9.298225198275E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + mat_is_same: || A - B || = 7.7689726450817446E-008 +rt_tddft_checkpoint: F not Hermitian vs tolerance 1.00E-08 + mat_is_same: || A - B || = 7.4772941818665630E-008 +rt_tddft_checkpoint: F' not Hermitian vs tolerance 1.00E-08 +: 110.20000 ### WARNING: CHECKS FAILED ### +: 110.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 110.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 110.20000 9.178263009833E+000 # Enuc +: 110.20000 -1.230886908166E+002 # Ecore +: 110.20000 4.686153420506E+001 # Ecoul +: 110.20000 -9.274962334739E+000 # Exc(1) +: 110.20000 0.000000000000E+000 # Exc(2) +: 110.20000 -7.632385593647E+001 # Etot +: 110.20000 2.693312239899E-009 # Eadded +: 110.20000 -9.999999999668E+000 # Charge [system] +: 110.20000 -9.067985518475E-007 -8.267601940037E-001 8.551527703201E-007 # Dipole moment [system] +: 110.20000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 110.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 110.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 110.40000 9.178263009833E+000 # Enuc +: 110.40000 -1.230886908166E+002 # Ecore +: 110.40000 4.686153420508E+001 # Ecoul +: 110.40000 -9.274962334739E+000 # Exc(1) +: 110.40000 0.000000000000E+000 # Exc(2) +: 110.40000 -7.632385593647E+001 # Etot +: 110.40000 2.698001821955E-009 # Eadded +: 110.40000 -9.999999999668E+000 # Charge [system] +: 110.40000 -9.067985437623E-007 -8.267601940193E-001 7.772337618901E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 110.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 110.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 110.60000 9.178263009833E+000 # Enuc +: 110.60000 -1.230886908167E+002 # Ecore +: 110.60000 4.686153420511E+001 # Ecoul +: 110.60000 -9.274962334742E+000 # Exc(1) +: 110.60000 0.000000000000E+000 # Exc(2) +: 110.60000 -7.632385593646E+001 # Etot +: 110.60000 2.702748247430E-009 # Eadded +: 110.60000 -9.999999999667E+000 # Charge [system] +: 110.60000 -9.067985363173E-007 -8.267601940373E-001 6.963629709017E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 110.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 110.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 110.80000 9.178263009833E+000 # Enuc +: 110.80000 -1.230886908167E+002 # Ecore +: 110.80000 4.686153420514E+001 # Ecoul +: 110.80000 -9.274962334745E+000 # Exc(1) +: 110.80000 0.000000000000E+000 # Exc(2) +: 110.80000 -7.632385593646E+001 # Etot +: 110.80000 2.707452040340E-009 # Eadded +: 110.80000 -9.999999999667E+000 # Charge [system] +: 110.80000 -9.067985286200E-007 -8.267601940577E-001 6.128478196094E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 111.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 111.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 111.00000 9.178263009833E+000 # Enuc +: 111.00000 -1.230886908167E+002 # Ecore +: 111.00000 4.686153420516E+001 # Ecoul +: 111.00000 -9.274962334745E+000 # Exc(1) +: 111.00000 0.000000000000E+000 # Exc(2) +: 111.00000 -7.632385593645E+001 # Etot +: 111.00000 2.712184254960E-009 # Eadded +: 111.00000 -9.999999999667E+000 # Charge [system] +: 111.00000 -9.067985207639E-007 -8.267601940792E-001 5.270062744781E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 111.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 111.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 111.20000 9.178263009833E+000 # Enuc +: 111.20000 -1.230886908167E+002 # Ecore +: 111.20000 4.686153420518E+001 # Ecoul +: 111.20000 -9.274962334749E+000 # Exc(1) +: 111.20000 0.000000000000E+000 # Exc(2) +: 111.20000 -7.632385593645E+001 # Etot +: 111.20000 2.716816993598E-009 # Eadded +: 111.20000 -9.999999999667E+000 # Charge [system] +: 111.20000 -9.067985138921E-007 -8.267601941028E-001 4.391651546061E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 111.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 111.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 111.40000 9.178263009833E+000 # Enuc +: 111.40000 -1.230886908167E+002 # Ecore +: 111.40000 4.686153420520E+001 # Ecoul +: 111.40000 -9.274962334749E+000 # Exc(1) +: 111.40000 0.000000000000E+000 # Exc(2) +: 111.40000 -7.632385593644E+001 # Etot +: 111.40000 2.721549208218E-009 # Eadded +: 111.40000 -9.999999999666E+000 # Charge [system] +: 111.40000 -9.067985083243E-007 -8.267601941274E-001 3.496588428453E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 111.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 111.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 111.60000 9.178263009833E+000 # Enuc +: 111.60000 -1.230886908167E+002 # Ecore +: 111.60000 4.686153420521E+001 # Ecoul +: 111.60000 -9.274962334750E+000 # Exc(1) +: 111.60000 0.000000000000E+000 # Exc(2) +: 111.60000 -7.632385593644E+001 # Etot +: 111.60000 2.726238790274E-009 # Eadded +: 111.60000 -9.999999999666E+000 # Charge [system] +: 111.60000 -9.067985042739E-007 -8.267601941528E-001 2.588280454157E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 111.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 111.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 111.80000 9.178263009833E+000 # Enuc +: 111.80000 -1.230886908167E+002 # Ecore +: 111.80000 4.686153420523E+001 # Ecoul +: 111.80000 -9.274962334751E+000 # Exc(1) +: 111.80000 0.000000000000E+000 # Exc(2) +: 111.80000 -7.632385593643E+001 # Etot +: 111.80000 2.730956794039E-009 # Eadded +: 111.80000 -9.999999999666E+000 # Charge [system] +: 111.80000 -9.067985013212E-007 -8.267601941795E-001 1.670184810840E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 112.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 112.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 112.00000 9.178263009833E+000 # Enuc +: 112.00000 -1.230886908168E+002 # Ecore +: 112.00000 4.686153420524E+001 # Ecoul +: 112.00000 -9.274962334751E+000 # Exc(1) +: 112.00000 0.000000000000E+000 # Exc(2) +: 112.00000 -7.632385593643E+001 # Etot +: 112.00000 2.735717430369E-009 # Eadded +: 112.00000 -9.999999999666E+000 # Charge [system] +: 112.00000 -9.067985002874E-007 -8.267601942063E-001 7.457955811293E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 112.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 112.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 112.20000 9.178263009833E+000 # Enuc +: 112.20000 -1.230886908168E+002 # Ecore +: 112.20000 4.686153420525E+001 # Ecoul +: 112.20000 -9.274962334751E+000 # Exc(1) +: 112.20000 0.000000000000E+000 # Exc(2) +: 112.20000 -7.632385593642E+001 # Etot +: 112.20000 2.740378590715E-009 # Eadded +: 112.20000 -9.999999999665E+000 # Charge [system] +: 112.20000 -9.067985010901E-007 -8.267601942337E-001 -1.813693342378E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 112.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 112.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 112.40000 9.178263009833E+000 # Enuc +: 112.40000 -1.230886908168E+002 # Ecore +: 112.40000 4.686153420525E+001 # Ecoul +: 112.40000 -9.274962334751E+000 # Exc(1) +: 112.40000 0.000000000000E+000 # Exc(2) +: 112.40000 -7.632385593642E+001 # Etot +: 112.40000 2.745053961917E-009 # Eadded +: 112.40000 -9.999999999665E+000 # Charge [system] +: 112.40000 -9.067985032738E-007 -8.267601942616E-001 -1.107781770660E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 112.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 112.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 112.60000 9.178263009833E+000 # Enuc +: 112.60000 -1.230886908168E+002 # Ecore +: 112.60000 4.686153420525E+001 # Ecoul +: 112.60000 -9.274962334749E+000 # Exc(1) +: 112.60000 0.000000000000E+000 # Exc(2) +: 112.60000 -7.632385593642E+001 # Etot +: 112.60000 2.749715122263E-009 # Eadded +: 112.60000 -9.999999999665E+000 # Charge [system] +: 112.60000 -9.067985067302E-007 -8.267601942893E-001 -2.029916698504E-007 # Dipole moment [system] +: 112.60000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 112.80000 ### Estimated time remaining: 29 second(s) ### +: 112.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 112.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 112.80000 9.178263009833E+000 # Enuc +: 112.80000 -1.230886908168E+002 # Ecore +: 112.80000 4.686153420526E+001 # Ecoul +: 112.80000 -9.274962334748E+000 # Exc(1) +: 112.80000 0.000000000000E+000 # Exc(2) +: 112.80000 -7.632385593641E+001 # Etot +: 112.80000 2.754433126029E-009 # Eadded +: 112.80000 -9.999999999665E+000 # Charge [system] +: 112.80000 -9.067985115130E-007 -8.267601943177E-001 -2.944265527499E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 113.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 113.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 113.00000 9.178263009833E+000 # Enuc +: 113.00000 -1.230886908167E+002 # Ecore +: 113.00000 4.686153420526E+001 # Ecoul +: 113.00000 -9.274962334748E+000 # Exc(1) +: 113.00000 0.000000000000E+000 # Exc(2) +: 113.00000 -7.632385593641E+001 # Etot +: 113.00000 2.759222184068E-009 # Eadded +: 113.00000 -9.999999999664E+000 # Charge [system] +: 113.00000 -9.067985178561E-007 -8.267601943459E-001 -3.847349590154E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 113.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 113.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 113.20000 9.178263009833E+000 # Enuc +: 113.20000 -1.230886908167E+002 # Ecore +: 113.20000 4.686153420525E+001 # Ecoul +: 113.20000 -9.274962334745E+000 # Exc(1) +: 113.20000 0.000000000000E+000 # Exc(2) +: 113.20000 -7.632385593640E+001 # Etot +: 113.20000 2.763897555269E-009 # Eadded +: 113.20000 -9.999999999664E+000 # Charge [system] +: 113.20000 -9.067985251458E-007 -8.267601943740E-001 -4.735733307875E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 113.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 113.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 113.40000 9.178263009833E+000 # Enuc +: 113.40000 -1.230886908167E+002 # Ecore +: 113.40000 4.686153420526E+001 # Ecoul +: 113.40000 -9.274962334746E+000 # Exc(1) +: 113.40000 0.000000000000E+000 # Exc(2) +: 113.40000 -7.632385593640E+001 # Etot +: 113.40000 2.768629769889E-009 # Eadded +: 113.40000 -9.999999999664E+000 # Charge [system] +: 113.40000 -9.067985324797E-007 -8.267601944027E-001 -5.606037228535E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 113.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 113.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 113.60000 9.178263009833E+000 # Enuc +: 113.60000 -1.230886908167E+002 # Ecore +: 113.60000 4.686153420525E+001 # Ecoul +: 113.60000 -9.274962334743E+000 # Exc(1) +: 113.60000 0.000000000000E+000 # Exc(2) +: 113.60000 -7.632385593639E+001 # Etot +: 113.60000 2.773347773655E-009 # Eadded +: 113.60000 -9.999999999664E+000 # Charge [system] +: 113.60000 -9.067985397519E-007 -8.267601944309E-001 -6.454950972650E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 113.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 113.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 113.80000 9.178263009833E+000 # Enuc +: 113.80000 -1.230886908167E+002 # Ecore +: 113.80000 4.686153420525E+001 # Ecoul +: 113.80000 -9.274962334742E+000 # Exc(1) +: 113.80000 0.000000000000E+000 # Exc(2) +: 113.80000 -7.632385593639E+001 # Etot +: 113.80000 2.778079988275E-009 # Eadded +: 113.80000 -9.999999999663E+000 # Charge [system] +: 113.80000 -9.067985469124E-007 -8.267601944597E-001 -7.279245753721E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 114.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 114.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 114.00000 9.178263009833E+000 # Enuc +: 114.00000 -1.230886908167E+002 # Ecore +: 114.00000 4.686153420526E+001 # Ecoul +: 114.00000 -9.274962334743E+000 # Exc(1) +: 114.00000 0.000000000000E+000 # Exc(2) +: 114.00000 -7.632385593638E+001 # Etot +: 114.00000 2.782826413750E-009 # Eadded +: 114.00000 -9.999999999663E+000 # Charge [system] +: 114.00000 -9.067985537413E-007 -8.267601944884E-001 -8.075786667114E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 114.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 114.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 114.20000 9.178263009833E+000 # Enuc +: 114.20000 -1.230886908167E+002 # Ecore +: 114.20000 4.686153420526E+001 # Ecoul +: 114.20000 -9.274962334739E+000 # Exc(1) +: 114.20000 0.000000000000E+000 # Exc(2) +: 114.20000 -7.632385593638E+001 # Etot +: 114.20000 2.787416519823E-009 # Eadded +: 114.20000 -9.999999999663E+000 # Charge [system] +: 114.20000 -9.067985594141E-007 -8.267601945169E-001 -8.841544656938E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 114.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 114.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 114.40000 9.178263009833E+000 # Enuc +: 114.40000 -1.230886908167E+002 # Ecore +: 114.40000 4.686153420527E+001 # Ecoul +: 114.40000 -9.274962334742E+000 # Exc(1) +: 114.40000 0.000000000000E+000 # Exc(2) +: 114.40000 -7.632385593637E+001 # Etot +: 114.40000 2.792162945298E-009 # Eadded +: 114.40000 -9.999999999663E+000 # Charge [system] +: 114.40000 -9.067985641658E-007 -8.267601945461E-001 -9.573607974081E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 114.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 114.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 114.60000 9.178263009833E+000 # Enuc +: 114.60000 -1.230886908167E+002 # Ecore +: 114.60000 4.686153420528E+001 # Ecoul +: 114.60000 -9.274962334740E+000 # Exc(1) +: 114.60000 0.000000000000E+000 # Exc(2) +: 114.60000 -7.632385593637E+001 # Etot +: 114.60000 2.796866738208E-009 # Eadded +: 114.60000 -9.999999999662E+000 # Charge [system] +: 114.60000 -9.067985672634E-007 -8.267601945747E-001 -1.026919328606E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 114.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 114.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 114.80000 9.178263009833E+000 # Enuc +: 114.80000 -1.230886908167E+002 # Ecore +: 114.80000 4.686153420529E+001 # Ecoul +: 114.80000 -9.274962334740E+000 # Exc(1) +: 114.80000 0.000000000000E+000 # Exc(2) +: 114.80000 -7.632385593636E+001 # Etot +: 114.80000 2.801613163683E-009 # Eadded +: 114.80000 -9.999999999662E+000 # Charge [system] +: 114.80000 -9.067985693222E-007 -8.267601946036E-001 -1.092565627102E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 115.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 115.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 115.00000 9.178263009833E+000 # Enuc +: 115.00000 -1.230886908168E+002 # Ecore +: 115.00000 4.686153420531E+001 # Ecoul +: 115.00000 -9.274962334743E+000 # Exc(1) +: 115.00000 0.000000000000E+000 # Exc(2) +: 115.00000 -7.632385593636E+001 # Etot +: 115.00000 2.806245902320E-009 # Eadded +: 115.00000 -9.999999999662E+000 # Charge [system] +: 115.00000 -9.067985701915E-007 -8.267601946326E-001 -1.154050161417E-006 # Dipole moment [system] +: 115.00000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 115.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 115.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 115.20000 9.178263009833E+000 # Enuc +: 115.20000 -1.230886908168E+002 # Ecore +: 115.20000 4.686153420532E+001 # Ecoul +: 115.20000 -9.274962334741E+000 # Exc(1) +: 115.20000 0.000000000000E+000 # Exc(2) +: 115.20000 -7.632385593635E+001 # Etot +: 115.20000 2.811034960359E-009 # Eadded +: 115.20000 -9.999999999662E+000 # Charge [system] +: 115.20000 -9.067985695932E-007 -8.267601946607E-001 -1.211139255469E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 115.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 115.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 115.40000 9.178263009833E+000 # Enuc +: 115.40000 -1.230886908168E+002 # Ecore +: 115.40000 4.686153420535E+001 # Ecoul +: 115.40000 -9.274962334746E+000 # Exc(1) +: 115.40000 0.000000000000E+000 # Exc(2) +: 115.40000 -7.632385593635E+001 # Etot +: 115.40000 2.815710331561E-009 # Eadded +: 115.40000 -9.999999999661E+000 # Charge [system] +: 115.40000 -9.067985679627E-007 -8.267601946892E-001 -1.263615974351E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 115.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 115.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 115.60000 9.178263009833E+000 # Enuc +: 115.60000 -1.230886908168E+002 # Ecore +: 115.60000 4.686153420536E+001 # Ecoul +: 115.60000 -9.274962334745E+000 # Exc(1) +: 115.60000 0.000000000000E+000 # Exc(2) +: 115.60000 -7.632385593634E+001 # Etot +: 115.60000 2.820456757036E-009 # Eadded +: 115.60000 -9.999999999661E+000 # Charge [system] +: 115.60000 -9.067985652939E-007 -8.267601947166E-001 -1.311280945752E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 115.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 115.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 115.80000 9.178263009833E+000 # Enuc +: 115.80000 -1.230886908168E+002 # Ecore +: 115.80000 4.686153420538E+001 # Ecoul +: 115.80000 -9.274962334747E+000 # Exc(1) +: 115.80000 0.000000000000E+000 # Exc(2) +: 115.80000 -7.632385593634E+001 # Etot +: 115.80000 2.825146339092E-009 # Eadded +: 115.80000 -9.999999999661E+000 # Charge [system] +: 115.80000 -9.067985606839E-007 -8.267601947434E-001 -1.353953122736E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 116.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 116.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 116.00000 9.178263009833E+000 # Enuc +: 116.00000 -1.230886908168E+002 # Ecore +: 116.00000 4.686153420541E+001 # Ecoul +: 116.00000 -9.274962334751E+000 # Exc(1) +: 116.00000 0.000000000000E+000 # Exc(2) +: 116.00000 -7.632385593633E+001 # Etot +: 116.00000 2.829949607985E-009 # Eadded +: 116.00000 -9.999999999661E+000 # Charge [system] +: 116.00000 -9.067985564381E-007 -8.267601947695E-001 -1.391470468026E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 116.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 116.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 116.20000 9.178263009833E+000 # Enuc +: 116.20000 -1.230886908168E+002 # Ecore +: 116.20000 4.686153420543E+001 # Ecoul +: 116.20000 -9.274962334751E+000 # Exc(1) +: 116.20000 0.000000000000E+000 # Exc(2) +: 116.20000 -7.632385593633E+001 # Etot +: 116.20000 2.834596557477E-009 # Eadded +: 116.20000 -9.999999999660E+000 # Charge [system] +: 116.20000 -9.067985517464E-007 -8.267601947938E-001 -1.423690570026E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 116.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 116.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 116.40000 9.178263009833E+000 # Enuc +: 116.40000 -1.230886908169E+002 # Ecore +: 116.40000 4.686153420546E+001 # Ecoul +: 116.40000 -9.274962334755E+000 # Exc(1) +: 116.40000 0.000000000000E+000 # Exc(2) +: 116.40000 -7.632385593633E+001 # Etot +: 116.40000 2.839428248080E-009 # Eadded +: 116.40000 -9.999999999660E+000 # Charge [system] +: 116.40000 -9.067985476561E-007 -8.267601948173E-001 -1.450491183898E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 116.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 116.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 116.60000 9.178263009833E+000 # Enuc +: 116.60000 -1.230886908169E+002 # Ecore +: 116.60000 4.686153420548E+001 # Ecoul +: 116.60000 -9.274962334756E+000 # Exc(1) +: 116.60000 0.000000000000E+000 # Exc(2) +: 116.60000 -7.632385593632E+001 # Etot +: 116.60000 2.844060986718E-009 # Eadded +: 116.60000 -9.999999999660E+000 # Charge [system] +: 116.60000 -9.067985439776E-007 -8.267601948387E-001 -1.471770693510E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 116.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 116.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 116.80000 9.178263009833E+000 # Enuc +: 116.80000 -1.230886908169E+002 # Ecore +: 116.80000 4.686153420550E+001 # Ecoul +: 116.80000 -9.274962334758E+000 # Exc(1) +: 116.80000 0.000000000000E+000 # Exc(2) +: 116.80000 -7.632385593632E+001 # Etot +: 116.80000 2.848778990483E-009 # Eadded +: 116.80000 -9.999999999660E+000 # Charge [system] +: 116.80000 -9.067985404146E-007 -8.267601948581E-001 -1.487448498288E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 117.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 117.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 117.00000 9.178263009833E+000 # Enuc +: 117.00000 -1.230886908169E+002 # Ecore +: 117.00000 4.686153420552E+001 # Ecoul +: 117.00000 -9.274962334760E+000 # Exc(1) +: 117.00000 0.000000000000E+000 # Exc(2) +: 117.00000 -7.632385593631E+001 # Etot +: 117.00000 2.853525415958E-009 # Eadded +: 117.00000 -9.999999999659E+000 # Charge [system] +: 117.00000 -9.067985385130E-007 -8.267601948756E-001 -1.497465320210E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 117.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 117.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 117.20000 9.178263009833E+000 # Enuc +: 117.20000 -1.230886908169E+002 # Ecore +: 117.20000 4.686153420553E+001 # Ecoul +: 117.20000 -9.274962334760E+000 # Exc(1) +: 117.20000 0.000000000000E+000 # Exc(2) +: 117.20000 -7.632385593631E+001 # Etot +: 117.20000 2.858286052287E-009 # Eadded +: 117.20000 -9.999999999659E+000 # Charge [system] +: 117.20000 -9.067985368681E-007 -8.267601948902E-001 -1.501783424111E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 117.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 117.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 117.40000 9.178263009833E+000 # Enuc +: 117.40000 -1.230886908169E+002 # Ecore +: 117.40000 4.686153420555E+001 # Ecoul +: 117.40000 -9.274962334762E+000 # Exc(1) +: 117.40000 0.000000000000E+000 # Exc(2) +: 117.40000 -7.632385593630E+001 # Etot +: 117.40000 2.863018266908E-009 # Eadded +: 117.40000 -9.999999999659E+000 # Charge [system] +: 117.40000 -9.067985367234E-007 -8.267601949024E-001 -1.500386761888E-006 # Dipole moment [system] +: 117.40000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 117.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 117.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 117.60000 9.178263009833E+000 # Enuc +: 117.60000 -1.230886908169E+002 # Ecore +: 117.60000 4.686153420556E+001 # Ecoul +: 117.60000 -9.274962334763E+000 # Exc(1) +: 117.60000 0.000000000000E+000 # Exc(2) +: 117.60000 -7.632385593630E+001 # Etot +: 117.60000 2.867722059818E-009 # Eadded +: 117.60000 -9.999999999659E+000 # Charge [system] +: 117.60000 -9.067985386467E-007 -8.267601949118E-001 -1.493281032361E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 117.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 117.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 117.80000 9.178263009833E+000 # Enuc +: 117.80000 -1.230886908169E+002 # Ecore +: 117.80000 4.686153420556E+001 # Ecoul +: 117.80000 -9.274962334762E+000 # Exc(1) +: 117.80000 0.000000000000E+000 # Exc(2) +: 117.80000 -7.632385593629E+001 # Etot +: 117.80000 2.872482696148E-009 # Eadded +: 117.80000 -9.999999999658E+000 # Charge [system] +: 117.80000 -9.067985412375E-007 -8.267601949178E-001 -1.480493657530E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 118.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 118.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 118.00000 9.178263009833E+000 # Enuc +: 118.00000 -1.230886908169E+002 # Ecore +: 118.00000 4.686153420556E+001 # Ecoul +: 118.00000 -9.274962334762E+000 # Exc(1) +: 118.00000 0.000000000000E+000 # Exc(2) +: 118.00000 -7.632385593629E+001 # Etot +: 118.00000 2.877172278204E-009 # Eadded +: 118.00000 -9.999999999658E+000 # Charge [system] +: 118.00000 -9.067985456573E-007 -8.267601949211E-001 -1.462073677137E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 118.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 118.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 118.20000 9.178263009833E+000 # Enuc +: 118.20000 -1.230886908169E+002 # Ecore +: 118.20000 4.686153420556E+001 # Ecoul +: 118.20000 -9.274962334762E+000 # Exc(1) +: 118.20000 0.000000000000E+000 # Exc(2) +: 118.20000 -7.632385593628E+001 # Etot +: 118.20000 2.881890281969E-009 # Eadded +: 118.20000 -9.999999999658E+000 # Charge [system] +: 118.20000 -9.067985510603E-007 -8.267601949207E-001 -1.438091559339E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 118.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 118.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 118.40000 9.178263009833E+000 # Enuc +: 118.40000 -1.230886908169E+002 # Ecore +: 118.40000 4.686153420555E+001 # Ecoul +: 118.40000 -9.274962334760E+000 # Exc(1) +: 118.40000 0.000000000000E+000 # Exc(2) +: 118.40000 -7.632385593628E+001 # Etot +: 118.40000 2.886707761718E-009 # Eadded +: 118.40000 -9.999999999658E+000 # Charge [system] +: 118.40000 -9.067985570798E-007 -8.267601949170E-001 -1.408638933826E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 118.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 118.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 118.60000 9.178263009833E+000 # Enuc +: 118.60000 -1.230886908169E+002 # Ecore +: 118.60000 4.686153420555E+001 # Ecoul +: 118.60000 -9.274962334760E+000 # Exc(1) +: 118.60000 0.000000000000E+000 # Exc(2) +: 118.60000 -7.632385593627E+001 # Etot +: 118.60000 2.891411554629E-009 # Eadded +: 118.60000 -9.999999999657E+000 # Charge [system] +: 118.60000 -9.067985644499E-007 -8.267601949104E-001 -1.373828239120E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 118.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 118.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 118.80000 9.178263009833E+000 # Enuc +: 118.80000 -1.230886908169E+002 # Ecore +: 118.80000 4.686153420553E+001 # Ecoul +: 118.80000 -9.274962334757E+000 # Exc(1) +: 118.80000 0.000000000000E+000 # Exc(2) +: 118.80000 -7.632385593627E+001 # Etot +: 118.80000 2.896200612668E-009 # Eadded +: 118.80000 -9.999999999657E+000 # Charge [system] +: 118.80000 -9.067985717800E-007 -8.267601948998E-001 -1.333792294654E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 119.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 119.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 119.00000 9.178263009833E+000 # Enuc +: 119.00000 -1.230886908169E+002 # Ecore +: 119.00000 4.686153420552E+001 # Ecoul +: 119.00000 -9.274962334755E+000 # Exc(1) +: 119.00000 0.000000000000E+000 # Exc(2) +: 119.00000 -7.632385593626E+001 # Etot +: 119.00000 2.900975459852E-009 # Eadded +: 119.00000 -9.999999999657E+000 # Charge [system] +: 119.00000 -9.067985795058E-007 -8.267601948864E-001 -1.288683793084E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 119.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 119.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 119.20000 9.178263009833E+000 # Enuc +: 119.20000 -1.230886908168E+002 # Ecore +: 119.20000 4.686153420550E+001 # Ecoul +: 119.20000 -9.274962334754E+000 # Exc(1) +: 119.20000 0.000000000000E+000 # Exc(2) +: 119.20000 -7.632385593626E+001 # Etot +: 119.20000 2.905750307036E-009 # Eadded +: 119.20000 -9.999999999657E+000 # Charge [system] +: 119.20000 -9.067985865313E-007 -8.267601948698E-001 -1.238674718972E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 119.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 119.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 119.40000 9.178263009833E+000 # Enuc +: 119.40000 -1.230886908168E+002 # Ecore +: 119.40000 4.686153420548E+001 # Ecoul +: 119.40000 -9.274962334749E+000 # Exc(1) +: 119.40000 0.000000000000E+000 # Exc(2) +: 119.40000 -7.632385593625E+001 # Etot +: 119.40000 2.910383045673E-009 # Eadded +: 119.40000 -9.999999999656E+000 # Charge [system] +: 119.40000 -9.067985928236E-007 -8.267601948497E-001 -1.183955693394E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 119.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 119.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 119.60000 9.178263009833E+000 # Enuc +: 119.60000 -1.230886908168E+002 # Ecore +: 119.60000 4.686153420546E+001 # Ecoul +: 119.60000 -9.274962334749E+000 # Exc(1) +: 119.60000 0.000000000000E+000 # Exc(2) +: 119.60000 -7.632385593625E+001 # Etot +: 119.60000 2.915172103712E-009 # Eadded +: 119.60000 -9.999999999656E+000 # Charge [system] +: 119.60000 -9.067985993195E-007 -8.267601948274E-001 -1.124735245072E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 119.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 119.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 119.80000 9.178263009833E+000 # Enuc +: 119.80000 -1.230886908168E+002 # Ecore +: 119.80000 4.686153420543E+001 # Ecoul +: 119.80000 -9.274962334744E+000 # Exc(1) +: 119.80000 0.000000000000E+000 # Exc(2) +: 119.80000 -7.632385593624E+001 # Etot +: 119.80000 2.919875896623E-009 # Eadded +: 119.80000 -9.999999999656E+000 # Charge [system] +: 119.80000 -9.067986045107E-007 -8.267601948016E-001 -1.061239018061E-006 # Dipole moment [system] +: 119.80000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 120.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 120.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 120.00000 9.178263009833E+000 # Enuc +: 120.00000 -1.230886908167E+002 # Ecore +: 120.00000 4.686153420541E+001 # Ecoul +: 120.00000 -9.274962334742E+000 # Exc(1) +: 120.00000 0.000000000000E+000 # Exc(2) +: 120.00000 -7.632385593624E+001 # Etot +: 120.00000 2.924650743807E-009 # Eadded +: 120.00000 -9.999999999656E+000 # Charge [system] +: 120.00000 -9.067986070059E-007 -8.267601947737E-001 -9.937089110099E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 120.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 120.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 120.20000 9.178263009833E+000 # Enuc +: 120.20000 -1.230886908167E+002 # Ecore +: 120.20000 4.686153420539E+001 # Ecoul +: 120.20000 -9.274962334741E+000 # Exc(1) +: 120.20000 0.000000000000E+000 # Exc(2) +: 120.20000 -7.632385593624E+001 # Etot +: 120.20000 2.929340325863E-009 # Eadded +: 120.20000 -9.999999999655E+000 # Charge [system] +: 120.20000 -9.067986083429E-007 -8.267601947437E-001 -9.224021555422E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 120.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 120.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 120.40000 9.178263009833E+000 # Enuc +: 120.40000 -1.230886908167E+002 # Ecore +: 120.40000 4.686153420536E+001 # Ecoul +: 120.40000 -9.274962334735E+000 # Exc(1) +: 120.40000 0.000000000000E+000 # Exc(2) +: 120.40000 -7.632385593623E+001 # Etot +: 120.40000 2.934086751338E-009 # Eadded +: 120.40000 -9.999999999655E+000 # Charge [system] +: 120.40000 -9.067986073801E-007 -8.267601947109E-001 -8.475903371543E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 120.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 120.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 120.60000 9.178263009833E+000 # Enuc +: 120.60000 -1.230886908167E+002 # Ecore +: 120.60000 4.686153420534E+001 # Ecoul +: 120.60000 -9.274962334736E+000 # Exc(1) +: 120.60000 0.000000000000E+000 # Exc(2) +: 120.60000 -7.632385593623E+001 # Etot +: 120.60000 2.938833176813E-009 # Eadded +: 120.60000 -9.999999999655E+000 # Charge [system] +: 120.60000 -9.067986054845E-007 -8.267601946771E-001 -7.695583596632E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 120.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 120.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 120.80000 9.178263009833E+000 # Enuc +: 120.80000 -1.230886908166E+002 # Ecore +: 120.80000 4.686153420531E+001 # Ecoul +: 120.80000 -9.274962334731E+000 # Exc(1) +: 120.80000 0.000000000000E+000 # Exc(2) +: 120.80000 -7.632385593622E+001 # Etot +: 120.80000 2.943579602288E-009 # Eadded +: 120.80000 -9.999999999655E+000 # Charge [system] +: 120.80000 -9.067986004141E-007 -8.267601946410E-001 -6.886033610784E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 121.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 121.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 121.00000 9.178263009833E+000 # Enuc +: 121.00000 -1.230886908166E+002 # Ecore +: 121.00000 4.686153420528E+001 # Ecoul +: 121.00000 -9.274962334728E+000 # Exc(1) +: 121.00000 0.000000000000E+000 # Exc(2) +: 121.00000 -7.632385593622E+001 # Etot +: 121.00000 2.948311816908E-009 # Eadded +: 121.00000 -9.999999999654E+000 # Charge [system] +: 121.00000 -9.067985939364E-007 -8.267601946037E-001 -6.050335817506E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 121.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 121.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 121.20000 9.178263009833E+000 # Enuc +: 121.20000 -1.230886908166E+002 # Ecore +: 121.20000 4.686153420526E+001 # Ecoul +: 121.20000 -9.274962334728E+000 # Exc(1) +: 121.20000 0.000000000000E+000 # Exc(2) +: 121.20000 -7.632385593621E+001 # Etot +: 121.20000 2.953029820674E-009 # Eadded +: 121.20000 -9.999999999654E+000 # Charge [system] +: 121.20000 -9.067985862086E-007 -8.267601945657E-001 -5.191671908493E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 121.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 121.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 121.40000 9.178263009833E+000 # Enuc +: 121.40000 -1.230886908165E+002 # Ecore +: 121.40000 4.686153420523E+001 # Ecoul +: 121.40000 -9.274962334723E+000 # Exc(1) +: 121.40000 0.000000000000E+000 # Exc(2) +: 121.40000 -7.632385593621E+001 # Etot +: 121.40000 2.957776246149E-009 # Eadded +: 121.40000 -9.999999999654E+000 # Charge [system] +: 121.40000 -9.067985773844E-007 -8.267601945260E-001 -4.313310755974E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 121.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 121.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 121.60000 9.178263009833E+000 # Enuc +: 121.60000 -1.230886908165E+002 # Ecore +: 121.60000 4.686153420521E+001 # Ecoul +: 121.60000 -9.274962334723E+000 # Exc(1) +: 121.60000 0.000000000000E+000 # Exc(2) +: 121.60000 -7.632385593620E+001 # Etot +: 121.60000 2.962508460769E-009 # Eadded +: 121.60000 -9.999999999654E+000 # Charge [system] +: 121.60000 -9.067985676075E-007 -8.267601944864E-001 -3.418595958248E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 121.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 121.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 121.80000 9.178263009833E+000 # Enuc +: 121.80000 -1.230886908165E+002 # Ecore +: 121.80000 4.686153420518E+001 # Ecoul +: 121.80000 -9.274962334719E+000 # Exc(1) +: 121.80000 0.000000000000E+000 # Exc(2) +: 121.80000 -7.632385593620E+001 # Etot +: 121.80000 2.967198042825E-009 # Eadded +: 121.80000 -9.999999999653E+000 # Charge [system] +: 121.80000 -9.067985574563E-007 -8.267601944459E-001 -2.510933119783E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 122.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 122.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 122.00000 9.178263009833E+000 # Enuc +: 122.00000 -1.230886908165E+002 # Ecore +: 122.00000 4.686153420516E+001 # Ecoul +: 122.00000 -9.274962334717E+000 # Exc(1) +: 122.00000 0.000000000000E+000 # Exc(2) +: 122.00000 -7.632385593619E+001 # Etot +: 122.00000 2.971873414026E-009 # Eadded +: 122.00000 -9.999999999653E+000 # Charge [system] +: 122.00000 -9.067985470222E-007 -8.267601944052E-001 -1.593776884665E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 122.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 122.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 122.20000 9.178263009833E+000 # Enuc +: 122.20000 -1.230886908164E+002 # Ecore +: 122.20000 4.686153420513E+001 # Ecoul +: 122.20000 -9.274962334716E+000 # Exc(1) +: 122.20000 0.000000000000E+000 # Exc(2) +: 122.20000 -7.632385593619E+001 # Etot +: 122.20000 2.976534574373E-009 # Eadded +: 122.20000 -9.999999999653E+000 # Charge [system] +: 122.20000 -9.067985372393E-007 -8.267601943650E-001 -6.706177825077E-008 # Dipole moment [system] +: 122.20000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 122.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 122.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 122.40000 9.178263009833E+000 # Enuc +: 122.40000 -1.230886908164E+002 # Ecore +: 122.40000 4.686153420510E+001 # Ecoul +: 122.40000 -9.274962334711E+000 # Exc(1) +: 122.40000 0.000000000000E+000 # Exc(2) +: 122.40000 -7.632385593618E+001 # Etot +: 122.40000 2.981280999848E-009 # Eadded +: 122.40000 -9.999999999653E+000 # Charge [system] +: 122.40000 -9.067985279683E-007 -8.267601943244E-001 2.550310475660E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 122.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 122.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 122.60000 9.178263009833E+000 # Enuc +: 122.60000 -1.230886908164E+002 # Ecore +: 122.60000 4.686153420507E+001 # Ecoul +: 122.60000 -9.274962334710E+000 # Exc(1) +: 122.60000 0.000000000000E+000 # Exc(2) +: 122.60000 -7.632385593618E+001 # Etot +: 122.60000 2.986055847032E-009 # Eadded +: 122.60000 -9.999999999652E+000 # Charge [system] +: 122.60000 -9.067985193298E-007 -8.267601942848E-001 1.179647227936E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 122.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 122.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 122.80000 9.178263009833E+000 # Enuc +: 122.80000 -1.230886908163E+002 # Ecore +: 122.80000 4.686153420504E+001 # Ecoul +: 122.80000 -9.274962334707E+000 # Exc(1) +: 122.80000 0.000000000000E+000 # Exc(2) +: 122.80000 -7.632385593617E+001 # Etot +: 122.80000 2.990745429088E-009 # Eadded +: 122.80000 -9.999999999652E+000 # Charge [system] +: 122.80000 -9.067985123896E-007 -8.267601942459E-001 2.099712540874E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 123.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 123.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 123.00000 9.178263009833E+000 # Enuc +: 123.00000 -1.230886908163E+002 # Ecore +: 123.00000 4.686153420501E+001 # Ecoul +: 123.00000 -9.274962334704E+000 # Exc(1) +: 123.00000 0.000000000000E+000 # Exc(2) +: 123.00000 -7.632385593617E+001 # Etot +: 123.00000 2.995420800289E-009 # Eadded +: 123.00000 -9.999999999652E+000 # Charge [system] +: 123.00000 -9.067985066221E-007 -8.267601942077E-001 3.011726329964E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 123.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 123.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 123.20000 9.178263009833E+000 # Enuc +: 123.20000 -1.230886908163E+002 # Ecore +: 123.20000 4.686153420498E+001 # Ecoul +: 123.20000 -9.274962334701E+000 # Exc(1) +: 123.20000 0.000000000000E+000 # Exc(2) +: 123.20000 -7.632385593616E+001 # Etot +: 123.20000 3.000195647473E-009 # Eadded +: 123.20000 -9.999999999652E+000 # Charge [system] +: 123.20000 -9.067985029107E-007 -8.267601941712E-001 3.912218812955E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 123.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 123.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 123.40000 9.178263009833E+000 # Enuc +: 123.40000 -1.230886908162E+002 # Ecore +: 123.40000 4.686153420495E+001 # Ecoul +: 123.40000 -9.274962334698E+000 # Exc(1) +: 123.40000 0.000000000000E+000 # Exc(2) +: 123.40000 -7.632385593616E+001 # Etot +: 123.40000 3.004814175256E-009 # Eadded +: 123.40000 -9.999999999652E+000 # Charge [system] +: 123.40000 -9.067985014876E-007 -8.267601941358E-001 4.797764270692E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 123.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 123.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 123.60000 9.178263009833E+000 # Enuc +: 123.60000 -1.230886908162E+002 # Ecore +: 123.60000 4.686153420491E+001 # Ecoul +: 123.60000 -9.274962334694E+000 # Exc(1) +: 123.60000 0.000000000000E+000 # Exc(2) +: 123.60000 -7.632385593616E+001 # Etot +: 123.60000 3.009603233295E-009 # Eadded +: 123.60000 -9.999999999651E+000 # Charge [system] +: 123.60000 -9.067985009159E-007 -8.267601941023E-001 5.664994099474E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 123.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 123.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 123.80000 9.178263009833E+000 # Enuc +: 123.80000 -1.230886908162E+002 # Ecore +: 123.80000 4.686153420488E+001 # Ecoul +: 123.80000 -9.274962334691E+000 # Exc(1) +: 123.80000 0.000000000000E+000 # Exc(2) +: 123.80000 -7.632385593615E+001 # Etot +: 123.80000 3.014250182787E-009 # Eadded +: 123.80000 -9.999999999651E+000 # Charge [system] +: 123.80000 -9.067985031370E-007 -8.267601940710E-001 6.510609612003E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 124.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 124.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 124.00000 9.178263009833E+000 # Enuc +: 124.00000 -1.230886908161E+002 # Ecore +: 124.00000 4.686153420484E+001 # Ecoul +: 124.00000 -9.274962334687E+000 # Exc(1) +: 124.00000 0.000000000000E+000 # Exc(2) +: 124.00000 -7.632385593615E+001 # Etot +: 124.00000 3.019039240826E-009 # Eadded +: 124.00000 -9.999999999651E+000 # Charge [system] +: 124.00000 -9.067985056932E-007 -8.267601940416E-001 7.331394583678E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 124.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 124.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 124.20000 9.178263009833E+000 # Enuc +: 124.20000 -1.230886908161E+002 # Ecore +: 124.20000 4.686153420481E+001 # Ecoul +: 124.20000 -9.274962334683E+000 # Exc(1) +: 124.20000 0.000000000000E+000 # Exc(2) +: 124.20000 -7.632385593614E+001 # Etot +: 124.20000 3.023686190318E-009 # Eadded +: 124.20000 -9.999999999651E+000 # Charge [system] +: 124.20000 -9.067985102445E-007 -8.267601940152E-001 8.124227495531E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 124.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 124.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 124.40000 9.178263009833E+000 # Enuc +: 124.40000 -1.230886908161E+002 # Ecore +: 124.40000 4.686153420479E+001 # Ecoul +: 124.40000 -9.274962334681E+000 # Exc(1) +: 124.40000 0.000000000000E+000 # Exc(2) +: 124.40000 -7.632385593614E+001 # Etot +: 124.40000 3.028418404938E-009 # Eadded +: 124.40000 -9.999999999650E+000 # Charge [system] +: 124.40000 -9.067985158601E-007 -8.267601939915E-001 8.886093393362E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 124.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 124.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 124.60000 9.178263009833E+000 # Enuc +: 124.60000 -1.230886908160E+002 # Ecore +: 124.60000 4.686153420475E+001 # Ecoul +: 124.60000 -9.274962334676E+000 # Exc(1) +: 124.60000 0.000000000000E+000 # Exc(2) +: 124.60000 -7.632385593613E+001 # Etot +: 124.60000 3.033122197849E-009 # Eadded +: 124.60000 -9.999999999650E+000 # Charge [system] +: 124.60000 -9.067985218025E-007 -8.267601939706E-001 9.614095365234E-007 # Dipole moment [system] +: 124.60000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 124.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 124.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 124.80000 9.178263009833E+000 # Enuc +: 124.80000 -1.230886908160E+002 # Ecore +: 124.80000 4.686153420473E+001 # Ecoul +: 124.80000 -9.274962334675E+000 # Exc(1) +: 124.80000 0.000000000000E+000 # Exc(2) +: 124.80000 -7.632385593613E+001 # Etot +: 124.80000 3.037868623323E-009 # Eadded +: 124.80000 -9.999999999650E+000 # Charge [system] +: 124.80000 -9.067985289421E-007 -8.267601939536E-001 1.030546555135E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 125.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 125.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 125.00000 9.178263009833E+000 # Enuc +: 125.00000 -1.230886908160E+002 # Ecore +: 125.00000 4.686153420470E+001 # Ecoul +: 125.00000 -9.274962334671E+000 # Exc(1) +: 125.00000 0.000000000000E+000 # Exc(2) +: 125.00000 -7.632385593612E+001 # Etot +: 125.00000 3.042558205379E-009 # Eadded +: 125.00000 -9.999999999650E+000 # Charge [system] +: 125.00000 -9.067985352785E-007 -8.267601939396E-001 1.095757565998E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 125.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 125.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 125.20000 9.178263009833E+000 # Enuc +: 125.20000 -1.230886908160E+002 # Ecore +: 125.20000 4.686153420468E+001 # Ecoul +: 125.20000 -9.274962334668E+000 # Exc(1) +: 125.20000 0.000000000000E+000 # Exc(2) +: 125.20000 -7.632385593612E+001 # Etot +: 125.20000 3.047347263418E-009 # Eadded +: 125.20000 -9.999999999649E+000 # Charge [system] +: 125.20000 -9.067985410522E-007 -8.267601939297E-001 1.156794697059E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 125.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 125.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 125.40000 9.178263009833E+000 # Enuc +: 125.40000 -1.230886908160E+002 # Ecore +: 125.40000 4.686153420467E+001 # Ecoul +: 125.40000 -9.274962334668E+000 # Exc(1) +: 125.40000 0.000000000000E+000 # Exc(2) +: 125.40000 -7.632385593611E+001 # Etot +: 125.40000 3.052107899748E-009 # Eadded +: 125.40000 -9.999999999649E+000 # Charge [system] +: 125.40000 -9.067985466352E-007 -8.267601939238E-001 1.213425974994E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 125.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 125.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 125.60000 9.178263009833E+000 # Enuc +: 125.60000 -1.230886908159E+002 # Ecore +: 125.60000 4.686153420465E+001 # Ecoul +: 125.60000 -9.274962334663E+000 # Exc(1) +: 125.60000 0.000000000000E+000 # Exc(2) +: 125.60000 -7.632385593611E+001 # Etot +: 125.60000 3.056868536078E-009 # Eadded +: 125.60000 -9.999999999649E+000 # Charge [system] +: 125.60000 -9.067985511052E-007 -8.267601939215E-001 1.265436206579E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 125.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 125.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 125.80000 9.178263009833E+000 # Enuc +: 125.80000 -1.230886908159E+002 # Ecore +: 125.80000 4.686153420466E+001 # Ecoul +: 125.80000 -9.274962334666E+000 # Exc(1) +: 125.80000 0.000000000000E+000 # Exc(2) +: 125.80000 -7.632385593610E+001 # Etot +: 125.80000 3.061629172407E-009 # Eadded +: 125.80000 -9.999999999649E+000 # Charge [system] +: 125.80000 -9.067985541826E-007 -8.267601939240E-001 1.312627797183E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 126.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 126.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 126.00000 9.178263009833E+000 # Enuc +: 126.00000 -1.230886908159E+002 # Ecore +: 126.00000 4.686153420465E+001 # Ecoul +: 126.00000 -9.274962334663E+000 # Exc(1) +: 126.00000 0.000000000000E+000 # Exc(2) +: 126.00000 -7.632385593610E+001 # Etot +: 126.00000 3.066347176173E-009 # Eadded +: 126.00000 -9.999999999648E+000 # Charge [system] +: 126.00000 -9.067985561299E-007 -8.267601939302E-001 1.354821500238E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 126.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 126.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 126.20000 9.178263009833E+000 # Enuc +: 126.20000 -1.230886908159E+002 # Ecore +: 126.20000 4.686153420466E+001 # Ecoul +: 126.20000 -9.274962334663E+000 # Exc(1) +: 126.20000 0.000000000000E+000 # Exc(2) +: 126.20000 -7.632385593609E+001 # Etot +: 126.20000 3.071150445066E-009 # Eadded +: 126.20000 -9.999999999648E+000 # Charge [system] +: 126.20000 -9.067985563947E-007 -8.267601939408E-001 1.391857099835E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 126.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 126.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 126.40000 9.178263009833E+000 # Enuc +: 126.40000 -1.230886908159E+002 # Ecore +: 126.40000 4.686153420468E+001 # Ecoul +: 126.40000 -9.274962334666E+000 # Exc(1) +: 126.40000 0.000000000000E+000 # Exc(2) +: 126.40000 -7.632385593609E+001 # Etot +: 126.40000 3.075868448832E-009 # Eadded +: 126.40000 -9.999999999648E+000 # Charge [system] +: 126.40000 -9.067985558848E-007 -8.267601939558E-001 1.423594017642E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 126.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 126.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 126.60000 9.178263009833E+000 # Enuc +: 126.60000 -1.230886908159E+002 # Ecore +: 126.60000 4.686153420469E+001 # Ecoul +: 126.60000 -9.274962334664E+000 # Exc(1) +: 126.60000 0.000000000000E+000 # Exc(2) +: 126.60000 -7.632385593608E+001 # Etot +: 126.60000 3.080543820033E-009 # Eadded +: 126.60000 -9.999999999648E+000 # Charge [system] +: 126.60000 -9.067985532402E-007 -8.267601939743E-001 1.449911846841E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 126.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 126.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 126.80000 9.178263009833E+000 # Enuc +: 126.80000 -1.230886908160E+002 # Ecore +: 126.80000 4.686153420472E+001 # Ecoul +: 126.80000 -9.274962334669E+000 # Exc(1) +: 126.80000 0.000000000000E+000 # Exc(2) +: 126.80000 -7.632385593608E+001 # Etot +: 126.80000 3.085304456363E-009 # Eadded +: 126.80000 -9.999999999647E+000 # Charge [system] +: 126.80000 -9.067985496382E-007 -8.267601939974E-001 1.470710808963E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 127.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 127.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 127.00000 9.178263009833E+000 # Enuc +: 127.00000 -1.230886908160E+002 # Ecore +: 127.00000 4.686153420474E+001 # Ecoul +: 127.00000 -9.274962334669E+000 # Exc(1) +: 127.00000 0.000000000000E+000 # Exc(2) +: 127.00000 -7.632385593607E+001 # Etot +: 127.00000 3.090008249274E-009 # Eadded +: 127.00000 -9.999999999647E+000 # Charge [system] +: 127.00000 -9.067985453740E-007 -8.267601940238E-001 1.485912132214E-006 # Dipole moment [system] +: 127.00000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 127.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 127.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 127.20000 9.178263009833E+000 # Enuc +: 127.20000 -1.230886908160E+002 # Ecore +: 127.20000 4.686153420477E+001 # Ecoul +: 127.20000 -9.274962334672E+000 # Exc(1) +: 127.20000 0.000000000000E+000 # Exc(2) +: 127.20000 -7.632385593607E+001 # Etot +: 127.20000 3.094754674748E-009 # Eadded +: 127.20000 -9.999999999647E+000 # Charge [system] +: 127.20000 -9.067985402341E-007 -8.267601940536E-001 1.495458350216E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 127.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 127.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 127.40000 9.178263009833E+000 # Enuc +: 127.40000 -1.230886908160E+002 # Ecore +: 127.40000 4.686153420481E+001 # Ecoul +: 127.40000 -9.274962334677E+000 # Exc(1) +: 127.40000 0.000000000000E+000 # Exc(2) +: 127.40000 -7.632385593607E+001 # Etot +: 127.40000 3.099515311078E-009 # Eadded +: 127.40000 -9.999999999647E+000 # Charge [system] +: 127.40000 -9.067985345698E-007 -8.267601940870E-001 1.499313518108E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 127.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 127.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 127.60000 9.178263009833E+000 # Enuc +: 127.60000 -1.230886908161E+002 # Ecore +: 127.60000 4.686153420485E+001 # Ecoul +: 127.60000 -9.274962334678E+000 # Exc(1) +: 127.60000 0.000000000000E+000 # Exc(2) +: 127.60000 -7.632385593606E+001 # Etot +: 127.60000 3.104204893134E-009 # Eadded +: 127.60000 -9.999999999646E+000 # Charge [system] +: 127.60000 -9.067985290946E-007 -8.267601941226E-001 1.497463349757E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 127.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 127.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 127.80000 9.178263009833E+000 # Enuc +: 127.80000 -1.230886908161E+002 # Ecore +: 127.80000 4.686153420489E+001 # Ecoul +: 127.80000 -9.274962334683E+000 # Exc(1) +: 127.80000 0.000000000000E+000 # Exc(2) +: 127.80000 -7.632385593606E+001 # Etot +: 127.80000 3.108979740318E-009 # Eadded +: 127.80000 -9.999999999646E+000 # Charge [system] +: 127.80000 -9.067985243528E-007 -8.267601941612E-001 1.489915268224E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 128.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 128.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 128.00000 9.178263009833E+000 # Enuc +: 128.00000 -1.230886908161E+002 # Ecore +: 128.00000 4.686153420493E+001 # Ecoul +: 128.00000 -9.274962334686E+000 # Exc(1) +: 128.00000 0.000000000000E+000 # Exc(2) +: 128.00000 -7.632385593605E+001 # Etot +: 128.00000 3.113754587503E-009 # Eadded +: 128.00000 -9.999999999646E+000 # Charge [system] +: 128.00000 -9.067985198291E-007 -8.267601942017E-001 1.476698378046E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 128.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 128.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 128.20000 9.178263009833E+000 # Enuc +: 128.20000 -1.230886908162E+002 # Ecore +: 128.20000 4.686153420497E+001 # Ecoul +: 128.20000 -9.274962334690E+000 # Exc(1) +: 128.20000 0.000000000000E+000 # Exc(2) +: 128.20000 -7.632385593605E+001 # Etot +: 128.20000 3.118429958704E-009 # Eadded +: 128.20000 -9.999999999646E+000 # Charge [system] +: 128.20000 -9.067985162652E-007 -8.267601942435E-001 1.457863352954E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 128.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 128.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 128.40000 9.178263009833E+000 # Enuc +: 128.40000 -1.230886908162E+002 # Ecore +: 128.40000 4.686153420502E+001 # Ecoul +: 128.40000 -9.274962334694E+000 # Exc(1) +: 128.40000 0.000000000000E+000 # Exc(2) +: 128.40000 -7.632385593604E+001 # Etot +: 128.40000 3.123176384179E-009 # Eadded +: 128.40000 -9.999999999645E+000 # Charge [system] +: 128.40000 -9.067985143600E-007 -8.267601942871E-001 1.433482239773E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 128.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 128.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 128.60000 9.178263009833E+000 # Enuc +: 128.60000 -1.230886908162E+002 # Ecore +: 128.60000 4.686153420506E+001 # Ecoul +: 128.60000 -9.274962334697E+000 # Exc(1) +: 128.60000 0.000000000000E+000 # Exc(2) +: 128.60000 -7.632385593604E+001 # Etot +: 128.60000 3.127894387944E-009 # Eadded +: 128.60000 -9.999999999645E+000 # Charge [system] +: 128.60000 -9.067985143476E-007 -8.267601943309E-001 1.403648184527E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 128.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 128.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 128.80000 9.178263009833E+000 # Enuc +: 128.80000 -1.230886908163E+002 # Ecore +: 128.80000 4.686153420510E+001 # Ecoul +: 128.80000 -9.274962334701E+000 # Exc(1) +: 128.80000 0.000000000000E+000 # Exc(2) +: 128.80000 -7.632385593603E+001 # Etot +: 128.80000 3.132612391710E-009 # Eadded +: 128.80000 -9.999999999645E+000 # Charge [system] +: 128.80000 -9.067985159490E-007 -8.267601943752E-001 1.368475076067E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 129.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 129.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 129.00000 9.178263009833E+000 # Enuc +: 129.00000 -1.230886908163E+002 # Ecore +: 129.00000 4.686153420513E+001 # Ecoul +: 129.00000 -9.274962334704E+000 # Exc(1) +: 129.00000 0.000000000000E+000 # Exc(2) +: 129.00000 -7.632385593603E+001 # Etot +: 129.00000 3.137344606330E-009 # Eadded +: 129.00000 -9.999999999645E+000 # Charge [system] +: 129.00000 -9.067985190922E-007 -8.267601944196E-001 1.328097111270E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 129.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 129.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 129.20000 9.178263009833E+000 # Enuc +: 129.20000 -1.230886908163E+002 # Ecore +: 129.20000 4.686153420517E+001 # Ecoul +: 129.20000 -9.274962334706E+000 # Exc(1) +: 129.20000 0.000000000000E+000 # Exc(2) +: 129.20000 -7.632385593602E+001 # Etot +: 129.20000 3.142133664369E-009 # Eadded +: 129.20000 -9.999999999644E+000 # Charge [system] +: 129.20000 -9.067985239454E-007 -8.267601944630E-001 1.282668283456E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 129.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 129.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 129.40000 9.178263009833E+000 # Enuc +: 129.40000 -1.230886908163E+002 # Ecore +: 129.40000 4.686153420520E+001 # Ecoul +: 129.40000 -9.274962334708E+000 # Exc(1) +: 129.40000 0.000000000000E+000 # Exc(2) +: 129.40000 -7.632385593602E+001 # Etot +: 129.40000 3.146823246425E-009 # Eadded +: 129.40000 -9.999999999644E+000 # Charge [system] +: 129.40000 -9.067985312212E-007 -8.267601945060E-001 1.232361794489E-006 # Dipole moment [system] +: 129.40000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 129.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 129.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 129.60000 9.178263009833E+000 # Enuc +: 129.60000 -1.230886908164E+002 # Ecore +: 129.60000 4.686153420523E+001 # Ecoul +: 129.60000 -9.274962334711E+000 # Exc(1) +: 129.60000 0.000000000000E+000 # Exc(2) +: 129.60000 -7.632385593601E+001 # Etot +: 129.60000 3.151484406771E-009 # Eadded +: 129.60000 -9.999999999644E+000 # Charge [system] +: 129.60000 -9.067985394639E-007 -8.267601945475E-001 1.177369395311E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 129.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 129.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 129.80000 9.178263009833E+000 # Enuc +: 129.80000 -1.230886908164E+002 # Ecore +: 129.80000 4.686153420525E+001 # Ecoul +: 129.80000 -9.274962334711E+000 # Exc(1) +: 129.80000 0.000000000000E+000 # Exc(2) +: 129.80000 -7.632385593601E+001 # Etot +: 129.80000 3.156230832246E-009 # Eadded +: 129.80000 -9.999999999644E+000 # Charge [system] +: 129.80000 -9.067985483519E-007 -8.267601945873E-001 1.117900653707E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 130.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 130.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 130.00000 9.178263009833E+000 # Enuc +: 130.00000 -1.230886908164E+002 # Ecore +: 130.00000 4.686153420527E+001 # Ecoul +: 130.00000 -9.274962334714E+000 # Exc(1) +: 130.00000 0.000000000000E+000 # Exc(2) +: 130.00000 -7.632385593600E+001 # Etot +: 130.00000 3.161019890285E-009 # Eadded +: 130.00000 -9.999999999643E+000 # Charge [system] +: 130.00000 -9.067985586968E-007 -8.267601946257E-001 1.054182156280E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 130.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 130.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 130.20000 9.178263009833E+000 # Enuc +: 130.20000 -1.230886908164E+002 # Ecore +: 130.20000 4.686153420528E+001 # Ecoul +: 130.20000 -9.274962334713E+000 # Exc(1) +: 130.20000 0.000000000000E+000 # Exc(2) +: 130.20000 -7.632385593600E+001 # Etot +: 130.20000 3.165681050632E-009 # Eadded +: 130.20000 -9.999999999643E+000 # Charge [system] +: 130.20000 -9.067985692097E-007 -8.267601946615E-001 9.864566460471E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 130.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 130.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 130.40000 9.178263009833E+000 # Enuc +: 130.40000 -1.230886908164E+002 # Ecore +: 130.40000 4.686153420529E+001 # Ecoul +: 130.40000 -9.274962334712E+000 # Exc(1) +: 130.40000 0.000000000000E+000 # Exc(2) +: 130.40000 -7.632385593599E+001 # Etot +: 130.40000 3.170441686962E-009 # Eadded +: 130.40000 -9.999999999643E+000 # Charge [system] +: 130.40000 -9.067985793284E-007 -8.267601946954E-001 9.149820964156E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 130.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 130.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 130.60000 9.178263009833E+000 # Enuc +: 130.60000 -1.230886908164E+002 # Ecore +: 130.60000 4.686153420531E+001 # Ecoul +: 130.60000 -9.274962334714E+000 # Exc(1) +: 130.60000 0.000000000000E+000 # Exc(2) +: 130.60000 -7.632385593599E+001 # Etot +: 130.60000 3.175145479872E-009 # Eadded +: 130.60000 -9.999999999643E+000 # Charge [system] +: 130.60000 -9.067985893749E-007 -8.267601947270E-001 8.400307291421E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 130.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 130.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 130.80000 9.178263009833E+000 # Enuc +: 130.80000 -1.230886908164E+002 # Ecore +: 130.80000 4.686153420531E+001 # Ecoul +: 130.80000 -9.274962334710E+000 # Exc(1) +: 130.80000 0.000000000000E+000 # Exc(2) +: 130.80000 -7.632385593598E+001 # Etot +: 130.80000 3.179849272783E-009 # Eadded +: 130.80000 -9.999999999642E+000 # Charge [system] +: 130.80000 -9.067985990605E-007 -8.267601947555E-001 7.618879774629E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 131.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 131.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 131.00000 9.178263009833E+000 # Enuc +: 131.00000 -1.230886908164E+002 # Ecore +: 131.00000 4.686153420532E+001 # Ecoul +: 131.00000 -9.274962334713E+000 # Exc(1) +: 131.00000 0.000000000000E+000 # Exc(2) +: 131.00000 -7.632385593598E+001 # Etot +: 131.00000 3.184581487403E-009 # Eadded +: 131.00000 -9.999999999642E+000 # Charge [system] +: 131.00000 -9.067986062934E-007 -8.267601947821E-001 6.808513988357E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 131.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 131.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 131.20000 9.178263009833E+000 # Enuc +: 131.20000 -1.230886908164E+002 # Ecore +: 131.20000 4.686153420531E+001 # Ecoul +: 131.20000 -9.274962334710E+000 # Exc(1) +: 131.20000 0.000000000000E+000 # Exc(2) +: 131.20000 -7.632385593598E+001 # Etot +: 131.20000 3.189271069459E-009 # Eadded +: 131.20000 -9.999999999642E+000 # Charge [system] +: 131.20000 -9.067986130390E-007 -8.267601948055E-001 5.972295424042E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 131.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 131.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 131.40000 9.178263009833E+000 # Enuc +: 131.40000 -1.230886908164E+002 # Ecore +: 131.40000 4.686153420531E+001 # Ecoul +: 131.40000 -9.274962334708E+000 # Exc(1) +: 131.40000 0.000000000000E+000 # Exc(2) +: 131.40000 -7.632385593597E+001 # Etot +: 131.40000 3.194031705789E-009 # Eadded +: 131.40000 -9.999999999642E+000 # Charge [system] +: 131.40000 -9.067986171723E-007 -8.267601948265E-001 5.113407734335E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 131.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 131.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 131.60000 9.178263009833E+000 # Enuc +: 131.60000 -1.230886908164E+002 # Ecore +: 131.60000 4.686153420531E+001 # Ecoul +: 131.60000 -9.274962334709E+000 # Exc(1) +: 131.60000 0.000000000000E+000 # Exc(2) +: 131.60000 -7.632385593597E+001 # Etot +: 131.60000 3.198778131264E-009 # Eadded +: 131.60000 -9.999999999641E+000 # Charge [system] +: 131.60000 -9.067986196029E-007 -8.267601948450E-001 4.235120621430E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 131.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 131.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 131.80000 9.178263009833E+000 # Enuc +: 131.80000 -1.230886908164E+002 # Ecore +: 131.80000 4.686153420530E+001 # Ecoul +: 131.80000 -9.274962334704E+000 # Exc(1) +: 131.80000 0.000000000000E+000 # Exc(2) +: 131.80000 -7.632385593596E+001 # Etot +: 131.80000 3.203552978448E-009 # Eadded +: 131.80000 -9.999999999641E+000 # Charge [system] +: 131.80000 -9.067986198256E-007 -8.267601948603E-001 3.340777380632E-007 # Dipole moment [system] +: 131.80000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 132.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 132.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 132.00000 9.178263009833E+000 # Enuc +: 132.00000 -1.230886908164E+002 # Ecore +: 132.00000 4.686153420531E+001 # Ecoul +: 132.00000 -9.274962334706E+000 # Exc(1) +: 132.00000 0.000000000000E+000 # Exc(2) +: 132.00000 -7.632385593596E+001 # Etot +: 132.00000 3.208270982213E-009 # Eadded +: 132.00000 -9.999999999641E+000 # Charge [system] +: 132.00000 -9.067986177676E-007 -8.267601948737E-001 2.433782179939E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 132.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 132.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 132.20000 9.178263009833E+000 # Enuc +: 132.20000 -1.230886908164E+002 # Ecore +: 132.20000 4.686153420530E+001 # Ecoul +: 132.20000 -9.274962334703E+000 # Exc(1) +: 132.20000 0.000000000000E+000 # Exc(2) +: 132.20000 -7.632385593595E+001 # Etot +: 132.20000 3.213017407688E-009 # Eadded +: 132.20000 -9.999999999641E+000 # Charge [system] +: 132.20000 -9.067986138043E-007 -8.267601948841E-001 1.517587105246E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 132.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 132.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 132.40000 9.178263009833E+000 # Enuc +: 132.40000 -1.230886908164E+002 # Ecore +: 132.40000 4.686153420529E+001 # Ecoul +: 132.40000 -9.274962334702E+000 # Exc(1) +: 132.40000 0.000000000000E+000 # Exc(2) +: 132.40000 -7.632385593595E+001 # Etot +: 132.40000 3.217778044018E-009 # Eadded +: 132.40000 -9.999999999640E+000 # Charge [system] +: 132.40000 -9.067986078686E-007 -8.267601948921E-001 5.956790081746E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 132.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 132.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 132.60000 9.178263009833E+000 # Enuc +: 132.60000 -1.230886908164E+002 # Ecore +: 132.60000 4.686153420529E+001 # Ecoul +: 132.60000 -9.274962334703E+000 # Exc(1) +: 132.60000 0.000000000000E+000 # Exc(2) +: 132.60000 -7.632385593594E+001 # Etot +: 132.60000 3.222496047783E-009 # Eadded +: 132.60000 -9.999999999640E+000 # Charge [system] +: 132.60000 -9.067986003308E-007 -8.267601948980E-001 -3.284337453324E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 132.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 132.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 132.80000 9.178263009833E+000 # Enuc +: 132.80000 -1.230886908164E+002 # Ecore +: 132.80000 4.686153420528E+001 # Ecoul +: 132.80000 -9.274962334699E+000 # Exc(1) +: 132.80000 0.000000000000E+000 # Exc(2) +: 132.80000 -7.632385593594E+001 # Etot +: 132.80000 3.227214051549E-009 # Eadded +: 132.80000 -9.999999999640E+000 # Charge [system] +: 132.80000 -9.067985910289E-007 -8.267601949009E-001 -1.251234641740E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 133.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 133.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 133.00000 9.178263009833E+000 # Enuc +: 133.00000 -1.230886908163E+002 # Ecore +: 133.00000 4.686153420528E+001 # Ecoul +: 133.00000 -9.274962334701E+000 # Exc(1) +: 133.00000 0.000000000000E+000 # Exc(2) +: 133.00000 -7.632385593593E+001 # Etot +: 133.00000 3.231932055314E-009 # Eadded +: 133.00000 -9.999999999640E+000 # Charge [system] +: 133.00000 -9.067985810798E-007 -8.267601949021E-001 -2.169212398205E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 133.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 133.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 133.20000 9.178263009833E+000 # Enuc +: 133.20000 -1.230886908163E+002 # Ecore +: 133.20000 4.686153420528E+001 # Ecoul +: 133.20000 -9.274962334699E+000 # Exc(1) +: 133.20000 0.000000000000E+000 # Exc(2) +: 133.20000 -7.632385593593E+001 # Etot +: 133.20000 3.236607426516E-009 # Eadded +: 133.20000 -9.999999999639E+000 # Charge [system] +: 133.20000 -9.067985714782E-007 -8.267601949008E-001 -3.078874313640E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 133.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 133.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 133.40000 9.178263009833E+000 # Enuc +: 133.40000 -1.230886908163E+002 # Ecore +: 133.40000 4.686153420527E+001 # Ecoul +: 133.40000 -9.274962334698E+000 # Exc(1) +: 133.40000 0.000000000000E+000 # Exc(2) +: 133.40000 -7.632385593592E+001 # Etot +: 133.40000 3.241368062845E-009 # Eadded +: 133.40000 -9.999999999639E+000 # Charge [system] +: 133.40000 -9.067985615482E-007 -8.267601948971E-001 -3.976759571844E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 133.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 133.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 133.60000 9.178263009833E+000 # Enuc +: 133.60000 -1.230886908163E+002 # Ecore +: 133.60000 4.686153420527E+001 # Ecoul +: 133.60000 -9.274962334699E+000 # Exc(1) +: 133.60000 0.000000000000E+000 # Exc(2) +: 133.60000 -7.632385593592E+001 # Etot +: 133.60000 3.246057644901E-009 # Eadded +: 133.60000 -9.999999999639E+000 # Charge [system] +: 133.60000 -9.067985515595E-007 -8.267601948917E-001 -4.859452396817E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 133.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 133.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 133.80000 9.178263009833E+000 # Enuc +: 133.80000 -1.230886908163E+002 # Ecore +: 133.80000 4.686153420526E+001 # Ecoul +: 133.80000 -9.274962334697E+000 # Exc(1) +: 133.80000 0.000000000000E+000 # Exc(2) +: 133.80000 -7.632385593591E+001 # Etot +: 133.80000 3.250804070376E-009 # Eadded +: 133.80000 -9.999999999639E+000 # Charge [system] +: 133.80000 -9.067985428052E-007 -8.267601948836E-001 -5.723595050920E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 134.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 134.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 134.00000 9.178263009833E+000 # Enuc +: 134.00000 -1.230886908163E+002 # Ecore +: 134.00000 4.686153420526E+001 # Ecoul +: 134.00000 -9.274962334697E+000 # Exc(1) +: 134.00000 0.000000000000E+000 # Exc(2) +: 134.00000 -7.632385593591E+001 # Etot +: 134.00000 3.255536284996E-009 # Eadded +: 134.00000 -9.999999999638E+000 # Charge [system] +: 134.00000 -9.067985346442E-007 -8.267601948736E-001 -6.565900612541E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 134.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 134.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 134.20000 9.178263009833E+000 # Enuc +: 134.20000 -1.230886908163E+002 # Ecore +: 134.20000 4.686153420525E+001 # Ecoul +: 134.20000 -9.274962334696E+000 # Exc(1) +: 134.20000 0.000000000000E+000 # Exc(2) +: 134.20000 -7.632385593590E+001 # Etot +: 134.20000 3.260282710471E-009 # Eadded +: 134.20000 -9.999999999638E+000 # Charge [system] +: 134.20000 -9.067985286893E-007 -8.267601948617E-001 -7.383165469299E-007 # Dipole moment [system] +: 134.20000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 134.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 134.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 134.40000 9.178263009833E+000 # Enuc +: 134.40000 -1.230886908163E+002 # Ecore +: 134.40000 4.686153420524E+001 # Ecoul +: 134.40000 -9.274962334695E+000 # Exc(1) +: 134.40000 0.000000000000E+000 # Exc(2) +: 134.40000 -7.632385593590E+001 # Etot +: 134.40000 3.264986503382E-009 # Eadded +: 134.40000 -9.999999999638E+000 # Charge [system] +: 134.40000 -9.067985236992E-007 -8.267601948472E-001 -8.172281505663E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 134.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 134.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 134.60000 9.178263009833E+000 # Enuc +: 134.60000 -1.230886908163E+002 # Ecore +: 134.60000 4.686153420523E+001 # Ecoul +: 134.60000 -9.274962334694E+000 # Exc(1) +: 134.60000 0.000000000000E+000 # Exc(2) +: 134.60000 -7.632385593590E+001 # Etot +: 134.60000 3.269761350566E-009 # Eadded +: 134.60000 -9.999999999638E+000 # Charge [system] +: 134.60000 -9.067985212511E-007 -8.267601948312E-001 -8.930247926415E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 134.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 134.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 134.80000 9.178263009833E+000 # Enuc +: 134.80000 -1.230886908162E+002 # Ecore +: 134.80000 4.686153420522E+001 # Ecoul +: 134.80000 -9.274962334694E+000 # Exc(1) +: 134.80000 0.000000000000E+000 # Exc(2) +: 134.80000 -7.632385593589E+001 # Etot +: 134.80000 3.274408300058E-009 # Eadded +: 134.80000 -9.999999999637E+000 # Charge [system] +: 134.80000 -9.067985203669E-007 -8.267601948128E-001 -9.654182675521E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 135.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 135.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 135.00000 9.178263009833E+000 # Enuc +: 135.00000 -1.230886908162E+002 # Ecore +: 135.00000 4.686153420520E+001 # Ecoul +: 135.00000 -9.274962334691E+000 # Exc(1) +: 135.00000 0.000000000000E+000 # Exc(2) +: 135.00000 -7.632385593589E+001 # Etot +: 135.00000 3.279112092969E-009 # Eadded +: 135.00000 -9.999999999637E+000 # Charge [system] +: 135.00000 -9.067985204174E-007 -8.267601947925E-001 -1.034133337465E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 135.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 135.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 135.20000 9.178263009833E+000 # Enuc +: 135.20000 -1.230886908162E+002 # Ecore +: 135.20000 4.686153420519E+001 # Ecoul +: 135.20000 -9.274962334691E+000 # Exc(1) +: 135.20000 0.000000000000E+000 # Exc(2) +: 135.20000 -7.632385593588E+001 # Etot +: 135.20000 3.283858518444E-009 # Eadded +: 135.20000 -9.999999999637E+000 # Charge [system] +: 135.20000 -9.067985230770E-007 -8.267601947707E-001 -1.098908779581E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 135.40000 ### Estimated time remaining: 24 second(s) ### +: 135.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 135.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 135.40000 9.178263009833E+000 # Enuc +: 135.40000 -1.230886908162E+002 # Ecore +: 135.40000 4.686153420517E+001 # Ecoul +: 135.40000 -9.274962334688E+000 # Exc(1) +: 135.40000 0.000000000000E+000 # Exc(2) +: 135.40000 -7.632385593588E+001 # Etot +: 135.40000 3.288548100500E-009 # Eadded +: 135.40000 -9.999999999637E+000 # Charge [system] +: 135.40000 -9.067985265521E-007 -8.267601947465E-001 -1.159498380530E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 135.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 135.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 135.60000 9.178263009833E+000 # Enuc +: 135.60000 -1.230886908162E+002 # Ecore +: 135.60000 4.686153420515E+001 # Ecoul +: 135.60000 -9.274962334686E+000 # Exc(1) +: 135.60000 0.000000000000E+000 # Exc(2) +: 135.60000 -7.632385593587E+001 # Etot +: 135.60000 3.293308736829E-009 # Eadded +: 135.60000 -9.999999999636E+000 # Charge [system] +: 135.60000 -9.067985309052E-007 -8.267601947211E-001 -1.215671870385E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 135.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 135.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 135.80000 9.178263009833E+000 # Enuc +: 135.80000 -1.230886908161E+002 # Ecore +: 135.80000 4.686153420513E+001 # Ecoul +: 135.80000 -9.274962334685E+000 # Exc(1) +: 135.80000 0.000000000000E+000 # Exc(2) +: 135.80000 -7.632385593587E+001 # Etot +: 135.80000 3.297955686321E-009 # Eadded +: 135.80000 -9.999999999636E+000 # Charge [system] +: 135.80000 -9.067985363156E-007 -8.267601946940E-001 -1.267215798581E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 136.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 136.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 136.00000 9.178263009833E+000 # Enuc +: 136.00000 -1.230886908161E+002 # Ecore +: 136.00000 4.686153420510E+001 # Ecoul +: 136.00000 -9.274962334680E+000 # Exc(1) +: 136.00000 0.000000000000E+000 # Exc(2) +: 136.00000 -7.632385593586E+001 # Etot +: 136.00000 3.302773166070E-009 # Eadded +: 136.00000 -9.999999999636E+000 # Charge [system] +: 136.00000 -9.067985419131E-007 -8.267601946651E-001 -1.313934345471E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 136.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 136.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 136.20000 9.178263009833E+000 # Enuc +: 136.20000 -1.230886908161E+002 # Ecore +: 136.20000 4.686153420508E+001 # Ecoul +: 136.20000 -9.274962334680E+000 # Exc(1) +: 136.20000 0.000000000000E+000 # Exc(2) +: 136.20000 -7.632385593586E+001 # Etot +: 136.20000 3.307462748126E-009 # Eadded +: 136.20000 -9.999999999636E+000 # Charge [system] +: 136.20000 -9.067985483683E-007 -8.267601946355E-001 -1.355650065693E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 136.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 136.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 136.40000 9.178263009833E+000 # Enuc +: 136.40000 -1.230886908161E+002 # Ecore +: 136.40000 4.686153420505E+001 # Ecoul +: 136.40000 -9.274962334676E+000 # Exc(1) +: 136.40000 0.000000000000E+000 # Exc(2) +: 136.40000 -7.632385593585E+001 # Etot +: 136.40000 3.312209173600E-009 # Eadded +: 136.40000 -9.999999999635E+000 # Charge [system] +: 136.40000 -9.067985532431E-007 -8.267601946042E-001 -1.392204562180E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 136.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 136.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 136.60000 9.178263009833E+000 # Enuc +: 136.60000 -1.230886908160E+002 # Ecore +: 136.60000 4.686153420502E+001 # Ecoul +: 136.60000 -9.274962334672E+000 # Exc(1) +: 136.60000 0.000000000000E+000 # Exc(2) +: 136.60000 -7.632385593585E+001 # Etot +: 136.60000 3.316912966511E-009 # Eadded +: 136.60000 -9.999999999635E+000 # Charge [system] +: 136.60000 -9.067985575436E-007 -8.267601945722E-001 -1.423459086937E-006 # Dipole moment [system] +: 136.60000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 136.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 136.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 136.80000 9.178263009833E+000 # Enuc +: 136.80000 -1.230886908160E+002 # Ecore +: 136.80000 4.686153420500E+001 # Ecoul +: 136.80000 -9.274962334672E+000 # Exc(1) +: 136.80000 0.000000000000E+000 # Exc(2) +: 136.80000 -7.632385593584E+001 # Etot +: 136.80000 3.321602548567E-009 # Eadded +: 136.80000 -9.999999999635E+000 # Charge [system] +: 136.80000 -9.067985611691E-007 -8.267601945397E-001 -1.449295067879E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 137.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 137.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 137.00000 9.178263009833E+000 # Enuc +: 137.00000 -1.230886908160E+002 # Ecore +: 137.00000 4.686153420496E+001 # Ecoul +: 137.00000 -9.274962334665E+000 # Exc(1) +: 137.00000 0.000000000000E+000 # Exc(2) +: 137.00000 -7.632385593584E+001 # Etot +: 137.00000 3.326363184897E-009 # Eadded +: 137.00000 -9.999999999635E+000 # Charge [system] +: 137.00000 -9.067985629909E-007 -8.267601945061E-001 -1.469614561200E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 137.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 137.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 137.20000 9.178263009833E+000 # Enuc +: 137.20000 -1.230886908159E+002 # Ecore +: 137.20000 4.686153420494E+001 # Ecoul +: 137.20000 -9.274962334666E+000 # Exc(1) +: 137.20000 0.000000000000E+000 # Exc(2) +: 137.20000 -7.632385593583E+001 # Etot +: 137.20000 3.331095399517E-009 # Eadded +: 137.20000 -9.999999999634E+000 # Charge [system] +: 137.20000 -9.067985639511E-007 -8.267601944729E-001 -1.484340619681E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 137.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 137.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 137.40000 9.178263009833E+000 # Enuc +: 137.40000 -1.230886908159E+002 # Ecore +: 137.40000 4.686153420491E+001 # Ecoul +: 137.40000 -9.274962334661E+000 # Exc(1) +: 137.40000 0.000000000000E+000 # Exc(2) +: 137.40000 -7.632385593583E+001 # Etot +: 137.40000 3.335799192428E-009 # Eadded +: 137.40000 -9.999999999634E+000 # Charge [system] +: 137.40000 -9.067985631508E-007 -8.267601944390E-001 -1.493417584775E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 137.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 137.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 137.60000 9.178263009833E+000 # Enuc +: 137.60000 -1.230886908159E+002 # Ecore +: 137.60000 4.686153420489E+001 # Ecoul +: 137.60000 -9.274962334658E+000 # Exc(1) +: 137.60000 0.000000000000E+000 # Exc(2) +: 137.60000 -7.632385593582E+001 # Etot +: 137.60000 3.340488774484E-009 # Eadded +: 137.60000 -9.999999999634E+000 # Charge [system] +: 137.60000 -9.067985600178E-007 -8.267601944055E-001 -1.496811296543E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + mat_is_same: || A - B || = 6.8341098826019104 +rt_tddft_checkpoint: F not Hermitian vs tolerance 1.00E-08 + mat_is_same: || A - B || = 9.0961610112960258 +rt_tddft_checkpoint: F' not Hermitian vs tolerance 1.00E-08 +: 137.80000 ### WARNING: CHECKS FAILED ### +: 137.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 137.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 137.80000 9.178263009833E+000 # Enuc +: 137.80000 -1.230886908159E+002 # Ecore +: 137.80000 4.686153420487E+001 # Ecoul +: 137.80000 -9.274962334658E+000 # Exc(1) +: 137.80000 0.000000000000E+000 # Exc(2) +: 137.80000 -7.632385593582E+001 # Etot +: 137.80000 3.345263621668E-009 # Eadded +: 137.80000 -9.999999999634E+000 # Charge [system] +: 137.80000 -9.067985556573E-007 -8.267601943726E-001 -1.494509223803E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 138.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 138.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 138.00000 9.178263009833E+000 # Enuc +: 138.00000 -1.230886908158E+002 # Ecore +: 138.00000 4.686153420484E+001 # Ecoul +: 138.00000 -9.274962334652E+000 # Exc(1) +: 138.00000 0.000000000000E+000 # Exc(2) +: 138.00000 -7.632385593581E+001 # Etot +: 138.00000 3.349938992869E-009 # Eadded +: 138.00000 -9.999999999633E+000 # Charge [system] +: 138.00000 -9.067985499125E-007 -8.267601943396E-001 -1.486519721502E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 138.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 138.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 138.20000 9.178263009833E+000 # Enuc +: 138.20000 -1.230886908158E+002 # Ecore +: 138.20000 4.686153420483E+001 # Ecoul +: 138.20000 -9.274962334653E+000 # Exc(1) +: 138.20000 0.000000000000E+000 # Exc(2) +: 138.20000 -7.632385593581E+001 # Etot +: 138.20000 3.354671207489E-009 # Eadded +: 138.20000 -9.999999999633E+000 # Charge [system] +: 138.20000 -9.067985429597E-007 -8.267601943079E-001 -1.472875495212E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 138.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 138.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 138.40000 9.178263009833E+000 # Enuc +: 138.40000 -1.230886908158E+002 # Ecore +: 138.40000 4.686153420480E+001 # Ecoul +: 138.40000 -9.274962334650E+000 # Exc(1) +: 138.40000 0.000000000000E+000 # Exc(2) +: 138.40000 -7.632385593581E+001 # Etot +: 138.40000 3.359403422110E-009 # Eadded +: 138.40000 -9.999999999633E+000 # Charge [system] +: 138.40000 -9.067985350336E-007 -8.267601942769E-001 -1.453627584492E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 138.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 138.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 138.60000 9.178263009833E+000 # Enuc +: 138.60000 -1.230886908158E+002 # Ecore +: 138.60000 4.686153420479E+001 # Ecoul +: 138.60000 -9.274962334648E+000 # Exc(1) +: 138.60000 0.000000000000E+000 # Exc(2) +: 138.60000 -7.632385593580E+001 # Etot +: 138.60000 3.364135636730E-009 # Eadded +: 138.60000 -9.999999999633E+000 # Charge [system] +: 138.60000 -9.067985267398E-007 -8.267601942469E-001 -1.428849619085E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 138.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 138.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 138.80000 9.178263009833E+000 # Enuc +: 138.80000 -1.230886908158E+002 # Ecore +: 138.80000 4.686153420478E+001 # Ecoul +: 138.80000 -9.274962334648E+000 # Exc(1) +: 138.80000 0.000000000000E+000 # Exc(2) +: 138.80000 -7.632385593580E+001 # Etot +: 138.80000 3.368910483914E-009 # Eadded +: 138.80000 -9.999999999633E+000 # Charge [system] +: 138.80000 -9.067985180243E-007 -8.267601942185E-001 -1.398636315100E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 139.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 139.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 139.00000 9.178263009833E+000 # Enuc +: 139.00000 -1.230886908157E+002 # Ecore +: 139.00000 4.686153420476E+001 # Ecoul +: 139.00000 -9.274962334645E+000 # Exc(1) +: 139.00000 0.000000000000E+000 # Exc(2) +: 139.00000 -7.632385593579E+001 # Etot +: 139.00000 3.373685331098E-009 # Eadded +: 139.00000 -9.999999999632E+000 # Charge [system] +: 139.00000 -9.067985098896E-007 -8.267601941910E-001 -1.363103011246E-006 # Dipole moment [system] +: 139.00000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 139.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 139.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 139.20000 9.178263009833E+000 # Enuc +: 139.20000 -1.230886908157E+002 # Ecore +: 139.20000 4.686153420475E+001 # Ecoul +: 139.20000 -9.274962334645E+000 # Exc(1) +: 139.20000 0.000000000000E+000 # Exc(2) +: 139.20000 -7.632385593579E+001 # Etot +: 139.20000 3.378360702300E-009 # Eadded +: 139.20000 -9.999999999632E+000 # Charge [system] +: 139.20000 -9.067985020424E-007 -8.267601941654E-001 -1.322385300969E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 139.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 139.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 139.40000 9.178263009833E+000 # Enuc +: 139.40000 -1.230886908157E+002 # Ecore +: 139.40000 4.686153420474E+001 # Ecoul +: 139.40000 -9.274962334644E+000 # Exc(1) +: 139.40000 0.000000000000E+000 # Exc(2) +: 139.40000 -7.632385593578E+001 # Etot +: 139.40000 3.383121338629E-009 # Eadded +: 139.40000 -9.999999999632E+000 # Charge [system] +: 139.40000 -9.067984956681E-007 -8.267601941414E-001 -1.276638485878E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 139.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 139.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 139.60000 9.178263009833E+000 # Enuc +: 139.60000 -1.230886908157E+002 # Ecore +: 139.60000 4.686153420473E+001 # Ecoul +: 139.60000 -9.274962334643E+000 # Exc(1) +: 139.60000 0.000000000000E+000 # Exc(2) +: 139.60000 -7.632385593578E+001 # Etot +: 139.60000 3.387839342395E-009 # Eadded +: 139.60000 -9.999999999632E+000 # Charge [system] +: 139.60000 -9.067984911316E-007 -8.267601941188E-001 -1.226036966366E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 139.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 139.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 139.80000 9.178263009833E+000 # Enuc +: 139.80000 -1.230886908157E+002 # Ecore +: 139.80000 4.686153420472E+001 # Ecoul +: 139.80000 -9.274962334642E+000 # Exc(1) +: 139.80000 0.000000000000E+000 # Exc(2) +: 139.80000 -7.632385593577E+001 # Etot +: 139.80000 3.392571557015E-009 # Eadded +: 139.80000 -9.999999999631E+000 # Charge [system] +: 139.80000 -9.067984880743E-007 -8.267601940984E-001 -1.170773628105E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 140.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 140.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 140.00000 9.178263009833E+000 # Enuc +: 140.00000 -1.230886908157E+002 # Ecore +: 140.00000 4.686153420471E+001 # Ecoul +: 140.00000 -9.274962334641E+000 # Exc(1) +: 140.00000 0.000000000000E+000 # Exc(2) +: 140.00000 -7.632385593577E+001 # Etot +: 140.00000 3.397346404199E-009 # Eadded +: 140.00000 -9.999999999631E+000 # Charge [system] +: 140.00000 -9.067984873247E-007 -8.267601940795E-001 -1.111059067776E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 140.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 140.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 140.20000 9.178263009833E+000 # Enuc +: 140.20000 -1.230886908157E+002 # Ecore +: 140.20000 4.686153420470E+001 # Ecoul +: 140.20000 -9.274962334640E+000 # Exc(1) +: 140.20000 0.000000000000E+000 # Exc(2) +: 140.20000 -7.632385593576E+001 # Etot +: 140.20000 3.402021775400E-009 # Eadded +: 140.20000 -9.999999999631E+000 # Charge [system] +: 140.20000 -9.067984887077E-007 -8.267601940627E-001 -1.047120797200E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 140.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 140.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 140.40000 9.178263009833E+000 # Enuc +: 140.40000 -1.230886908156E+002 # Ecore +: 140.40000 4.686153420469E+001 # Ecoul +: 140.40000 -9.274962334640E+000 # Exc(1) +: 140.40000 0.000000000000E+000 # Exc(2) +: 140.40000 -7.632385593576E+001 # Etot +: 140.40000 3.406753990021E-009 # Eadded +: 140.40000 -9.999999999631E+000 # Charge [system] +: 140.40000 -9.067984923869E-007 -8.267601940482E-001 -9.792024033242E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 140.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 140.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 140.60000 9.178263009833E+000 # Enuc +: 140.60000 -1.230886908156E+002 # Ecore +: 140.60000 4.686153420468E+001 # Ecoul +: 140.60000 -9.274962334638E+000 # Exc(1) +: 140.60000 0.000000000000E+000 # Exc(2) +: 140.60000 -7.632385593575E+001 # Etot +: 140.60000 3.411457782931E-009 # Eadded +: 140.60000 -9.999999999630E+000 # Charge [system] +: 140.60000 -9.067984988064E-007 -8.267601940352E-001 -9.075625851949E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 140.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 140.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 140.80000 9.178263009833E+000 # Enuc +: 140.80000 -1.230886908156E+002 # Ecore +: 140.80000 4.686153420467E+001 # Ecoul +: 140.80000 -9.274962334636E+000 # Exc(1) +: 140.80000 0.000000000000E+000 # Exc(2) +: 140.80000 -7.632385593575E+001 # Etot +: 140.80000 3.416189997552E-009 # Eadded +: 140.80000 -9.999999999630E+000 # Charge [system] +: 140.80000 -9.067985062077E-007 -8.267601940248E-001 -8.324741887006E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 141.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 141.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 141.00000 9.178263009833E+000 # Enuc +: 141.00000 -1.230886908156E+002 # Ecore +: 141.00000 4.686153420466E+001 # Ecoul +: 141.00000 -9.274962334636E+000 # Exc(1) +: 141.00000 0.000000000000E+000 # Exc(2) +: 141.00000 -7.632385593574E+001 # Etot +: 141.00000 3.420922212172E-009 # Eadded +: 141.00000 -9.999999999630E+000 # Charge [system] +: 141.00000 -9.067985158755E-007 -8.267601940165E-001 -7.542231736922E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 141.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 141.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 141.20000 9.178263009833E+000 # Enuc +: 141.20000 -1.230886908156E+002 # Ecore +: 141.20000 4.686153420464E+001 # Ecoul +: 141.20000 -9.274962334632E+000 # Exc(1) +: 141.20000 0.000000000000E+000 # Exc(2) +: 141.20000 -7.632385593574E+001 # Etot +: 141.20000 3.425682848501E-009 # Eadded +: 141.20000 -9.999999999630E+000 # Charge [system] +: 141.20000 -9.067985266074E-007 -8.267601940102E-001 -6.731075007033E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 141.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 141.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 141.40000 9.178263009833E+000 # Enuc +: 141.40000 -1.230886908156E+002 # Ecore +: 141.40000 4.686153420464E+001 # Ecoul +: 141.40000 -9.274962334633E+000 # Exc(1) +: 141.40000 0.000000000000E+000 # Exc(2) +: 141.40000 -7.632385593573E+001 # Etot +: 141.40000 3.430457695686E-009 # Eadded +: 141.40000 -9.999999999629E+000 # Charge [system] +: 141.40000 -9.067985380865E-007 -8.267601940068E-001 -5.894360187803E-007 # Dipole moment [system] +: 141.40000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 141.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 141.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 141.60000 9.178263009833E+000 # Enuc +: 141.60000 -1.230886908156E+002 # Ecore +: 141.60000 4.686153420462E+001 # Ecoul +: 141.60000 -9.274962334630E+000 # Exc(1) +: 141.60000 0.000000000000E+000 # Exc(2) +: 141.60000 -7.632385593573E+001 # Etot +: 141.60000 3.435189910306E-009 # Eadded +: 141.60000 -9.999999999629E+000 # Charge [system] +: 141.60000 -9.067985502162E-007 -8.267601940053E-001 -5.035272844110E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 141.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 141.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 141.80000 9.178263009833E+000 # Enuc +: 141.80000 -1.230886908155E+002 # Ecore +: 141.80000 4.686153420461E+001 # Ecoul +: 141.80000 -9.274962334628E+000 # Exc(1) +: 141.80000 0.000000000000E+000 # Exc(2) +: 141.80000 -7.632385593572E+001 # Etot +: 141.80000 3.439879492362E-009 # Eadded +: 141.80000 -9.999999999629E+000 # Charge [system] +: 141.80000 -9.067985625628E-007 -8.267601940066E-001 -4.157083368737E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 142.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 142.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 142.00000 9.178263009833E+000 # Enuc +: 142.00000 -1.230886908155E+002 # Ecore +: 142.00000 4.686153420461E+001 # Ecoul +: 142.00000 -9.274962334628E+000 # Exc(1) +: 142.00000 0.000000000000E+000 # Exc(2) +: 142.00000 -7.632385593572E+001 # Etot +: 142.00000 3.444625917837E-009 # Eadded +: 142.00000 -9.999999999629E+000 # Charge [system] +: 142.00000 -9.067985737166E-007 -8.267601940106E-001 -3.263134698685E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 142.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 142.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 142.20000 9.178263009833E+000 # Enuc +: 142.20000 -1.230886908155E+002 # Ecore +: 142.20000 4.686153420459E+001 # Ecoul +: 142.20000 -9.274962334623E+000 # Exc(1) +: 142.20000 0.000000000000E+000 # Exc(2) +: 142.20000 -7.632385593572E+001 # Etot +: 142.20000 3.449315499893E-009 # Eadded +: 142.20000 -9.999999999628E+000 # Charge [system] +: 142.20000 -9.067985839933E-007 -8.267601940168E-001 -2.356829490768E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 142.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 142.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 142.40000 9.178263009833E+000 # Enuc +: 142.40000 -1.230886908155E+002 # Ecore +: 142.40000 4.686153420459E+001 # Ecoul +: 142.40000 -9.274962334625E+000 # Exc(1) +: 142.40000 0.000000000000E+000 # Exc(2) +: 142.40000 -7.632385593571E+001 # Etot +: 142.40000 3.454033503658E-009 # Eadded +: 142.40000 -9.999999999628E+000 # Charge [system] +: 142.40000 -9.067985930253E-007 -8.267601940265E-001 -1.441617155439E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 142.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 142.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 142.60000 9.178263009833E+000 # Enuc +: 142.60000 -1.230886908155E+002 # Ecore +: 142.60000 4.686153420458E+001 # Ecoul +: 142.60000 -9.274962334621E+000 # Exc(1) +: 142.60000 0.000000000000E+000 # Exc(2) +: 142.60000 -7.632385593571E+001 # Etot +: 142.60000 3.458794139988E-009 # Eadded +: 142.60000 -9.999999999628E+000 # Charge [system] +: 142.60000 -9.067986006535E-007 -8.267601940384E-001 -5.209808216652E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 142.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 142.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 142.80000 9.178263009833E+000 # Enuc +: 142.80000 -1.230886908155E+002 # Ecore +: 142.80000 4.686153420457E+001 # Ecoul +: 142.80000 -9.274962334620E+000 # Exc(1) +: 142.80000 0.000000000000E+000 # Exc(2) +: 142.80000 -7.632385593570E+001 # Etot +: 142.80000 3.463469511189E-009 # Eadded +: 142.80000 -9.999999999628E+000 # Charge [system] +: 142.80000 -9.067986059794E-007 -8.267601940533E-001 4.015760128042E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 143.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 143.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 143.00000 9.178263009833E+000 # Enuc +: 143.00000 -1.230886908155E+002 # Ecore +: 143.00000 4.686153420458E+001 # Ecoul +: 143.00000 -9.274962334621E+000 # Exc(1) +: 143.00000 0.000000000000E+000 # Exc(2) +: 143.00000 -7.632385593570E+001 # Etot +: 143.00000 3.468130671536E-009 # Eadded +: 143.00000 -9.999999999627E+000 # Charge [system] +: 143.00000 -9.067986092265E-007 -8.267601940715E-001 1.322542782371E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 143.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 143.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 143.20000 9.178263009833E+000 # Enuc +: 143.20000 -1.230886908155E+002 # Ecore +: 143.20000 4.686153420457E+001 # Ecoul +: 143.20000 -9.274962334617E+000 # Exc(1) +: 143.20000 0.000000000000E+000 # Exc(2) +: 143.20000 -7.632385593569E+001 # Etot +: 143.20000 3.472862886156E-009 # Eadded +: 143.20000 -9.999999999627E+000 # Charge [system] +: 143.20000 -9.067986106001E-007 -8.267601940919E-001 2.238415181960E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 143.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 143.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 143.40000 9.178263009833E+000 # Enuc +: 143.40000 -1.230886908155E+002 # Ecore +: 143.40000 4.686153420459E+001 # Ecoul +: 143.40000 -9.274962334620E+000 # Exc(1) +: 143.40000 0.000000000000E+000 # Exc(2) +: 143.40000 -7.632385593569E+001 # Etot +: 143.40000 3.477595100776E-009 # Eadded +: 143.40000 -9.999999999627E+000 # Charge [system] +: 143.40000 -9.067986094710E-007 -8.267601941160E-001 3.145708556574E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 143.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 143.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 143.60000 9.178263009833E+000 # Enuc +: 143.60000 -1.230886908155E+002 # Ecore +: 143.60000 4.686153420459E+001 # Ecoul +: 143.60000 -9.274962334618E+000 # Exc(1) +: 143.60000 0.000000000000E+000 # Exc(2) +: 143.60000 -7.632385593568E+001 # Etot +: 143.60000 3.482355737106E-009 # Eadded +: 143.60000 -9.999999999627E+000 # Charge [system] +: 143.60000 -9.067986066653E-007 -8.267601941425E-001 4.040971116841E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 143.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 143.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 143.80000 9.178263009833E+000 # Enuc +: 143.80000 -1.230886908155E+002 # Ecore +: 143.80000 4.686153420460E+001 # Ecoul +: 143.80000 -9.274962334619E+000 # Exc(1) +: 143.80000 0.000000000000E+000 # Exc(2) +: 143.80000 -7.632385593568E+001 # Etot +: 143.80000 3.487144795145E-009 # Eadded +: 143.80000 -9.999999999626E+000 # Charge [system] +: 143.80000 -9.067986016542E-007 -8.267601941717E-001 4.920797072834E-007 # Dipole moment [system] +: 143.80000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 144.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 144.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 144.00000 9.178263009833E+000 # Enuc +: 144.00000 -1.230886908155E+002 # Ecore +: 144.00000 4.686153420463E+001 # Ecoul +: 144.00000 -9.274962334621E+000 # Exc(1) +: 144.00000 0.000000000000E+000 # Exc(2) +: 144.00000 -7.632385593567E+001 # Etot +: 144.00000 3.491834377201E-009 # Eadded +: 144.00000 -9.999999999626E+000 # Charge [system] +: 144.00000 -9.067985949525E-007 -8.267601942040E-001 5.781839626022E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 144.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 144.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 144.20000 9.178263009833E+000 # Enuc +: 144.20000 -1.230886908155E+002 # Ecore +: 144.20000 4.686153420464E+001 # Ecoul +: 144.20000 -9.274962334620E+000 # Exc(1) +: 144.20000 0.000000000000E+000 # Exc(2) +: 144.20000 -7.632385593567E+001 # Etot +: 144.20000 3.496552380966E-009 # Eadded +: 144.20000 -9.999999999626E+000 # Charge [system] +: 144.20000 -9.067985873389E-007 -8.267601942382E-001 6.620823661789E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 144.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 144.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 144.40000 9.178263009833E+000 # Enuc +: 144.40000 -1.230886908155E+002 # Ecore +: 144.40000 4.686153420467E+001 # Ecoul +: 144.40000 -9.274962334624E+000 # Exc(1) +: 144.40000 0.000000000000E+000 # Exc(2) +: 144.40000 -7.632385593566E+001 # Etot +: 144.40000 3.501327228150E-009 # Eadded +: 144.40000 -9.999999999626E+000 # Charge [system] +: 144.40000 -9.067985790951E-007 -8.267601942752E-001 7.434558219117E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 144.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 144.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 144.60000 9.178263009833E+000 # Enuc +: 144.60000 -1.230886908156E+002 # Ecore +: 144.60000 4.686153420470E+001 # Ecoul +: 144.60000 -9.274962334625E+000 # Exc(1) +: 144.60000 0.000000000000E+000 # Exc(2) +: 144.60000 -7.632385593566E+001 # Etot +: 144.60000 3.506045231916E-009 # Eadded +: 144.60000 -9.999999999625E+000 # Charge [system] +: 144.60000 -9.067985704789E-007 -8.267601943141E-001 8.219948644223E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 144.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 144.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 144.80000 9.178263009833E+000 # Enuc +: 144.80000 -1.230886908156E+002 # Ecore +: 144.80000 4.686153420473E+001 # Ecoul +: 144.80000 -9.274962334628E+000 # Exc(1) +: 144.80000 0.000000000000E+000 # Exc(2) +: 144.80000 -7.632385593565E+001 # Etot +: 144.80000 3.510777446536E-009 # Eadded +: 144.80000 -9.999999999625E+000 # Charge [system] +: 144.80000 -9.067985619267E-007 -8.267601943545E-001 8.974008328496E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 145.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 145.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 145.00000 9.178263009833E+000 # Enuc +: 145.00000 -1.230886908156E+002 # Ecore +: 145.00000 4.686153420477E+001 # Ecoul +: 145.00000 -9.274962334632E+000 # Exc(1) +: 145.00000 0.000000000000E+000 # Exc(2) +: 145.00000 -7.632385593565E+001 # Etot +: 145.00000 3.515467028592E-009 # Eadded +: 145.00000 -9.999999999625E+000 # Charge [system] +: 145.00000 -9.067985540630E-007 -8.267601943969E-001 9.693870084005E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 145.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 145.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 145.20000 9.178263009833E+000 # Enuc +: 145.20000 -1.230886908156E+002 # Ecore +: 145.20000 4.686153420481E+001 # Ecoul +: 145.20000 -9.274962334634E+000 # Exc(1) +: 145.20000 0.000000000000E+000 # Exc(2) +: 145.20000 -7.632385593564E+001 # Etot +: 145.20000 3.520142399793E-009 # Eadded +: 145.20000 -9.999999999625E+000 # Charge [system] +: 145.20000 -9.067985476214E-007 -8.267601944400E-001 1.037679705205E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 145.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 145.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 145.40000 9.178263009833E+000 # Enuc +: 145.40000 -1.230886908157E+002 # Ecore +: 145.40000 4.686153420484E+001 # Ecoul +: 145.40000 -9.274962334638E+000 # Exc(1) +: 145.40000 0.000000000000E+000 # Exc(2) +: 145.40000 -7.632385593564E+001 # Etot +: 145.40000 3.524917246978E-009 # Eadded +: 145.40000 -9.999999999624E+000 # Charge [system] +: 145.40000 -9.067985417110E-007 -8.267601944840E-001 1.102019308308E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 145.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 145.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 145.60000 9.178263009833E+000 # Enuc +: 145.60000 -1.230886908157E+002 # Ecore +: 145.60000 4.686153420489E+001 # Ecoul +: 145.60000 -9.274962334642E+000 # Exc(1) +: 145.60000 0.000000000000E+000 # Exc(2) +: 145.60000 -7.632385593564E+001 # Etot +: 145.60000 3.529649461598E-009 # Eadded +: 145.60000 -9.999999999624E+000 # Charge [system] +: 145.60000 -9.067985383807E-007 -8.267601945286E-001 1.162161263300E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 145.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 145.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 145.80000 9.178263009833E+000 # Enuc +: 145.80000 -1.230886908157E+002 # Ecore +: 145.80000 4.686153420492E+001 # Ecoul +: 145.80000 -9.274962334645E+000 # Exc(1) +: 145.80000 0.000000000000E+000 # Exc(2) +: 145.80000 -7.632385593563E+001 # Etot +: 145.80000 3.534381676218E-009 # Eadded +: 145.80000 -9.999999999624E+000 # Charge [system] +: 145.80000 -9.067985363951E-007 -8.267601945726E-001 1.217877005329E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 146.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 146.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 146.00000 9.178263009833E+000 # Enuc +: 146.00000 -1.230886908158E+002 # Ecore +: 146.00000 4.686153420496E+001 # Ecoul +: 146.00000 -9.274962334648E+000 # Exc(1) +: 146.00000 0.000000000000E+000 # Exc(2) +: 146.00000 -7.632385593563E+001 # Etot +: 146.00000 3.539113890838E-009 # Eadded +: 146.00000 -9.999999999624E+000 # Charge [system] +: 146.00000 -9.067985359360E-007 -8.267601946167E-001 1.268954826138E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 146.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 146.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 146.20000 9.178263009833E+000 # Enuc +: 146.20000 -1.230886908158E+002 # Ecore +: 146.20000 4.686153420501E+001 # Ecoul +: 146.20000 -9.274962334652E+000 # Exc(1) +: 146.20000 0.000000000000E+000 # Exc(2) +: 146.20000 -7.632385593562E+001 # Etot +: 146.20000 3.543846105458E-009 # Eadded +: 146.20000 -9.999999999623E+000 # Charge [system] +: 146.20000 -9.067985376595E-007 -8.267601946596E-001 1.315200680082E-006 # Dipole moment [system] +: 146.20000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 146.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 146.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 146.40000 9.178263009833E+000 # Enuc +: 146.40000 -1.230886908158E+002 # Ecore +: 146.40000 4.686153420504E+001 # Ecoul +: 146.40000 -9.274962334654E+000 # Exc(1) +: 146.40000 0.000000000000E+000 # Exc(2) +: 146.40000 -7.632385593562E+001 # Etot +: 146.40000 3.548592530933E-009 # Eadded +: 146.40000 -9.999999999623E+000 # Charge [system] +: 146.40000 -9.067985408944E-007 -8.267601947011E-001 1.356438920194E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 146.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 146.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 146.60000 9.178263009833E+000 # Enuc +: 146.60000 -1.230886908159E+002 # Ecore +: 146.60000 4.686153420508E+001 # Ecoul +: 146.60000 -9.274962334659E+000 # Exc(1) +: 146.60000 0.000000000000E+000 # Exc(2) +: 146.60000 -7.632385593561E+001 # Etot +: 146.60000 3.553267902134E-009 # Eadded +: 146.60000 -9.999999999623E+000 # Charge [system] +: 146.60000 -9.067985456217E-007 -8.267601947414E-001 1.392512965550E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 146.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 146.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 146.80000 9.178263009833E+000 # Enuc +: 146.80000 -1.230886908159E+002 # Ecore +: 146.80000 4.686153420510E+001 # Ecoul +: 146.80000 -9.274962334660E+000 # Exc(1) +: 146.80000 0.000000000000E+000 # Exc(2) +: 146.80000 -7.632385593561E+001 # Etot +: 146.80000 3.558056960173E-009 # Eadded +: 146.80000 -9.999999999623E+000 # Charge [system] +: 146.80000 -9.067985513682E-007 -8.267601947790E-001 1.423285898808E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 147.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 147.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 147.00000 9.178263009833E+000 # Enuc +: 147.00000 -1.230886908159E+002 # Ecore +: 147.00000 4.686153420513E+001 # Ecoul +: 147.00000 -9.274962334662E+000 # Exc(1) +: 147.00000 0.000000000000E+000 # Exc(2) +: 147.00000 -7.632385593560E+001 # Etot +: 147.00000 3.562789174794E-009 # Eadded +: 147.00000 -9.999999999622E+000 # Charge [system] +: 147.00000 -9.067985579502E-007 -8.267601948145E-001 1.448640981415E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 147.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 147.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 147.20000 9.178263009833E+000 # Enuc +: 147.20000 -1.230886908159E+002 # Ecore +: 147.20000 4.686153420516E+001 # Ecoul +: 147.20000 -9.274962334665E+000 # Exc(1) +: 147.20000 0.000000000000E+000 # Exc(2) +: 147.20000 -7.632385593560E+001 # Etot +: 147.20000 3.567507178559E-009 # Eadded +: 147.20000 -9.999999999622E+000 # Charge [system] +: 147.20000 -9.067985642927E-007 -8.267601948472E-001 1.468482097083E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 147.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 147.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 147.40000 9.178263009833E+000 # Enuc +: 147.40000 -1.230886908159E+002 # Ecore +: 147.40000 4.686153420517E+001 # Ecoul +: 147.40000 -9.274962334663E+000 # Exc(1) +: 147.40000 0.000000000000E+000 # Exc(2) +: 147.40000 -7.632385593559E+001 # Etot +: 147.40000 3.572338869162E-009 # Eadded +: 147.40000 -9.999999999622E+000 # Charge [system] +: 147.40000 -9.067985712132E-007 -8.267601948764E-001 1.482734118549E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 147.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 147.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 147.60000 9.178263009833E+000 # Enuc +: 147.60000 -1.230886908159E+002 # Ecore +: 147.60000 4.686153420519E+001 # Ecoul +: 147.60000 -9.274962334667E+000 # Exc(1) +: 147.60000 0.000000000000E+000 # Exc(2) +: 147.60000 -7.632385593559E+001 # Etot +: 147.60000 3.576971607799E-009 # Eadded +: 147.60000 -9.999999999622E+000 # Charge [system] +: 147.60000 -9.067985774697E-007 -8.267601949029E-001 1.491343190925E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 147.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 147.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 147.80000 9.178263009833E+000 # Enuc +: 147.80000 -1.230886908160E+002 # Ecore +: 147.80000 4.686153420520E+001 # Ecoul +: 147.80000 -9.274962334666E+000 # Exc(1) +: 147.80000 0.000000000000E+000 # Exc(2) +: 147.80000 -7.632385593558E+001 # Etot +: 147.80000 3.581732244129E-009 # Eadded +: 147.80000 -9.999999999621E+000 # Charge [system] +: 147.80000 -9.067985830389E-007 -8.267601949253E-001 1.494276935525E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 148.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 148.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 148.00000 9.178263009833E+000 # Enuc +: 148.00000 -1.230886908160E+002 # Ecore +: 148.00000 4.686153420521E+001 # Ecoul +: 148.00000 -9.274962334665E+000 # Exc(1) +: 148.00000 0.000000000000E+000 # Exc(2) +: 148.00000 -7.632385593558E+001 # Etot +: 148.00000 3.586450247894E-009 # Eadded +: 148.00000 -9.999999999621E+000 # Charge [system] +: 148.00000 -9.067985876338E-007 -8.267601949442E-001 1.491524570460E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 148.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 148.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 148.20000 9.178263009833E+000 # Enuc +: 148.20000 -1.230886908160E+002 # Ecore +: 148.20000 4.686153420522E+001 # Ecoul +: 148.20000 -9.274962334667E+000 # Exc(1) +: 148.20000 0.000000000000E+000 # Exc(2) +: 148.20000 -7.632385593557E+001 # Etot +: 148.20000 3.591182462515E-009 # Eadded +: 148.20000 -9.999999999621E+000 # Charge [system] +: 148.20000 -9.067985907336E-007 -8.267601949595E-001 1.483096950980E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 148.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 148.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 148.40000 9.178263009833E+000 # Enuc +: 148.40000 -1.230886908159E+002 # Ecore +: 148.40000 4.686153420520E+001 # Ecoul +: 148.40000 -9.274962334662E+000 # Exc(1) +: 148.40000 0.000000000000E+000 # Exc(2) +: 148.40000 -7.632385593557E+001 # Etot +: 148.40000 3.595886255425E-009 # Eadded +: 148.40000 -9.999999999621E+000 # Charge [system] +: 148.40000 -9.067985914120E-007 -8.267601949702E-001 1.469026526252E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 148.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 148.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 148.60000 9.178263009833E+000 # Enuc +: 148.60000 -1.230886908159E+002 # Ecore +: 148.60000 4.686153420521E+001 # Ecoul +: 148.60000 -9.274962334665E+000 # Exc(1) +: 148.60000 0.000000000000E+000 # Exc(2) +: 148.60000 -7.632385593556E+001 # Etot +: 148.60000 3.600646891755E-009 # Eadded +: 148.60000 -9.999999999620E+000 # Charge [system] +: 148.60000 -9.067985900863E-007 -8.267601949778E-001 1.449367216440E-006 # Dipole moment [system] +: 148.60000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 148.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 148.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 148.80000 9.178263009833E+000 # Enuc +: 148.80000 -1.230886908159E+002 # Ecore +: 148.80000 4.686153420520E+001 # Ecoul +: 148.80000 -9.274962334661E+000 # Exc(1) +: 148.80000 0.000000000000E+000 # Exc(2) +: 148.80000 -7.632385593556E+001 # Etot +: 148.80000 3.605393317230E-009 # Eadded +: 148.80000 -9.999999999620E+000 # Charge [system] +: 148.80000 -9.067985864210E-007 -8.267601949809E-001 1.424194202587E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 149.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 149.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 149.00000 9.178263009833E+000 # Enuc +: 149.00000 -1.230886908159E+002 # Ecore +: 149.00000 4.686153420518E+001 # Ecoul +: 149.00000 -9.274962334659E+000 # Exc(1) +: 149.00000 0.000000000000E+000 # Exc(2) +: 149.00000 -7.632385593555E+001 # Etot +: 149.00000 3.610168164414E-009 # Eadded +: 149.00000 -9.999999999620E+000 # Charge [system] +: 149.00000 -9.067985811240E-007 -8.267601949801E-001 1.393603641045E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 149.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 149.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 149.20000 9.178263009833E+000 # Enuc +: 149.20000 -1.230886908159E+002 # Ecore +: 149.20000 4.686153420518E+001 # Ecoul +: 149.20000 -9.274962334659E+000 # Exc(1) +: 149.20000 0.000000000000E+000 # Exc(2) +: 149.20000 -7.632385593555E+001 # Etot +: 149.20000 3.614829324761E-009 # Eadded +: 149.20000 -9.999999999620E+000 # Charge [system] +: 149.20000 -9.067985743414E-007 -8.267601949760E-001 1.357712298956E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 149.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 149.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 149.40000 9.178263009833E+000 # Enuc +: 149.40000 -1.230886908159E+002 # Ecore +: 149.40000 4.686153420515E+001 # Ecoul +: 149.40000 -9.274962334654E+000 # Exc(1) +: 149.40000 0.000000000000E+000 # Exc(2) +: 149.40000 -7.632385593555E+001 # Etot +: 149.40000 3.619632593654E-009 # Eadded +: 149.40000 -9.999999999619E+000 # Charge [system] +: 149.40000 -9.067985656339E-007 -8.267601949675E-001 1.316657102940E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 149.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 149.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 149.60000 9.178263009833E+000 # Enuc +: 149.60000 -1.230886908159E+002 # Ecore +: 149.60000 4.686153420514E+001 # Ecoul +: 149.60000 -9.274962334654E+000 # Exc(1) +: 149.60000 0.000000000000E+000 # Exc(2) +: 149.60000 -7.632385593554E+001 # Etot +: 149.60000 3.624350597420E-009 # Eadded +: 149.60000 -9.999999999619E+000 # Charge [system] +: 149.60000 -9.067985553441E-007 -8.267601949561E-001 1.270594619736E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 149.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 149.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 149.80000 9.178263009833E+000 # Enuc +: 149.80000 -1.230886908158E+002 # Ecore +: 149.80000 4.686153420512E+001 # Ecoul +: 149.80000 -9.274962334650E+000 # Exc(1) +: 149.80000 0.000000000000E+000 # Exc(2) +: 149.80000 -7.632385593554E+001 # Etot +: 149.80000 3.629111233749E-009 # Eadded +: 149.80000 -9.999999999619E+000 # Charge [system] +: 149.80000 -9.067985444020E-007 -8.267601949410E-001 1.219700460031E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 150.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 150.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 150.00000 9.178263009833E+000 # Enuc +: 150.00000 -1.230886908158E+002 # Ecore +: 150.00000 4.686153420510E+001 # Ecoul +: 150.00000 -9.274962334647E+000 # Exc(1) +: 150.00000 0.000000000000E+000 # Exc(2) +: 150.00000 -7.632385593553E+001 # Etot +: 150.00000 3.633871870079E-009 # Eadded +: 150.00000 -9.999999999619E+000 # Charge [system] +: 150.00000 -9.067985329436E-007 -8.267601949226E-001 1.164168606710E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 150.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 150.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 150.20000 9.178263009833E+000 # Enuc +: 150.20000 -1.230886908158E+002 # Ecore +: 150.20000 4.686153420508E+001 # Ecoul +: 150.20000 -9.274962334646E+000 # Exc(1) +: 150.20000 0.000000000000E+000 # Exc(2) +: 150.20000 -7.632385593553E+001 # Etot +: 150.20000 3.638575662990E-009 # Eadded +: 150.20000 -9.999999999618E+000 # Charge [system] +: 150.20000 -9.067985209835E-007 -8.267601949017E-001 1.104210678063E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 150.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 150.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 150.40000 9.178263009833E+000 # Enuc +: 150.40000 -1.230886908158E+002 # Ecore +: 150.40000 4.686153420505E+001 # Ecoul +: 150.40000 -9.274962334642E+000 # Exc(1) +: 150.40000 0.000000000000E+000 # Exc(2) +: 150.40000 -7.632385593552E+001 # Etot +: 150.40000 3.643293666755E-009 # Eadded +: 150.40000 -9.999999999618E+000 # Charge [system] +: 150.40000 -9.067985103732E-007 -8.267601948775E-001 1.040055119171E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 150.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 150.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 150.60000 9.178263009833E+000 # Enuc +: 150.60000 -1.230886908157E+002 # Ecore +: 150.60000 4.686153420503E+001 # Ecoul +: 150.60000 -9.274962334641E+000 # Exc(1) +: 150.60000 0.000000000000E+000 # Exc(2) +: 150.60000 -7.632385593552E+001 # Etot +: 150.60000 3.648011670521E-009 # Eadded +: 150.60000 -9.999999999618E+000 # Charge [system] +: 150.60000 -9.067985000301E-007 -8.267601948510E-001 9.719463315950E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 150.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 150.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 150.80000 9.178263009833E+000 # Enuc +: 150.80000 -1.230886908157E+002 # Ecore +: 150.80000 4.686153420501E+001 # Ecoul +: 150.80000 -9.274962334638E+000 # Exc(1) +: 150.80000 0.000000000000E+000 # Exc(2) +: 150.80000 -7.632385593551E+001 # Etot +: 150.80000 3.652800728560E-009 # Eadded +: 150.80000 -9.999999999618E+000 # Charge [system] +: 150.80000 -9.067984908554E-007 -8.267601948223E-001 9.001437439484E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 151.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 151.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 151.00000 9.178263009833E+000 # Enuc +: 151.00000 -1.230886908157E+002 # Ecore +: 151.00000 4.686153420498E+001 # Ecoul +: 151.00000 -9.274962334635E+000 # Exc(1) +: 151.00000 0.000000000000E+000 # Exc(2) +: 151.00000 -7.632385593551E+001 # Etot +: 151.00000 3.657461888906E-009 # Eadded +: 151.00000 -9.999999999617E+000 # Charge [system] +: 151.00000 -9.067984838346E-007 -8.267601947912E-001 8.249208223245E-007 # Dipole moment [system] +: 151.00000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 151.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 151.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 151.20000 9.178263009833E+000 # Enuc +: 151.20000 -1.230886908157E+002 # Ecore +: 151.20000 4.686153420496E+001 # Ecoul +: 151.20000 -9.274962334633E+000 # Exc(1) +: 151.20000 0.000000000000E+000 # Exc(2) +: 151.20000 -7.632385593550E+001 # Etot +: 151.20000 3.662151470962E-009 # Eadded +: 151.20000 -9.999999999617E+000 # Charge [system] +: 151.20000 -9.067984788430E-007 -8.267601947586E-001 7.465640298464E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 151.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 151.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 151.40000 9.178263009833E+000 # Enuc +: 151.40000 -1.230886908156E+002 # Ecore +: 151.40000 4.686153420493E+001 # Ecoul +: 151.40000 -9.274962334631E+000 # Exc(1) +: 151.40000 0.000000000000E+000 # Exc(2) +: 151.40000 -7.632385593550E+001 # Etot +: 151.40000 3.666869474728E-009 # Eadded +: 151.40000 -9.999999999617E+000 # Charge [system] +: 151.40000 -9.067984764847E-007 -8.267601947241E-001 6.653717346228E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 151.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 151.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 151.60000 9.178263009833E+000 # Enuc +: 151.60000 -1.230886908156E+002 # Ecore +: 151.60000 4.686153420490E+001 # Ecoul +: 151.60000 -9.274962334627E+000 # Exc(1) +: 151.60000 0.000000000000E+000 # Exc(2) +: 151.60000 -7.632385593549E+001 # Etot +: 151.60000 3.671544845929E-009 # Eadded +: 151.60000 -9.999999999617E+000 # Charge [system] +: 151.60000 -9.067984767296E-007 -8.267601946883E-001 5.816530738838E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 151.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 151.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 151.80000 9.178263009833E+000 # Enuc +: 151.80000 -1.230886908156E+002 # Ecore +: 151.80000 4.686153420488E+001 # Ecoul +: 151.80000 -9.274962334626E+000 # Exc(1) +: 151.80000 0.000000000000E+000 # Exc(2) +: 151.80000 -7.632385593549E+001 # Etot +: 151.80000 3.676333903968E-009 # Eadded +: 151.80000 -9.999999999616E+000 # Charge [system] +: 151.80000 -9.067984790730E-007 -8.267601946516E-001 4.957267776724E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 152.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 152.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 152.00000 9.178263009833E+000 # Enuc +: 152.00000 -1.230886908155E+002 # Ecore +: 152.00000 4.686153420485E+001 # Ecoul +: 152.00000 -9.274962334623E+000 # Exc(1) +: 152.00000 0.000000000000E+000 # Exc(2) +: 152.00000 -7.632385593548E+001 # Etot +: 152.00000 3.681051907733E-009 # Eadded +: 152.00000 -9.999999999616E+000 # Charge [system] +: 152.00000 -9.067984843342E-007 -8.267601946135E-001 4.079199546293E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 152.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 152.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 152.20000 9.178263009833E+000 # Enuc +: 152.20000 -1.230886908155E+002 # Ecore +: 152.20000 4.686153420482E+001 # Ecoul +: 152.20000 -9.274962334620E+000 # Exc(1) +: 152.20000 0.000000000000E+000 # Exc(2) +: 152.20000 -7.632385593548E+001 # Etot +: 152.20000 3.685769911499E-009 # Eadded +: 152.20000 -9.999999999616E+000 # Charge [system] +: 152.20000 -9.067984912317E-007 -8.267601945751E-001 3.185668476341E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 152.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 152.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 152.40000 9.178263009833E+000 # Enuc +: 152.40000 -1.230886908155E+002 # Ecore +: 152.40000 4.686153420479E+001 # Ecoul +: 152.40000 -9.274962334619E+000 # Exc(1) +: 152.40000 0.000000000000E+000 # Exc(2) +: 152.40000 -7.632385593547E+001 # Etot +: 152.40000 3.690459493555E-009 # Eadded +: 152.40000 -9.999999999616E+000 # Charge [system] +: 152.40000 -9.067985003027E-007 -8.267601945362E-001 2.280075603619E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 152.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 152.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 152.60000 9.178263009833E+000 # Enuc +: 152.60000 -1.230886908154E+002 # Ecore +: 152.60000 4.686153420476E+001 # Ecoul +: 152.60000 -9.274962334613E+000 # Exc(1) +: 152.60000 0.000000000000E+000 # Exc(2) +: 152.60000 -7.632385593547E+001 # Etot +: 152.60000 3.695134864756E-009 # Eadded +: 152.60000 -9.999999999616E+000 # Charge [system] +: 152.60000 -9.067985113529E-007 -8.267601944967E-001 1.365867633204E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 152.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 152.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 152.80000 9.178263009833E+000 # Enuc +: 152.80000 -1.230886908154E+002 # Ecore +: 152.80000 4.686153420473E+001 # Ecoul +: 152.80000 -9.274962334613E+000 # Exc(1) +: 152.80000 0.000000000000E+000 # Exc(2) +: 152.80000 -7.632385593546E+001 # Etot +: 152.80000 3.699881290231E-009 # Eadded +: 152.80000 -9.999999999615E+000 # Charge [system] +: 152.80000 -9.067985224011E-007 -8.267601944579E-001 4.465238240723E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 153.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 153.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 153.00000 9.178263009833E+000 # Enuc +: 153.00000 -1.230886908154E+002 # Ecore +: 153.00000 4.686153420470E+001 # Ecoul +: 153.00000 -9.274962334608E+000 # Exc(1) +: 153.00000 0.000000000000E+000 # Exc(2) +: 153.00000 -7.632385593546E+001 # Etot +: 153.00000 3.704556661432E-009 # Eadded +: 153.00000 -9.999999999615E+000 # Charge [system] +: 153.00000 -9.067985343799E-007 -8.267601944187E-001 -4.744572659386E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 153.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 153.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 153.20000 9.178263009833E+000 # Enuc +: 153.20000 -1.230886908153E+002 # Ecore +: 153.20000 4.686153420467E+001 # Ecoul +: 153.20000 -9.274962334605E+000 # Exc(1) +: 153.20000 0.000000000000E+000 # Exc(2) +: 153.20000 -7.632385593546E+001 # Etot +: 153.20000 3.709246243488E-009 # Eadded +: 153.20000 -9.999999999615E+000 # Charge [system] +: 153.20000 -9.067985457602E-007 -8.267601943804E-001 -1.393571073155E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 153.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 153.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 153.40000 9.178263009833E+000 # Enuc +: 153.40000 -1.230886908153E+002 # Ecore +: 153.40000 4.686153420464E+001 # Ecoul +: 153.40000 -9.274962334604E+000 # Exc(1) +: 153.40000 0.000000000000E+000 # Exc(2) +: 153.40000 -7.632385593545E+001 # Etot +: 153.40000 3.713992668963E-009 # Eadded +: 153.40000 -9.999999999615E+000 # Charge [system] +: 153.40000 -9.067985569434E-007 -8.267601943430E-001 -2.307320374665E-007 # Dipole moment [system] +: 153.40000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 153.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 153.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 153.60000 9.178263009833E+000 # Enuc +: 153.60000 -1.230886908153E+002 # Ecore +: 153.60000 4.686153420460E+001 # Ecoul +: 153.60000 -9.274962334597E+000 # Exc(1) +: 153.60000 0.000000000000E+000 # Exc(2) +: 153.60000 -7.632385593545E+001 # Etot +: 153.60000 3.718668040165E-009 # Eadded +: 153.60000 -9.999999999614E+000 # Charge [system] +: 153.60000 -9.067985675298E-007 -8.267601943059E-001 -3.212228605042E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 153.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 153.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 153.80000 9.178263009833E+000 # Enuc +: 153.80000 -1.230886908153E+002 # Ecore +: 153.80000 4.686153420458E+001 # Ecoul +: 153.80000 -9.274962334598E+000 # Exc(1) +: 153.80000 0.000000000000E+000 # Exc(2) +: 153.80000 -7.632385593544E+001 # Etot +: 153.80000 3.723485519913E-009 # Eadded +: 153.80000 -9.999999999614E+000 # Charge [system] +: 153.80000 -9.067985758796E-007 -8.267601942709E-001 -4.104853068622E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 154.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 154.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 154.00000 9.178263009833E+000 # Enuc +: 154.00000 -1.230886908152E+002 # Ecore +: 154.00000 4.686153420454E+001 # Ecoul +: 154.00000 -9.274962334593E+000 # Exc(1) +: 154.00000 0.000000000000E+000 # Exc(2) +: 154.00000 -7.632385593544E+001 # Etot +: 154.00000 3.728203523679E-009 # Eadded +: 154.00000 -9.999999999614E+000 # Charge [system] +: 154.00000 -9.067985829805E-007 -8.267601942367E-001 -4.981798040559E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 154.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 154.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 154.20000 9.178263009833E+000 # Enuc +: 154.20000 -1.230886908152E+002 # Ecore +: 154.20000 4.686153420451E+001 # Ecoul +: 154.20000 -9.274962334589E+000 # Exc(1) +: 154.20000 0.000000000000E+000 # Exc(2) +: 154.20000 -7.632385593543E+001 # Etot +: 154.20000 3.732921527444E-009 # Eadded +: 154.20000 -9.999999999614E+000 # Charge [system] +: 154.20000 -9.067985880139E-007 -8.267601942044E-001 -5.839727687147E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 154.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 154.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 154.40000 9.178263009833E+000 # Enuc +: 154.40000 -1.230886908152E+002 # Ecore +: 154.40000 4.686153420449E+001 # Ecoul +: 154.40000 -9.274962334589E+000 # Exc(1) +: 154.40000 0.000000000000E+000 # Exc(2) +: 154.40000 -7.632385593543E+001 # Etot +: 154.40000 3.737696374628E-009 # Eadded +: 154.40000 -9.999999999613E+000 # Charge [system] +: 154.40000 -9.067985906665E-007 -8.267601941744E-001 -6.675378757409E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 154.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 154.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 154.60000 9.178263009833E+000 # Enuc +: 154.60000 -1.230886908151E+002 # Ecore +: 154.60000 4.686153420446E+001 # Ecoul +: 154.60000 -9.274962334583E+000 # Exc(1) +: 154.60000 0.000000000000E+000 # Exc(2) +: 154.60000 -7.632385593542E+001 # Etot +: 154.60000 3.742357534975E-009 # Eadded +: 154.60000 -9.999999999613E+000 # Charge [system] +: 154.60000 -9.067985909358E-007 -8.267601941459E-001 -7.485572989097E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 154.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 154.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 154.80000 9.178263009833E+000 # Enuc +: 154.80000 -1.230886908151E+002 # Ecore +: 154.80000 4.686153420444E+001 # Ecoul +: 154.80000 -9.274962334584E+000 # Exc(1) +: 154.80000 0.000000000000E+000 # Exc(2) +: 154.80000 -7.632385593542E+001 # Etot +: 154.80000 3.747231858142E-009 # Eadded +: 154.80000 -9.999999999613E+000 # Charge [system] +: 154.80000 -9.067985894725E-007 -8.267601941203E-001 -8.267229201543E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 155.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 155.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 155.00000 9.178263009833E+000 # Enuc +: 155.00000 -1.230886908151E+002 # Ecore +: 155.00000 4.686153420442E+001 # Ecoul +: 155.00000 -9.274962334580E+000 # Exc(1) +: 155.00000 0.000000000000E+000 # Exc(2) +: 155.00000 -7.632385593541E+001 # Etot +: 155.00000 3.751907229343E-009 # Eadded +: 155.00000 -9.999999999613E+000 # Charge [system] +: 155.00000 -9.067985859799E-007 -8.267601940968E-001 -9.017375021072E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 155.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 155.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 155.20000 9.178263009833E+000 # Enuc +: 155.20000 -1.230886908151E+002 # Ecore +: 155.20000 4.686153420440E+001 # Ecoul +: 155.20000 -9.274962334578E+000 # Exc(1) +: 155.20000 0.000000000000E+000 # Exc(2) +: 155.20000 -7.632385593541E+001 # Etot +: 155.20000 3.756625233109E-009 # Eadded +: 155.20000 -9.999999999612E+000 # Charge [system] +: 155.20000 -9.067985803700E-007 -8.267601940760E-001 -9.733158157724E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 155.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 155.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 155.40000 9.178263009833E+000 # Enuc +: 155.40000 -1.230886908151E+002 # Ecore +: 155.40000 4.686153420439E+001 # Ecoul +: 155.40000 -9.274962334578E+000 # Exc(1) +: 155.40000 0.000000000000E+000 # Exc(2) +: 155.40000 -7.632385593540E+001 # Etot +: 155.40000 3.761357447729E-009 # Eadded +: 155.40000 -9.999999999612E+000 # Charge [system] +: 155.40000 -9.067985731095E-007 -8.267601940584E-001 -1.041185727388E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 155.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 155.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 155.60000 9.178263009833E+000 # Enuc +: 155.60000 -1.230886908150E+002 # Ecore +: 155.60000 4.686153420438E+001 # Ecoul +: 155.60000 -9.274962334575E+000 # Exc(1) +: 155.60000 0.000000000000E+000 # Exc(2) +: 155.60000 -7.632385593540E+001 # Etot +: 155.60000 3.766075451495E-009 # Eadded +: 155.60000 -9.999999999612E+000 # Charge [system] +: 155.60000 -9.067985657824E-007 -8.267601940431E-001 -1.105089233820E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 155.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 155.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 155.80000 9.178263009833E+000 # Enuc +: 155.80000 -1.230886908150E+002 # Ecore +: 155.80000 4.686153420438E+001 # Ecoul +: 155.80000 -9.274962334575E+000 # Exc(1) +: 155.80000 0.000000000000E+000 # Exc(2) +: 155.80000 -7.632385593539E+001 # Etot +: 155.80000 3.770836087824E-009 # Eadded +: 155.80000 -9.999999999612E+000 # Charge [system] +: 155.80000 -9.067985577891E-007 -8.267601940312E-001 -1.164783439925E-006 # Dipole moment [system] +: 155.80000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 156.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 156.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 156.00000 9.178263009833E+000 # Enuc +: 156.00000 -1.230886908150E+002 # Ecore +: 156.00000 4.686153420437E+001 # Ecoul +: 156.00000 -9.274962334574E+000 # Exc(1) +: 156.00000 0.000000000000E+000 # Exc(2) +: 156.00000 -7.632385593539E+001 # Etot +: 156.00000 3.775554091590E-009 # Eadded +: 156.00000 -9.999999999611E+000 # Charge [system] +: 156.00000 -9.067985493866E-007 -8.267601940222E-001 -1.220041484893E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 156.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 156.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 156.20000 9.178263009833E+000 # Enuc +: 156.20000 -1.230886908150E+002 # Ecore +: 156.20000 4.686153420437E+001 # Ecoul +: 156.20000 -9.274962334574E+000 # Exc(1) +: 156.20000 0.000000000000E+000 # Exc(2) +: 156.20000 -7.632385593538E+001 # Etot +: 156.20000 3.780286306210E-009 # Eadded +: 156.20000 -9.999999999611E+000 # Charge [system] +: 156.20000 -9.067985422883E-007 -8.267601940159E-001 -1.270653403251E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 156.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 156.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 156.40000 9.178263009833E+000 # Enuc +: 156.40000 -1.230886908150E+002 # Ecore +: 156.40000 4.686153420438E+001 # Ecoul +: 156.40000 -9.274962334575E+000 # Exc(1) +: 156.40000 0.000000000000E+000 # Exc(2) +: 156.40000 -7.632385593538E+001 # Etot +: 156.40000 3.785004309975E-009 # Eadded +: 156.40000 -9.999999999611E+000 # Charge [system] +: 156.40000 -9.067985357702E-007 -8.267601940132E-001 -1.316426922348E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 156.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 156.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 156.60000 9.178263009833E+000 # Enuc +: 156.60000 -1.230886908150E+002 # Ecore +: 156.60000 4.686153420438E+001 # Ecoul +: 156.60000 -9.274962334575E+000 # Exc(1) +: 156.60000 0.000000000000E+000 # Exc(2) +: 156.60000 -7.632385593538E+001 # Etot +: 156.60000 3.789722313741E-009 # Eadded +: 156.60000 -9.999999999611E+000 # Charge [system] +: 156.60000 -9.067985311150E-007 -8.267601940130E-001 -1.357188193263E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 156.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 156.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 156.80000 9.178263009833E+000 # Enuc +: 156.80000 -1.230886908150E+002 # Ecore +: 156.80000 4.686153420439E+001 # Ecoul +: 156.80000 -9.274962334575E+000 # Exc(1) +: 156.80000 0.000000000000E+000 # Exc(2) +: 156.80000 -7.632385593537E+001 # Etot +: 156.80000 3.794482950070E-009 # Eadded +: 156.80000 -9.999999999610E+000 # Charge [system] +: 156.80000 -9.067985282861E-007 -8.267601940158E-001 -1.392782451545E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 157.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 157.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 157.00000 9.178263009833E+000 # Enuc +: 157.00000 -1.230886908150E+002 # Ecore +: 157.00000 4.686153420440E+001 # Ecoul +: 157.00000 -9.274962334577E+000 # Exc(1) +: 157.00000 0.000000000000E+000 # Exc(2) +: 157.00000 -7.632385593537E+001 # Etot +: 157.00000 3.799229375545E-009 # Eadded +: 157.00000 -9.999999999610E+000 # Charge [system] +: 157.00000 -9.067985272496E-007 -8.267601940217E-001 -1.423074604188E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 157.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 157.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 157.20000 9.178263009833E+000 # Enuc +: 157.20000 -1.230886908150E+002 # Ecore +: 157.20000 4.686153420442E+001 # Ecoul +: 157.20000 -9.274962334577E+000 # Exc(1) +: 157.20000 0.000000000000E+000 # Exc(2) +: 157.20000 -7.632385593536E+001 # Etot +: 157.20000 3.803975801020E-009 # Eadded +: 157.20000 -9.999999999610E+000 # Charge [system] +: 157.20000 -9.067985285970E-007 -8.267601940297E-001 -1.447949741435E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 157.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 157.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 157.40000 9.178263009833E+000 # Enuc +: 157.40000 -1.230886908150E+002 # Ecore +: 157.40000 4.686153420443E+001 # Ecoul +: 157.40000 -9.274962334578E+000 # Exc(1) +: 157.40000 0.000000000000E+000 # Exc(2) +: 157.40000 -7.632385593536E+001 # Etot +: 157.40000 3.808636961367E-009 # Eadded +: 157.40000 -9.999999999610E+000 # Charge [system] +: 157.40000 -9.067985318286E-007 -8.267601940407E-001 -1.467313573884E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 157.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 157.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 157.60000 9.178263009833E+000 # Enuc +: 157.60000 -1.230886908151E+002 # Ecore +: 157.60000 4.686153420445E+001 # Ecoul +: 157.60000 -9.274962334581E+000 # Exc(1) +: 157.60000 0.000000000000E+000 # Exc(2) +: 157.60000 -7.632385593535E+001 # Etot +: 157.60000 3.813340754277E-009 # Eadded +: 157.60000 -9.999999999609E+000 # Charge [system] +: 157.60000 -9.067985370050E-007 -8.267601940539E-001 -1.481092790997E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 157.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 157.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 157.80000 9.178263009833E+000 # Enuc +: 157.80000 -1.230886908151E+002 # Ecore +: 157.80000 4.686153420446E+001 # Ecoul +: 157.80000 -9.274962334580E+000 # Exc(1) +: 157.80000 0.000000000000E+000 # Exc(2) +: 157.80000 -7.632385593535E+001 # Etot +: 157.80000 3.817987703769E-009 # Eadded +: 157.80000 -9.999999999609E+000 # Charge [system] +: 157.80000 -9.067985447407E-007 -8.267601940691E-001 -1.489235337438E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 158.00000 ### Estimated time remaining: 20 second(s) ### +: 158.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 158.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 158.00000 9.178263009833E+000 # Enuc +: 158.00000 -1.230886908151E+002 # Ecore +: 158.00000 4.686153420448E+001 # Ecoul +: 158.00000 -9.274962334584E+000 # Exc(1) +: 158.00000 0.000000000000E+000 # Exc(2) +: 158.00000 -7.632385593534E+001 # Etot +: 158.00000 3.822691496680E-009 # Eadded +: 158.00000 -9.999999999609E+000 # Charge [system] +: 158.00000 -9.067985531881E-007 -8.267601940869E-001 -1.491710607762E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 158.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 158.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 158.20000 9.178263009833E+000 # Enuc +: 158.20000 -1.230886908151E+002 # Ecore +: 158.20000 4.686153420449E+001 # Ecoul +: 158.20000 -9.274962334583E+000 # Exc(1) +: 158.20000 0.000000000000E+000 # Exc(2) +: 158.20000 -7.632385593534E+001 # Etot +: 158.20000 3.827480554719E-009 # Eadded +: 158.20000 -9.999999999609E+000 # Charge [system] +: 158.20000 -9.067985632917E-007 -8.267601941058E-001 -1.488509564224E-006 # Dipole moment [system] +: 158.20000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 158.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 158.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 158.40000 9.178263009833E+000 # Enuc +: 158.40000 -1.230886908151E+002 # Ecore +: 158.40000 4.686153420451E+001 # Ecoul +: 158.40000 -9.274962334584E+000 # Exc(1) +: 158.40000 0.000000000000E+000 # Exc(2) +: 158.40000 -7.632385593533E+001 # Etot +: 158.40000 3.832198558484E-009 # Eadded +: 158.40000 -9.999999999608E+000 # Charge [system] +: 158.40000 -9.067985741007E-007 -8.267601941269E-001 -1.479644768465E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 158.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 158.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 158.60000 9.178263009833E+000 # Enuc +: 158.60000 -1.230886908151E+002 # Ecore +: 158.60000 4.686153420453E+001 # Ecoul +: 158.60000 -9.274962334587E+000 # Exc(1) +: 158.60000 0.000000000000E+000 # Exc(2) +: 158.60000 -7.632385593533E+001 # Etot +: 158.60000 3.836902351395E-009 # Eadded +: 158.60000 -9.999999999608E+000 # Charge [system] +: 158.60000 -9.067985841877E-007 -8.267601941495E-001 -1.465150332946E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 158.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 158.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 158.80000 9.178263009833E+000 # Enuc +: 158.80000 -1.230886908151E+002 # Ecore +: 158.80000 4.686153420453E+001 # Ecoul +: 158.80000 -9.274962334584E+000 # Exc(1) +: 158.80000 0.000000000000E+000 # Exc(2) +: 158.80000 -7.632385593532E+001 # Etot +: 158.80000 3.841577722596E-009 # Eadded +: 158.80000 -9.999999999608E+000 # Charge [system] +: 158.80000 -9.067985946841E-007 -8.267601941729E-001 -1.445081790042E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 159.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 159.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 159.00000 9.178263009833E+000 # Enuc +: 159.00000 -1.230886908151E+002 # Ecore +: 159.00000 4.686153420455E+001 # Ecoul +: 159.00000 -9.274962334588E+000 # Exc(1) +: 159.00000 0.000000000000E+000 # Exc(2) +: 159.00000 -7.632385593532E+001 # Etot +: 159.00000 3.846352569781E-009 # Eadded +: 159.00000 -9.999999999608E+000 # Charge [system] +: 159.00000 -9.067986037072E-007 -8.267601941983E-001 -1.419515877787E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 159.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 159.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 159.20000 9.178263009833E+000 # Enuc +: 159.20000 -1.230886908151E+002 # Ecore +: 159.20000 4.686153420456E+001 # Ecoul +: 159.20000 -9.274962334586E+000 # Exc(1) +: 159.20000 0.000000000000E+000 # Exc(2) +: 159.20000 -7.632385593531E+001 # Etot +: 159.20000 3.851013730127E-009 # Eadded +: 159.20000 -9.999999999607E+000 # Charge [system] +: 159.20000 -9.067986119431E-007 -8.267601942240E-001 -1.388550246323E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 159.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 159.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 159.40000 9.178263009833E+000 # Enuc +: 159.40000 -1.230886908151E+002 # Ecore +: 159.40000 4.686153420457E+001 # Ecoul +: 159.40000 -9.274962334586E+000 # Exc(1) +: 159.40000 0.000000000000E+000 # Exc(2) +: 159.40000 -7.632385593531E+001 # Etot +: 159.40000 3.855788577312E-009 # Eadded +: 159.40000 -9.999999999607E+000 # Charge [system] +: 159.40000 -9.067986181743E-007 -8.267601942509E-001 -1.352303087274E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 159.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 159.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 159.60000 9.178263009833E+000 # Enuc +: 159.60000 -1.230886908151E+002 # Ecore +: 159.60000 4.686153420459E+001 # Ecoul +: 159.60000 -9.274962334588E+000 # Exc(1) +: 159.60000 0.000000000000E+000 # Exc(2) +: 159.60000 -7.632385593530E+001 # Etot +: 159.60000 3.860577635351E-009 # Eadded +: 159.60000 -9.999999999607E+000 # Charge [system] +: 159.60000 -9.067986217232E-007 -8.267601942789E-001 -1.310912681205E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 159.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 159.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 159.80000 9.178263009833E+000 # Enuc +: 159.80000 -1.230886908151E+002 # Ecore +: 159.80000 4.686153420458E+001 # Ecoul +: 159.80000 -9.274962334585E+000 # Exc(1) +: 159.80000 0.000000000000E+000 # Exc(2) +: 159.80000 -7.632385593530E+001 # Etot +: 159.80000 3.865338271680E-009 # Eadded +: 159.80000 -9.999999999607E+000 # Charge [system] +: 159.80000 -9.067986229870E-007 -8.267601943069E-001 -1.264536868712E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 160.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 160.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 160.00000 9.178263009833E+000 # Enuc +: 160.00000 -1.230886908151E+002 # Ecore +: 160.00000 4.686153420460E+001 # Ecoul +: 160.00000 -9.274962334588E+000 # Exc(1) +: 160.00000 0.000000000000E+000 # Exc(2) +: 160.00000 -7.632385593529E+001 # Etot +: 160.00000 3.869971010317E-009 # Eadded +: 160.00000 -9.999999999606E+000 # Charge [system] +: 160.00000 -9.067986214335E-007 -8.267601943363E-001 -1.213352451283E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 160.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 160.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 160.20000 9.178263009833E+000 # Enuc +: 160.20000 -1.230886908151E+002 # Ecore +: 160.20000 4.686153420460E+001 # Ecoul +: 160.20000 -9.274962334585E+000 # Exc(1) +: 160.20000 0.000000000000E+000 # Exc(2) +: 160.20000 -7.632385593529E+001 # Etot +: 160.20000 3.874689014083E-009 # Eadded +: 160.20000 -9.999999999606E+000 # Charge [system] +: 160.20000 -9.067986174527E-007 -8.267601943657E-001 -1.157554515399E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 160.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 160.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 160.40000 9.178263009833E+000 # Enuc +: 160.40000 -1.230886908151E+002 # Ecore +: 160.40000 4.686153420461E+001 # Ecoul +: 160.40000 -9.274962334585E+000 # Exc(1) +: 160.40000 0.000000000000E+000 # Exc(2) +: 160.40000 -7.632385593529E+001 # Etot +: 160.40000 3.879335963575E-009 # Eadded +: 160.40000 -9.999999999606E+000 # Charge [system] +: 160.40000 -9.067986109463E-007 -8.267601943956E-001 -1.097355689282E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 160.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 160.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 160.60000 9.178263009833E+000 # Enuc +: 160.60000 -1.230886908152E+002 # Ecore +: 160.60000 4.686153420462E+001 # Ecoul +: 160.60000 -9.274962334586E+000 # Exc(1) +: 160.60000 0.000000000000E+000 # Exc(2) +: 160.60000 -7.632385593528E+001 # Etot +: 160.60000 3.884096599904E-009 # Eadded +: 160.60000 -9.999999999606E+000 # Charge [system] +: 160.60000 -9.067986018224E-007 -8.267601944263E-001 -1.032985333157E-006 # Dipole moment [system] +: 160.60000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 160.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 160.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 160.80000 9.178263009833E+000 # Enuc +: 160.80000 -1.230886908152E+002 # Ecore +: 160.80000 4.686153420462E+001 # Ecoul +: 160.80000 -9.274962334583E+000 # Exc(1) +: 160.80000 0.000000000000E+000 # Exc(2) +: 160.80000 -7.632385593528E+001 # Etot +: 160.80000 3.888800392815E-009 # Eadded +: 160.80000 -9.999999999605E+000 # Charge [system] +: 160.80000 -9.067985906844E-007 -8.267601944566E-001 -9.646886642271E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 161.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 161.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 161.00000 9.178263009833E+000 # Enuc +: 161.00000 -1.230886908152E+002 # Ecore +: 161.00000 4.686153420464E+001 # Ecoul +: 161.00000 -9.274962334585E+000 # Exc(1) +: 161.00000 0.000000000000E+000 # Exc(2) +: 161.00000 -7.632385593527E+001 # Etot +: 161.00000 3.893489974871E-009 # Eadded +: 161.00000 -9.999999999605E+000 # Charge [system] +: 161.00000 -9.067985782297E-007 -8.267601944878E-001 -8.927258241857E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 161.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 161.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 161.20000 9.178263009833E+000 # Enuc +: 161.20000 -1.230886908152E+002 # Ecore +: 161.20000 4.686153420465E+001 # Ecoul +: 161.20000 -9.274962334584E+000 # Exc(1) +: 161.20000 0.000000000000E+000 # Exc(2) +: 161.20000 -7.632385593527E+001 # Etot +: 161.20000 3.898165346072E-009 # Eadded +: 161.20000 -9.999999999605E+000 # Charge [system] +: 161.20000 -9.067985641207E-007 -8.267601945189E-001 -8.173708875678E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 161.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 161.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 161.40000 9.178263009833E+000 # Enuc +: 161.40000 -1.230886908152E+002 # Ecore +: 161.40000 4.686153420466E+001 # Ecoul +: 161.40000 -9.274962334584E+000 # Exc(1) +: 161.40000 0.000000000000E+000 # Exc(2) +: 161.40000 -7.632385593526E+001 # Etot +: 161.40000 3.902997036676E-009 # Eadded +: 161.40000 -9.999999999605E+000 # Charge [system] +: 161.40000 -9.067985505291E-007 -8.267601945499E-001 -7.389108172131E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 161.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 161.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 161.60000 9.178263009833E+000 # Enuc +: 161.60000 -1.230886908152E+002 # Ecore +: 161.60000 4.686153420467E+001 # Ecoul +: 161.60000 -9.274962334586E+000 # Exc(1) +: 161.60000 0.000000000000E+000 # Exc(2) +: 161.60000 -7.632385593526E+001 # Etot +: 161.60000 3.907686618732E-009 # Eadded +: 161.60000 -9.999999999604E+000 # Charge [system] +: 161.60000 -9.067985365737E-007 -8.267601945814E-001 -6.576443723315E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 161.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 161.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 161.80000 9.178263009833E+000 # Enuc +: 161.80000 -1.230886908152E+002 # Ecore +: 161.80000 4.686153420469E+001 # Ecoul +: 161.80000 -9.274962334585E+000 # Exc(1) +: 161.80000 0.000000000000E+000 # Exc(2) +: 161.80000 -7.632385593525E+001 # Etot +: 161.80000 3.912390411642E-009 # Eadded +: 161.80000 -9.999999999604E+000 # Charge [system] +: 161.80000 -9.067985237548E-007 -8.267601946122E-001 -5.738809704809E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 162.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 162.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 162.00000 9.178263009833E+000 # Enuc +: 162.00000 -1.230886908152E+002 # Ecore +: 162.00000 4.686153420470E+001 # Ecoul +: 162.00000 -9.274962334587E+000 # Exc(1) +: 162.00000 0.000000000000E+000 # Exc(2) +: 162.00000 -7.632385593525E+001 # Etot +: 162.00000 3.917122626262E-009 # Eadded +: 162.00000 -9.999999999604E+000 # Charge [system] +: 162.00000 -9.067985118456E-007 -8.267601946431E-001 -4.879395100207E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 162.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 162.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 162.20000 9.178263009833E+000 # Enuc +: 162.20000 -1.230886908152E+002 # Ecore +: 162.20000 4.686153420472E+001 # Ecoul +: 162.20000 -9.274962334588E+000 # Exc(1) +: 162.20000 0.000000000000E+000 # Exc(2) +: 162.20000 -7.632385593524E+001 # Etot +: 162.20000 3.921826419173E-009 # Eadded +: 162.20000 -9.999999999604E+000 # Charge [system] +: 162.20000 -9.067985012125E-007 -8.267601946737E-001 -4.001471552561E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 162.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 162.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 162.40000 9.178263009833E+000 # Enuc +: 162.40000 -1.230886908152E+002 # Ecore +: 162.40000 4.686153420474E+001 # Ecoul +: 162.40000 -9.274962334589E+000 # Exc(1) +: 162.40000 0.000000000000E+000 # Exc(2) +: 162.40000 -7.632385593524E+001 # Etot +: 162.40000 3.926501790374E-009 # Eadded +: 162.40000 -9.999999999603E+000 # Charge [system] +: 162.40000 -9.067984933755E-007 -8.267601947032E-001 -3.108380917018E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 162.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 162.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 162.60000 9.178263009833E+000 # Enuc +: 162.60000 -1.230886908152E+002 # Ecore +: 162.60000 4.686153420476E+001 # Ecoul +: 162.60000 -9.274962334590E+000 # Exc(1) +: 162.60000 0.000000000000E+000 # Exc(2) +: 162.60000 -7.632385593523E+001 # Etot +: 162.60000 3.931177161576E-009 # Eadded +: 162.60000 -9.999999999603E+000 # Charge [system] +: 162.60000 -9.067984873378E-007 -8.267601947325E-001 -2.203522540217E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 162.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 162.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 162.80000 9.178263009833E+000 # Enuc +: 162.80000 -1.230886908153E+002 # Ecore +: 162.80000 4.686153420479E+001 # Ecoul +: 162.80000 -9.274962334593E+000 # Exc(1) +: 162.80000 0.000000000000E+000 # Exc(2) +: 162.80000 -7.632385593523E+001 # Etot +: 162.80000 3.935909376196E-009 # Eadded +: 162.80000 -9.999999999603E+000 # Charge [system] +: 162.80000 -9.067984843646E-007 -8.267601947606E-001 -1.290340308560E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 163.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 163.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 163.00000 9.178263009833E+000 # Enuc +: 163.00000 -1.230886908153E+002 # Ecore +: 163.00000 4.686153420480E+001 # Ecoul +: 163.00000 -9.274962334593E+000 # Exc(1) +: 163.00000 0.000000000000E+000 # Exc(2) +: 163.00000 -7.632385593522E+001 # Etot +: 163.00000 3.940570536543E-009 # Eadded +: 163.00000 -9.999999999603E+000 # Charge [system] +: 163.00000 -9.067984845476E-007 -8.267601947874E-001 -3.723095580177E-008 # Dipole moment [system] +: 163.00000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 163.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 163.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 163.20000 9.178263009833E+000 # Enuc +: 163.20000 -1.230886908153E+002 # Ecore +: 163.20000 4.686153420483E+001 # Ecoul +: 163.20000 -9.274962334596E+000 # Exc(1) +: 163.20000 0.000000000000E+000 # Exc(2) +: 163.20000 -7.632385593522E+001 # Etot +: 163.20000 3.945316962017E-009 # Eadded +: 163.20000 -9.999999999602E+000 # Charge [system] +: 163.20000 -9.067984865849E-007 -8.267601948133E-001 5.470761609961E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 163.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 163.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 163.40000 9.178263009833E+000 # Enuc +: 163.40000 -1.230886908153E+002 # Ecore +: 163.40000 4.686153420485E+001 # Ecoul +: 163.40000 -9.274962334597E+000 # Exc(1) +: 163.40000 0.000000000000E+000 # Exc(2) +: 163.40000 -7.632385593521E+001 # Etot +: 163.40000 3.950063387492E-009 # Eadded +: 163.40000 -9.999999999602E+000 # Charge [system] +: 163.40000 -9.067984912059E-007 -8.267601948369E-001 1.464318380070E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 163.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 163.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 163.60000 9.178263009833E+000 # Enuc +: 163.60000 -1.230886908153E+002 # Ecore +: 163.60000 4.686153420487E+001 # Ecoul +: 163.60000 -9.274962334598E+000 # Exc(1) +: 163.60000 0.000000000000E+000 # Exc(2) +: 163.60000 -7.632385593521E+001 # Etot +: 163.60000 3.954767180403E-009 # Eadded +: 163.60000 -9.999999999602E+000 # Charge [system] +: 163.60000 -9.067984977703E-007 -8.267601948591E-001 2.375927019054E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 163.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 163.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 163.80000 9.178263009833E+000 # Enuc +: 163.80000 -1.230886908153E+002 # Ecore +: 163.80000 4.686153420489E+001 # Ecoul +: 163.80000 -9.274962334602E+000 # Exc(1) +: 163.80000 0.000000000000E+000 # Exc(2) +: 163.80000 -7.632385593521E+001 # Etot +: 163.80000 3.959556238442E-009 # Eadded +: 163.80000 -9.999999999602E+000 # Charge [system] +: 163.80000 -9.067985064508E-007 -8.267601948792E-001 3.278433676113E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 164.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 164.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 164.00000 9.178263009833E+000 # Enuc +: 164.00000 -1.230886908153E+002 # Ecore +: 164.00000 4.686153420490E+001 # Ecoul +: 164.00000 -9.274962334600E+000 # Exc(1) +: 164.00000 0.000000000000E+000 # Exc(2) +: 164.00000 -7.632385593520E+001 # Etot +: 164.00000 3.964245820498E-009 # Eadded +: 164.00000 -9.999999999601E+000 # Charge [system] +: 164.00000 -9.067985158707E-007 -8.267601948966E-001 4.168404808612E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 164.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 164.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 164.20000 9.178263009833E+000 # Enuc +: 164.20000 -1.230886908153E+002 # Ecore +: 164.20000 4.686153420492E+001 # Ecoul +: 164.20000 -9.274962334604E+000 # Exc(1) +: 164.20000 0.000000000000E+000 # Exc(2) +: 164.20000 -7.632385593520E+001 # Etot +: 164.20000 3.968992245973E-009 # Eadded +: 164.20000 -9.999999999601E+000 # Charge [system] +: 164.20000 -9.067985264325E-007 -8.267601949120E-001 5.042454803650E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 164.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 164.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 164.40000 9.178263009833E+000 # Enuc +: 164.40000 -1.230886908153E+002 # Ecore +: 164.40000 4.686153420493E+001 # Ecoul +: 164.40000 -9.274962334603E+000 # Exc(1) +: 164.40000 0.000000000000E+000 # Exc(2) +: 164.40000 -7.632385593519E+001 # Etot +: 164.40000 3.973681828029E-009 # Eadded +: 164.40000 -9.999999999601E+000 # Charge [system] +: 164.40000 -9.067985373113E-007 -8.267601949241E-001 5.897258862388E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 164.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 164.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 164.60000 9.178263009833E+000 # Enuc +: 164.60000 -1.230886908154E+002 # Ecore +: 164.60000 4.686153420493E+001 # Ecoul +: 164.60000 -9.274962334603E+000 # Exc(1) +: 164.60000 0.000000000000E+000 # Exc(2) +: 164.60000 -7.632385593519E+001 # Etot +: 164.60000 3.978442464359E-009 # Eadded +: 164.60000 -9.999999999601E+000 # Charge [system] +: 164.60000 -9.067985482321E-007 -8.267601949335E-001 6.729565639639E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 164.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 164.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 164.80000 9.178263009833E+000 # Enuc +: 164.80000 -1.230886908154E+002 # Ecore +: 164.80000 4.686153420495E+001 # Ecoul +: 164.80000 -9.274962334606E+000 # Exc(1) +: 164.80000 0.000000000000E+000 # Exc(2) +: 164.80000 -7.632385593518E+001 # Etot +: 164.80000 3.983174678979E-009 # Eadded +: 164.80000 -9.999999999600E+000 # Charge [system] +: 164.80000 -9.067985570828E-007 -8.267601949401E-001 7.536209618721E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 165.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 165.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 165.00000 9.178263009833E+000 # Enuc +: 165.00000 -1.230886908153E+002 # Ecore +: 165.00000 4.686153420494E+001 # Ecoul +: 165.00000 -9.274962334602E+000 # Exc(1) +: 165.00000 0.000000000000E+000 # Exc(2) +: 165.00000 -7.632385593518E+001 # Etot +: 165.00000 3.987921104454E-009 # Eadded +: 165.00000 -9.999999999600E+000 # Charge [system] +: 165.00000 -9.067985650960E-007 -8.267601949428E-001 8.314123140766E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 165.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 165.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 165.20000 9.178263009833E+000 # Enuc +: 165.20000 -1.230886908153E+002 # Ecore +: 165.20000 4.686153420495E+001 # Ecoul +: 165.20000 -9.274962334605E+000 # Exc(1) +: 165.20000 0.000000000000E+000 # Exc(2) +: 165.20000 -7.632385593517E+001 # Etot +: 165.20000 3.992639108219E-009 # Eadded +: 165.20000 -9.999999999600E+000 # Charge [system] +: 165.20000 -9.067985714665E-007 -8.267601949429E-001 9.060348076250E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + mat_is_same: || A - B || = 7.0106393725649740E-008 +rt_tddft_checkpoint: F not Hermitian vs tolerance 1.00E-08 + mat_is_same: || A - B || = 6.8135097197285424E-008 +rt_tddft_checkpoint: F' not Hermitian vs tolerance 1.00E-08 +: 165.40000 ### WARNING: CHECKS FAILED ### +: 165.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 165.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 165.40000 9.178263009833E+000 # Enuc +: 165.40000 -1.230886908153E+002 # Ecore +: 165.40000 4.686153420494E+001 # Ecoul +: 165.40000 -9.274962334603E+000 # Exc(1) +: 165.40000 0.000000000000E+000 # Exc(2) +: 165.40000 -7.632385593517E+001 # Etot +: 165.40000 3.997328690275E-009 # Eadded +: 165.40000 -9.999999999600E+000 # Charge [system] +: 165.40000 -9.067985752098E-007 -8.267601949391E-001 9.772047082838E-007 # Dipole moment [system] +: 165.40000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 165.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 165.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 165.60000 9.178263009833E+000 # Enuc +: 165.60000 -1.230886908153E+002 # Ecore +: 165.60000 4.686153420493E+001 # Ecoul +: 165.60000 -9.274962334601E+000 # Exc(1) +: 165.60000 0.000000000000E+000 # Exc(2) +: 165.60000 -7.632385593516E+001 # Etot +: 165.60000 4.002046694040E-009 # Eadded +: 165.60000 -9.999999999600E+000 # Charge [system] +: 165.60000 -9.067985767762E-007 -8.267601949320E-001 1.044650785643E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 165.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 165.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 165.80000 9.178263009833E+000 # Enuc +: 165.80000 -1.230886908153E+002 # Ecore +: 165.80000 4.686153420492E+001 # Ecoul +: 165.80000 -9.274962334602E+000 # Exc(1) +: 165.80000 0.000000000000E+000 # Exc(2) +: 165.80000 -7.632385593516E+001 # Etot +: 165.80000 4.006835752079E-009 # Eadded +: 165.80000 -9.999999999599E+000 # Charge [system] +: 165.80000 -9.067985757980E-007 -8.267601949218E-001 1.108118238616E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 166.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 166.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 166.00000 9.178263009833E+000 # Enuc +: 166.00000 -1.230886908153E+002 # Ecore +: 166.00000 4.686153420490E+001 # Ecoul +: 166.00000 -9.274962334597E+000 # Exc(1) +: 166.00000 0.000000000000E+000 # Exc(2) +: 166.00000 -7.632385593515E+001 # Etot +: 166.00000 4.011582177554E-009 # Eadded +: 166.00000 -9.999999999599E+000 # Charge [system] +: 166.00000 -9.067985722398E-007 -8.267601949076E-001 1.167364790448E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 166.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 166.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 166.20000 9.178263009833E+000 # Enuc +: 166.20000 -1.230886908153E+002 # Ecore +: 166.20000 4.686153420489E+001 # Ecoul +: 166.20000 -9.274962334597E+000 # Exc(1) +: 166.20000 0.000000000000E+000 # Exc(2) +: 166.20000 -7.632385593515E+001 # Etot +: 166.20000 4.016342813884E-009 # Eadded +: 166.20000 -9.999999999599E+000 # Charge [system] +: 166.20000 -9.067985670887E-007 -8.267601948908E-001 1.222165295975E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 166.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 166.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 166.40000 9.178263009833E+000 # Enuc +: 166.40000 -1.230886908152E+002 # Ecore +: 166.40000 4.686153420486E+001 # Ecoul +: 166.40000 -9.274962334593E+000 # Exc(1) +: 166.40000 0.000000000000E+000 # Exc(2) +: 166.40000 -7.632385593514E+001 # Etot +: 166.40000 4.021089239359E-009 # Eadded +: 166.40000 -9.999999999599E+000 # Charge [system] +: 166.40000 -9.067985596145E-007 -8.267601948705E-001 1.272311582182E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 166.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 166.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 166.60000 9.178263009833E+000 # Enuc +: 166.60000 -1.230886908152E+002 # Ecore +: 166.60000 4.686153420484E+001 # Ecoul +: 166.60000 -9.274962334591E+000 # Exc(1) +: 166.60000 0.000000000000E+000 # Exc(2) +: 166.60000 -7.632385593514E+001 # Etot +: 166.60000 4.025821453979E-009 # Eadded +: 166.60000 -9.999999999598E+000 # Charge [system] +: 166.60000 -9.067985512989E-007 -8.267601948470E-001 1.317613155249E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 166.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 166.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 166.80000 9.178263009833E+000 # Enuc +: 166.80000 -1.230886908152E+002 # Ecore +: 166.80000 4.686153420482E+001 # Ecoul +: 166.80000 -9.274962334589E+000 # Exc(1) +: 166.80000 0.000000000000E+000 # Exc(2) +: 166.80000 -7.632385593513E+001 # Etot +: 166.80000 4.030553668599E-009 # Eadded +: 166.80000 -9.999999999598E+000 # Charge [system] +: 166.80000 -9.067985416412E-007 -8.267601948211E-001 1.357897985525E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 167.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 167.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 167.00000 9.178263009833E+000 # Enuc +: 167.00000 -1.230886908152E+002 # Ecore +: 167.00000 4.686153420479E+001 # Ecoul +: 167.00000 -9.274962334585E+000 # Exc(1) +: 167.00000 0.000000000000E+000 # Exc(2) +: 167.00000 -7.632385593513E+001 # Etot +: 167.00000 4.035285883219E-009 # Eadded +: 167.00000 -9.999999999598E+000 # Charge [system] +: 167.00000 -9.067985316666E-007 -8.267601947920E-001 1.393013134998E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 167.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 167.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 167.20000 9.178263009833E+000 # Enuc +: 167.20000 -1.230886908151E+002 # Ecore +: 167.20000 4.686153420476E+001 # Ecoul +: 167.20000 -9.274962334583E+000 # Exc(1) +: 167.20000 0.000000000000E+000 # Exc(2) +: 167.20000 -7.632385593512E+001 # Etot +: 167.20000 4.040018097839E-009 # Eadded +: 167.20000 -9.999999999598E+000 # Charge [system] +: 167.20000 -9.067985220346E-007 -8.267601947609E-001 1.422825326656E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 167.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 167.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 167.40000 9.178263009833E+000 # Enuc +: 167.40000 -1.230886908151E+002 # Ecore +: 167.40000 4.686153420473E+001 # Ecoul +: 167.40000 -9.274962334579E+000 # Exc(1) +: 167.40000 0.000000000000E+000 # Exc(2) +: 167.40000 -7.632385593512E+001 # Etot +: 167.40000 4.044707679896E-009 # Eadded +: 167.40000 -9.999999999597E+000 # Charge [system] +: 167.40000 -9.067985130505E-007 -8.267601947276E-001 1.447221488447E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 167.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 167.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 167.60000 9.178263009833E+000 # Enuc +: 167.60000 -1.230886908151E+002 # Ecore +: 167.60000 4.686153420470E+001 # Ecoul +: 167.60000 -9.274962334576E+000 # Exc(1) +: 167.60000 0.000000000000E+000 # Exc(2) +: 167.60000 -7.632385593512E+001 # Etot +: 167.60000 4.049468316225E-009 # Eadded +: 167.60000 -9.999999999597E+000 # Charge [system] +: 167.60000 -9.067985056897E-007 -8.267601946920E-001 1.466109152733E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 167.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 167.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 167.80000 9.178263009833E+000 # Enuc +: 167.80000 -1.230886908150E+002 # Ecore +: 167.80000 4.686153420467E+001 # Ecoul +: 167.80000 -9.274962334573E+000 # Exc(1) +: 167.80000 0.000000000000E+000 # Exc(2) +: 167.80000 -7.632385593511E+001 # Etot +: 167.80000 4.054172109136E-009 # Eadded +: 167.80000 -9.999999999597E+000 # Charge [system] +: 167.80000 -9.067984995314E-007 -8.267601946552E-001 1.479416814308E-006 # Dipole moment [system] +: 167.80000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 168.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 168.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 168.00000 9.178263009833E+000 # Enuc +: 168.00000 -1.230886908150E+002 # Ecore +: 168.00000 4.686153420464E+001 # Ecoul +: 168.00000 -9.274962334570E+000 # Exc(1) +: 168.00000 0.000000000000E+000 # Exc(2) +: 168.00000 -7.632385593511E+001 # Etot +: 168.00000 4.058890112901E-009 # Eadded +: 168.00000 -9.999999999597E+000 # Charge [system] +: 168.00000 -9.067984954640E-007 -8.267601946167E-001 1.487094218047E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 168.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 168.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 168.20000 9.178263009833E+000 # Enuc +: 168.20000 -1.230886908150E+002 # Ecore +: 168.20000 4.686153420461E+001 # Ecoul +: 168.20000 -9.274962334566E+000 # Exc(1) +: 168.20000 0.000000000000E+000 # Exc(2) +: 168.20000 -7.632385593510E+001 # Etot +: 168.20000 4.063579694957E-009 # Eadded +: 168.20000 -9.999999999596E+000 # Charge [system] +: 168.20000 -9.067984945930E-007 -8.267601945771E-001 1.489112522203E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 168.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 168.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 168.40000 9.178263009833E+000 # Enuc +: 168.40000 -1.230886908149E+002 # Ecore +: 168.40000 4.686153420458E+001 # Ecoul +: 168.40000 -9.274962334565E+000 # Exc(1) +: 168.40000 0.000000000000E+000 # Exc(2) +: 168.40000 -7.632385593510E+001 # Etot +: 168.40000 4.068255066159E-009 # Eadded +: 168.40000 -9.999999999596E+000 # Charge [system] +: 168.40000 -9.067984961158E-007 -8.267601945370E-001 1.485464425514E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 168.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 168.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 168.60000 9.178263009833E+000 # Enuc +: 168.60000 -1.230886908149E+002 # Ecore +: 168.60000 4.686153420455E+001 # Ecoul +: 168.60000 -9.274962334561E+000 # Exc(1) +: 168.60000 0.000000000000E+000 # Exc(2) +: 168.60000 -7.632385593509E+001 # Etot +: 168.60000 4.073001491633E-009 # Eadded +: 168.60000 -9.999999999596E+000 # Charge [system] +: 168.60000 -9.067985002236E-007 -8.267601944959E-001 1.476164197476E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 168.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 168.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 168.80000 9.178263009833E+000 # Enuc +: 168.80000 -1.230886908149E+002 # Ecore +: 168.80000 4.686153420452E+001 # Ecoul +: 168.80000 -9.274962334558E+000 # Exc(1) +: 168.80000 0.000000000000E+000 # Exc(2) +: 168.80000 -7.632385593509E+001 # Etot +: 168.80000 4.077705284544E-009 # Eadded +: 168.80000 -9.999999999596E+000 # Charge [system] +: 168.80000 -9.067985073987E-007 -8.267601944550E-001 1.461247600724E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 169.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 169.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 169.00000 9.178263009833E+000 # Enuc +: 169.00000 -1.230886908149E+002 # Ecore +: 169.00000 4.686153420450E+001 # Ecoul +: 169.00000 -9.274962334557E+000 # Exc(1) +: 169.00000 0.000000000000E+000 # Exc(2) +: 169.00000 -7.632385593508E+001 # Etot +: 169.00000 4.082394866600E-009 # Eadded +: 169.00000 -9.999999999595E+000 # Charge [system] +: 169.00000 -9.067985164794E-007 -8.267601944140E-001 1.440771772181E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 169.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 169.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 169.20000 9.178263009833E+000 # Enuc +: 169.20000 -1.230886908148E+002 # Ecore +: 169.20000 4.686153420446E+001 # Ecoul +: 169.20000 -9.274962334551E+000 # Exc(1) +: 169.20000 0.000000000000E+000 # Exc(2) +: 169.20000 -7.632385593508E+001 # Etot +: 169.20000 4.087056026947E-009 # Eadded +: 169.20000 -9.999999999595E+000 # Charge [system] +: 169.20000 -9.067985280368E-007 -8.267601943730E-001 1.414815002409E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 169.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 169.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 169.40000 9.178263009833E+000 # Enuc +: 169.40000 -1.230886908148E+002 # Ecore +: 169.40000 4.686153420444E+001 # Ecoul +: 169.40000 -9.274962334551E+000 # Exc(1) +: 169.40000 0.000000000000E+000 # Exc(2) +: 169.40000 -7.632385593507E+001 # Etot +: 169.40000 4.091759819858E-009 # Eadded +: 169.40000 -9.999999999595E+000 # Charge [system] +: 169.40000 -9.067985412406E-007 -8.267601943333E-001 1.383476424350E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 169.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 169.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 169.60000 9.178263009833E+000 # Enuc +: 169.60000 -1.230886908148E+002 # Ecore +: 169.60000 4.686153420441E+001 # Ecoul +: 169.60000 -9.274962334547E+000 # Exc(1) +: 169.60000 0.000000000000E+000 # Exc(2) +: 169.60000 -7.632385593507E+001 # Etot +: 169.60000 4.096435191059E-009 # Eadded +: 169.60000 -9.999999999595E+000 # Charge [system] +: 169.60000 -9.067985553542E-007 -8.267601942937E-001 1.346875649637E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 169.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 169.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 169.80000 9.178263009833E+000 # Enuc +: 169.80000 -1.230886908147E+002 # Ecore +: 169.80000 4.686153420438E+001 # Ecoul +: 169.80000 -9.274962334544E+000 # Exc(1) +: 169.80000 0.000000000000E+000 # Exc(2) +: 169.80000 -7.632385593506E+001 # Etot +: 169.80000 4.101210038243E-009 # Eadded +: 169.80000 -9.999999999594E+000 # Charge [system] +: 169.80000 -9.067985703493E-007 -8.267601942556E-001 1.305152304454E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 170.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 170.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 170.00000 9.178263009833E+000 # Enuc +: 170.00000 -1.230886908147E+002 # Ecore +: 170.00000 4.686153420435E+001 # Ecoul +: 170.00000 -9.274962334544E+000 # Exc(1) +: 170.00000 0.000000000000E+000 # Exc(2) +: 170.00000 -7.632385593506E+001 # Etot +: 170.00000 4.105956463718E-009 # Eadded +: 170.00000 -9.999999999594E+000 # Charge [system] +: 170.00000 -9.067985848742E-007 -8.267601942191E-001 1.258465492522E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 170.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 170.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 170.20000 9.178263009833E+000 # Enuc +: 170.20000 -1.230886908147E+002 # Ecore +: 170.20000 4.686153420432E+001 # Ecoul +: 170.20000 -9.274962334537E+000 # Exc(1) +: 170.20000 0.000000000000E+000 # Exc(2) +: 170.20000 -7.632385593505E+001 # Etot +: 170.20000 4.110674467483E-009 # Eadded +: 170.20000 -9.999999999594E+000 # Charge [system] +: 170.20000 -9.067985990587E-007 -8.267601941835E-001 1.206993199766E-006 # Dipole moment [system] +: 170.20000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 170.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 170.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 170.40000 9.178263009833E+000 # Enuc +: 170.40000 -1.230886908146E+002 # Ecore +: 170.40000 4.686153420430E+001 # Ecoul +: 170.40000 -9.274962334538E+000 # Exc(1) +: 170.40000 0.000000000000E+000 # Exc(2) +: 170.40000 -7.632385593505E+001 # Etot +: 170.40000 4.115435103813E-009 # Eadded +: 170.40000 -9.999999999594E+000 # Charge [system] +: 170.40000 -9.067986115452E-007 -8.267601941506E-001 1.150931606365E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 170.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 170.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 170.60000 9.178263009833E+000 # Enuc +: 170.60000 -1.230886908146E+002 # Ecore +: 170.60000 4.686153420427E+001 # Ecoul +: 170.60000 -9.274962334533E+000 # Exc(1) +: 170.60000 0.000000000000E+000 # Exc(2) +: 170.60000 -7.632385593504E+001 # Etot +: 170.60000 4.120096264160E-009 # Eadded +: 170.60000 -9.999999999593E+000 # Charge [system] +: 170.60000 -9.067986213575E-007 -8.267601941192E-001 1.090494340979E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 170.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 170.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 170.80000 9.178263009833E+000 # Enuc +: 170.80000 -1.230886908146E+002 # Ecore +: 170.80000 4.686153420424E+001 # Ecoul +: 170.80000 -9.274962334530E+000 # Exc(1) +: 170.80000 0.000000000000E+000 # Exc(2) +: 170.80000 -7.632385593504E+001 # Etot +: 170.80000 4.124871111344E-009 # Eadded +: 170.80000 -9.999999999593E+000 # Charge [system] +: 170.80000 -9.067986296438E-007 -8.267601940902E-001 1.025911671145E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 171.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 171.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 171.00000 9.178263009833E+000 # Enuc +: 171.00000 -1.230886908146E+002 # Ecore +: 171.00000 4.686153420422E+001 # Ecoul +: 171.00000 -9.274962334530E+000 # Exc(1) +: 171.00000 0.000000000000E+000 # Exc(2) +: 171.00000 -7.632385593504E+001 # Etot +: 171.00000 4.129617536819E-009 # Eadded +: 171.00000 -9.999999999593E+000 # Charge [system] +: 171.00000 -9.067986348868E-007 -8.267601940642E-001 9.574296197308E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 171.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 171.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 171.20000 9.178263009833E+000 # Enuc +: 171.20000 -1.230886908145E+002 # Ecore +: 171.20000 4.686153420419E+001 # Ecoul +: 171.20000 -9.274962334524E+000 # Exc(1) +: 171.20000 0.000000000000E+000 # Exc(2) +: 171.20000 -7.632385593503E+001 # Etot +: 171.20000 4.134321329730E-009 # Eadded +: 171.20000 -9.999999999593E+000 # Charge [system] +: 171.20000 -9.067986376380E-007 -8.267601940402E-001 8.853090316038E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 171.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 171.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 171.40000 9.178263009833E+000 # Enuc +: 171.40000 -1.230886908145E+002 # Ecore +: 171.40000 4.686153420418E+001 # Ecoul +: 171.40000 -9.274962334525E+000 # Exc(1) +: 171.40000 0.000000000000E+000 # Exc(2) +: 171.40000 -7.632385593503E+001 # Etot +: 171.40000 4.138982490076E-009 # Eadded +: 171.40000 -9.999999999592E+000 # Charge [system] +: 171.40000 -9.067986371291E-007 -8.267601940198E-001 8.098245803863E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 171.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 171.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 171.60000 9.178263009833E+000 # Enuc +: 171.60000 -1.230886908145E+002 # Ecore +: 171.60000 4.686153420415E+001 # Ecoul +: 171.60000 -9.274962334521E+000 # Exc(1) +: 171.60000 0.000000000000E+000 # Exc(2) +: 171.60000 -7.632385593502E+001 # Etot +: 171.60000 4.143842602389E-009 # Eadded +: 171.60000 -9.999999999592E+000 # Charge [system] +: 171.60000 -9.067986337230E-007 -8.267601940021E-001 7.312637188032E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 171.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 171.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 171.80000 9.178263009833E+000 # Enuc +: 171.80000 -1.230886908145E+002 # Ecore +: 171.80000 4.686153420414E+001 # Ecoul +: 171.80000 -9.274962334519E+000 # Exc(1) +: 171.80000 0.000000000000E+000 # Exc(2) +: 171.80000 -7.632385593502E+001 # Etot +: 171.80000 4.148517973590E-009 # Eadded +: 171.80000 -9.999999999592E+000 # Charge [system] +: 171.80000 -9.067986274909E-007 -8.267601939876E-001 6.499255876458E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 172.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 172.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 172.00000 9.178263009833E+000 # Enuc +: 172.00000 -1.230886908145E+002 # Ecore +: 172.00000 4.686153420413E+001 # Ecoul +: 172.00000 -9.274962334518E+000 # Exc(1) +: 172.00000 0.000000000000E+000 # Exc(2) +: 172.00000 -7.632385593501E+001 # Etot +: 172.00000 4.153207555646E-009 # Eadded +: 172.00000 -9.999999999592E+000 # Charge [system] +: 172.00000 -9.067986188466E-007 -8.267601939769E-001 5.661198759026E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 172.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 172.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 172.20000 9.178263009833E+000 # Enuc +: 172.20000 -1.230886908144E+002 # Ecore +: 172.20000 4.686153420411E+001 # Ecoul +: 172.20000 -9.274962334515E+000 # Exc(1) +: 172.20000 0.000000000000E+000 # Exc(2) +: 172.20000 -7.632385593501E+001 # Etot +: 172.20000 4.157854505138E-009 # Eadded +: 172.20000 -9.999999999591E+000 # Charge [system] +: 172.20000 -9.067986077058E-007 -8.267601939692E-001 4.801656401212E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 172.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 172.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 172.40000 9.178263009833E+000 # Enuc +: 172.40000 -1.230886908144E+002 # Ecore +: 172.40000 4.686153420411E+001 # Ecoul +: 172.40000 -9.274962334515E+000 # Exc(1) +: 172.40000 0.000000000000E+000 # Exc(2) +: 172.40000 -7.632385593500E+001 # Etot +: 172.40000 4.162529876339E-009 # Eadded +: 172.40000 -9.999999999591E+000 # Charge [system] +: 172.40000 -9.067985954474E-007 -8.267601939655E-001 3.923900917131E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 172.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 172.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 172.60000 9.178263009833E+000 # Enuc +: 172.60000 -1.230886908144E+002 # Ecore +: 172.60000 4.686153420410E+001 # Ecoul +: 172.60000 -9.274962334513E+000 # Exc(1) +: 172.60000 0.000000000000E+000 # Exc(2) +: 172.60000 -7.632385593500E+001 # Etot +: 172.60000 4.167247880105E-009 # Eadded +: 172.60000 -9.999999999591E+000 # Charge [system] +: 172.60000 -9.067985823330E-007 -8.267601939654E-001 3.031273500098E-007 # Dipole moment [system] +: 172.60000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 172.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 172.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 172.80000 9.178263009833E+000 # Enuc +: 172.80000 -1.230886908144E+002 # Ecore +: 172.80000 4.686153420410E+001 # Ecoul +: 172.80000 -9.274962334512E+000 # Exc(1) +: 172.80000 0.000000000000E+000 # Exc(2) +: 172.80000 -7.632385593499E+001 # Etot +: 172.80000 4.171980094725E-009 # Eadded +: 172.80000 -9.999999999591E+000 # Charge [system] +: 172.80000 -9.067985683770E-007 -8.267601939686E-001 2.127171709163E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 173.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 173.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 173.00000 9.178263009833E+000 # Enuc +: 173.00000 -1.230886908144E+002 # Ecore +: 173.00000 4.686153420410E+001 # Ecoul +: 173.00000 -9.274962334513E+000 # Exc(1) +: 173.00000 0.000000000000E+000 # Exc(2) +: 173.00000 -7.632385593499E+001 # Etot +: 173.00000 4.176712309345E-009 # Eadded +: 173.00000 -9.999999999590E+000 # Charge [system] +: 173.00000 -9.067985547525E-007 -8.267601939761E-001 1.215036539356E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 173.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 173.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 173.20000 9.178263009833E+000 # Enuc +: 173.20000 -1.230886908144E+002 # Ecore +: 173.20000 4.686153420410E+001 # Ecoul +: 173.20000 -9.274962334512E+000 # Exc(1) +: 173.20000 0.000000000000E+000 # Exc(2) +: 173.20000 -7.632385593498E+001 # Etot +: 173.20000 4.181472945675E-009 # Eadded +: 173.20000 -9.999999999590E+000 # Charge [system] +: 173.20000 -9.067985416543E-007 -8.267601939868E-001 2.983393183593E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 173.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 173.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 173.40000 9.178263009833E+000 # Enuc +: 173.40000 -1.230886908144E+002 # Ecore +: 173.40000 4.686153420411E+001 # Ecoul +: 173.40000 -9.274962334513E+000 # Exc(1) +: 173.40000 0.000000000000E+000 # Exc(2) +: 173.40000 -7.632385593498E+001 # Etot +: 173.40000 4.186205160295E-009 # Eadded +: 173.40000 -9.999999999590E+000 # Charge [system] +: 173.40000 -9.067985306096E-007 -8.267601940013E-001 -6.194314980986E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 173.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 173.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 173.60000 9.178263009833E+000 # Enuc +: 173.60000 -1.230886908144E+002 # Ecore +: 173.60000 4.686153420413E+001 # Ecoul +: 173.60000 -9.274962334514E+000 # Exc(1) +: 173.60000 0.000000000000E+000 # Exc(2) +: 173.60000 -7.632385593497E+001 # Etot +: 173.60000 4.190908953206E-009 # Eadded +: 173.60000 -9.999999999590E+000 # Charge [system] +: 173.60000 -9.067985212668E-007 -8.267601940194E-001 -1.534783603486E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 173.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 173.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 173.80000 9.178263009833E+000 # Enuc +: 173.80000 -1.230886908144E+002 # Ecore +: 173.80000 4.686153420415E+001 # Ecoul +: 173.80000 -9.274962334515E+000 # Exc(1) +: 173.80000 0.000000000000E+000 # Exc(2) +: 173.80000 -7.632385593497E+001 # Etot +: 173.80000 4.195626956971E-009 # Eadded +: 173.80000 -9.999999999589E+000 # Charge [system] +: 173.80000 -9.067985142538E-007 -8.267601940404E-001 -2.444234128243E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 174.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 174.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 174.00000 9.178263009833E+000 # Enuc +: 174.00000 -1.230886908144E+002 # Ecore +: 174.00000 4.686153420417E+001 # Ecoul +: 174.00000 -9.274962334516E+000 # Exc(1) +: 174.00000 0.000000000000E+000 # Exc(2) +: 174.00000 -7.632385593496E+001 # Etot +: 174.00000 4.200373382446E-009 # Eadded +: 174.00000 -9.999999999589E+000 # Charge [system] +: 174.00000 -9.067985095352E-007 -8.267601940651E-001 -3.344322894132E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 174.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 174.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 174.20000 9.178263009833E+000 # Enuc +: 174.20000 -1.230886908145E+002 # Ecore +: 174.20000 4.686153420419E+001 # Ecoul +: 174.20000 -9.274962334519E+000 # Exc(1) +: 174.20000 0.000000000000E+000 # Exc(2) +: 174.20000 -7.632385593496E+001 # Etot +: 174.20000 4.205162440485E-009 # Eadded +: 174.20000 -9.999999999589E+000 # Charge [system] +: 174.20000 -9.067985074145E-007 -8.267601940925E-001 -4.231625579075E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 174.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 174.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 174.40000 9.178263009833E+000 # Enuc +: 174.40000 -1.230886908145E+002 # Ecore +: 174.40000 4.686153420421E+001 # Ecoul +: 174.40000 -9.274962334519E+000 # Exc(1) +: 174.40000 0.000000000000E+000 # Exc(2) +: 174.40000 -7.632385593495E+001 # Etot +: 174.40000 4.209823600831E-009 # Eadded +: 174.40000 -9.999999999589E+000 # Charge [system] +: 174.40000 -9.067985078104E-007 -8.267601941223E-001 -5.102766745836E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 174.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 174.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 174.60000 9.178263009833E+000 # Enuc +: 174.60000 -1.230886908145E+002 # Ecore +: 174.60000 4.686153420425E+001 # Ecoul +: 174.60000 -9.274962334524E+000 # Exc(1) +: 174.60000 0.000000000000E+000 # Exc(2) +: 174.60000 -7.632385593495E+001 # Etot +: 174.60000 4.214484761178E-009 # Eadded +: 174.60000 -9.999999999588E+000 # Charge [system] +: 174.60000 -9.067985113002E-007 -8.267601941552E-001 -5.954432678857E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 174.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 174.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 174.80000 9.178263009833E+000 # Enuc +: 174.80000 -1.230886908145E+002 # Ecore +: 174.80000 4.686153420428E+001 # Ecoul +: 174.80000 -9.274962334525E+000 # Exc(1) +: 174.80000 0.000000000000E+000 # Exc(2) +: 174.80000 -7.632385593495E+001 # Etot +: 174.80000 4.219288030072E-009 # Eadded +: 174.80000 -9.999999999588E+000 # Charge [system] +: 174.80000 -9.067985168744E-007 -8.267601941896E-001 -6.783383989936E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 175.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 175.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 175.00000 9.178263009833E+000 # Enuc +: 175.00000 -1.230886908146E+002 # Ecore +: 175.00000 4.686153420431E+001 # Ecoul +: 175.00000 -9.274962334527E+000 # Exc(1) +: 175.00000 0.000000000000E+000 # Exc(2) +: 175.00000 -7.632385593494E+001 # Etot +: 175.00000 4.224048666401E-009 # Eadded +: 175.00000 -9.999999999588E+000 # Charge [system] +: 175.00000 -9.067985239978E-007 -8.267601942261E-001 -7.586467943706E-007 # Dipole moment [system] +: 175.00000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 175.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 175.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 175.20000 9.178263009833E+000 # Enuc +: 175.20000 -1.230886908146E+002 # Ecore +: 175.20000 4.686153420435E+001 # Ecoul +: 175.20000 -9.274962334533E+000 # Exc(1) +: 175.20000 0.000000000000E+000 # Exc(2) +: 175.20000 -7.632385593494E+001 # Etot +: 175.20000 4.228738248457E-009 # Eadded +: 175.20000 -9.999999999588E+000 # Charge [system] +: 175.20000 -9.067985328702E-007 -8.267601942643E-001 -8.360630436835E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 175.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 175.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 175.40000 9.178263009833E+000 # Enuc +: 175.40000 -1.230886908146E+002 # Ecore +: 175.40000 4.686153420437E+001 # Ecoul +: 175.40000 -9.274962334532E+000 # Exc(1) +: 175.40000 0.000000000000E+000 # Exc(2) +: 175.40000 -7.632385593493E+001 # Etot +: 175.40000 4.233498884787E-009 # Eadded +: 175.40000 -9.999999999587E+000 # Charge [system] +: 175.40000 -9.067985425085E-007 -8.267601943030E-001 -9.102927629090E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 175.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 175.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 175.60000 9.178263009833E+000 # Enuc +: 175.60000 -1.230886908146E+002 # Ecore +: 175.60000 4.686153420441E+001 # Ecoul +: 175.60000 -9.274962334538E+000 # Exc(1) +: 175.60000 0.000000000000E+000 # Exc(2) +: 175.60000 -7.632385593493E+001 # Etot +: 175.60000 4.238231099407E-009 # Eadded +: 175.60000 -9.999999999587E+000 # Charge [system] +: 175.60000 -9.067985526154E-007 -8.267601943433E-001 -9.810537136927E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 175.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 175.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 175.80000 9.178263009833E+000 # Enuc +: 175.80000 -1.230886908147E+002 # Ecore +: 175.80000 4.686153420444E+001 # Ecoul +: 175.80000 -9.274962334539E+000 # Exc(1) +: 175.80000 0.000000000000E+000 # Exc(2) +: 175.80000 -7.632385593492E+001 # Etot +: 175.80000 4.242977524882E-009 # Eadded +: 175.80000 -9.999999999587E+000 # Charge [system] +: 175.80000 -9.067985618854E-007 -8.267601943833E-001 -1.048076874245E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 176.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 176.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 176.00000 9.178263009833E+000 # Enuc +: 176.00000 -1.230886908147E+002 # Ecore +: 176.00000 4.686153420447E+001 # Ecoul +: 176.00000 -9.274962334540E+000 # Exc(1) +: 176.00000 0.000000000000E+000 # Exc(2) +: 176.00000 -7.632385593492E+001 # Etot +: 176.00000 4.247652896083E-009 # Eadded +: 176.00000 -9.999999999587E+000 # Charge [system] +: 176.00000 -9.067985705342E-007 -8.267601944237E-001 -1.111107464457E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 176.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 176.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 176.20000 9.178263009833E+000 # Enuc +: 176.20000 -1.230886908147E+002 # Ecore +: 176.20000 4.686153420450E+001 # Ecoul +: 176.20000 -9.274962334545E+000 # Exc(1) +: 176.20000 0.000000000000E+000 # Exc(2) +: 176.20000 -7.632385593491E+001 # Etot +: 176.20000 4.252427743268E-009 # Eadded +: 176.20000 -9.999999999586E+000 # Charge [system] +: 176.20000 -9.067985773824E-007 -8.267601944641E-001 -1.169905912635E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 176.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 176.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 176.40000 9.178263009833E+000 # Enuc +: 176.40000 -1.230886908147E+002 # Ecore +: 176.40000 4.686153420452E+001 # Ecoul +: 176.40000 -9.274962334543E+000 # Exc(1) +: 176.40000 0.000000000000E+000 # Exc(2) +: 176.40000 -7.632385593491E+001 # Etot +: 176.40000 4.257174168742E-009 # Eadded +: 176.40000 -9.999999999586E+000 # Charge [system] +: 176.40000 -9.067985825408E-007 -8.267601945034E-001 -1.224248767730E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 176.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 176.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 176.60000 9.178263009833E+000 # Enuc +: 176.60000 -1.230886908147E+002 # Ecore +: 176.60000 4.686153420455E+001 # Ecoul +: 176.60000 -9.274962334548E+000 # Exc(1) +: 176.60000 0.000000000000E+000 # Exc(2) +: 176.60000 -7.632385593490E+001 # Etot +: 176.60000 4.261849539944E-009 # Eadded +: 176.60000 -9.999999999586E+000 # Charge [system] +: 176.60000 -9.067985850717E-007 -8.267601945424E-001 -1.273929548866E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 176.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 176.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 176.80000 9.178263009833E+000 # Enuc +: 176.80000 -1.230886908148E+002 # Ecore +: 176.80000 4.686153420457E+001 # Ecoul +: 176.80000 -9.274962334548E+000 # Exc(1) +: 176.80000 0.000000000000E+000 # Exc(2) +: 176.80000 -7.632385593490E+001 # Etot +: 176.80000 4.266567543709E-009 # Eadded +: 176.80000 -9.999999999586E+000 # Charge [system] +: 176.80000 -9.067985844826E-007 -8.267601945799E-001 -1.318759526791E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 177.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 177.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 177.00000 9.178263009833E+000 # Enuc +: 177.00000 -1.230886908148E+002 # Ecore +: 177.00000 4.686153420459E+001 # Ecoul +: 177.00000 -9.274962334549E+000 # Exc(1) +: 177.00000 0.000000000000E+000 # Exc(2) +: 177.00000 -7.632385593489E+001 # Etot +: 177.00000 4.271257125765E-009 # Eadded +: 177.00000 -9.999999999585E+000 # Charge [system] +: 177.00000 -9.067985819186E-007 -8.267601946160E-001 -1.358568444841E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 177.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 177.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 177.20000 9.178263009833E+000 # Enuc +: 177.20000 -1.230886908148E+002 # Ecore +: 177.20000 4.686153420461E+001 # Ecoul +: 177.20000 -9.274962334551E+000 # Exc(1) +: 177.20000 0.000000000000E+000 # Exc(2) +: 177.20000 -7.632385593489E+001 # Etot +: 177.20000 4.275960918676E-009 # Eadded +: 177.20000 -9.999999999585E+000 # Charge [system] +: 177.20000 -9.067985767369E-007 -8.267601946509E-001 -1.393205162736E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 177.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 177.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 177.40000 9.178263009833E+000 # Enuc +: 177.40000 -1.230886908148E+002 # Ecore +: 177.40000 4.686153420462E+001 # Ecoul +: 177.40000 -9.274962334549E+000 # Exc(1) +: 177.40000 0.000000000000E+000 # Exc(2) +: 177.40000 -7.632385593488E+001 # Etot +: 177.40000 4.280664711587E-009 # Eadded +: 177.40000 -9.999999999585E+000 # Charge [system] +: 177.40000 -9.067985683094E-007 -8.267601946834E-001 -1.422538229477E-006 # Dipole moment [system] +: 177.40000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 177.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 177.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 177.60000 9.178263009833E+000 # Enuc +: 177.60000 -1.230886908148E+002 # Ecore +: 177.60000 4.686153420464E+001 # Ecoul +: 177.60000 -9.274962334551E+000 # Exc(1) +: 177.60000 0.000000000000E+000 # Exc(2) +: 177.60000 -7.632385593488E+001 # Etot +: 177.60000 4.285411137062E-009 # Eadded +: 177.60000 -9.999999999585E+000 # Charge [system] +: 177.60000 -9.067985582858E-007 -8.267601947144E-001 -1.446456385737E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 177.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 177.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 177.80000 9.178263009833E+000 # Enuc +: 177.80000 -1.230886908148E+002 # Ecore +: 177.80000 4.686153420464E+001 # Ecoul +: 177.80000 -9.274962334550E+000 # Exc(1) +: 177.80000 0.000000000000E+000 # Exc(2) +: 177.80000 -7.632385593487E+001 # Etot +: 177.80000 4.290157562536E-009 # Eadded +: 177.80000 -9.999999999584E+000 # Charge [system] +: 177.80000 -9.067985469949E-007 -8.267601947432E-001 -1.464868985144E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 178.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 178.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 178.00000 9.178263009833E+000 # Enuc +: 178.00000 -1.230886908148E+002 # Ecore +: 178.00000 4.686153420465E+001 # Ecoul +: 178.00000 -9.274962334550E+000 # Exc(1) +: 178.00000 0.000000000000E+000 # Exc(2) +: 178.00000 -7.632385593487E+001 # Etot +: 178.00000 4.294889777157E-009 # Eadded +: 178.00000 -9.999999999584E+000 # Charge [system] +: 178.00000 -9.067985338205E-007 -8.267601947695E-001 -1.477706335469E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 178.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 178.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 178.20000 9.178263009833E+000 # Enuc +: 178.20000 -1.230886908148E+002 # Ecore +: 178.20000 4.686153420466E+001 # Ecoul +: 178.20000 -9.274962334550E+000 # Exc(1) +: 178.20000 0.000000000000E+000 # Exc(2) +: 178.20000 -7.632385593487E+001 # Etot +: 178.20000 4.299650413486E-009 # Eadded +: 178.20000 -9.999999999584E+000 # Charge [system] +: 178.20000 -9.067985199382E-007 -8.267601947941E-001 -1.484919963898E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 178.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 178.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 178.40000 9.178263009833E+000 # Enuc +: 178.40000 -1.230886908148E+002 # Ecore +: 178.40000 4.686153420466E+001 # Ecoul +: 178.40000 -9.274962334548E+000 # Exc(1) +: 178.40000 0.000000000000E+000 # Exc(2) +: 178.40000 -7.632385593486E+001 # Etot +: 178.40000 4.304325784688E-009 # Eadded +: 178.40000 -9.999999999584E+000 # Charge [system] +: 178.40000 -9.067985064201E-007 -8.267601948158E-001 -1.486482798941E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 178.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 178.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 178.60000 9.178263009833E+000 # Enuc +: 178.60000 -1.230886908148E+002 # Ecore +: 178.60000 4.686153420466E+001 # Ecoul +: 178.60000 -9.274962334548E+000 # Exc(1) +: 178.60000 0.000000000000E+000 # Exc(2) +: 178.60000 -7.632385593486E+001 # Etot +: 178.60000 4.309057999308E-009 # Eadded +: 178.60000 -9.999999999583E+000 # Charge [system] +: 178.60000 -9.067984937463E-007 -8.267601948354E-001 -1.482389273632E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 178.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 178.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 178.80000 9.178263009833E+000 # Enuc +: 178.80000 -1.230886908148E+002 # Ecore +: 178.80000 4.686153420466E+001 # Ecoul +: 178.80000 -9.274962334547E+000 # Exc(1) +: 178.80000 0.000000000000E+000 # Exc(2) +: 178.80000 -7.632385593485E+001 # Etot +: 178.80000 4.313776003073E-009 # Eadded +: 178.80000 -9.999999999583E+000 # Charge [system] +: 178.80000 -9.067984825919E-007 -8.267601948527E-001 -1.472655345133E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 179.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 179.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 179.00000 9.178263009833E+000 # Enuc +: 179.00000 -1.230886908148E+002 # Ecore +: 179.00000 4.686153420466E+001 # Ecoul +: 179.00000 -9.274962334546E+000 # Exc(1) +: 179.00000 0.000000000000E+000 # Exc(2) +: 179.00000 -7.632385593485E+001 # Etot +: 179.00000 4.318550850257E-009 # Eadded +: 179.00000 -9.999999999583E+000 # Charge [system] +: 179.00000 -9.067984727114E-007 -8.267601948672E-001 -1.457318430973E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 179.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 179.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 179.20000 9.178263009833E+000 # Enuc +: 179.20000 -1.230886908148E+002 # Ecore +: 179.20000 4.686153420466E+001 # Ecoul +: 179.20000 -9.274962334545E+000 # Exc(1) +: 179.20000 0.000000000000E+000 # Exc(2) +: 179.20000 -7.632385593484E+001 # Etot +: 179.20000 4.323212010604E-009 # Eadded +: 179.20000 -9.999999999583E+000 # Charge [system] +: 179.20000 -9.067984656331E-007 -8.267601948799E-001 -1.436437267092E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 179.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 179.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 179.40000 9.178263009833E+000 # Enuc +: 179.40000 -1.230886908148E+002 # Ecore +: 179.40000 4.686153420466E+001 # Ecoul +: 179.40000 -9.274962334545E+000 # Exc(1) +: 179.40000 0.000000000000E+000 # Exc(2) +: 179.40000 -7.632385593484E+001 # Etot +: 179.40000 4.327972646934E-009 # Eadded +: 179.40000 -9.999999999582E+000 # Charge [system] +: 179.40000 -9.067984612980E-007 -8.267601948899E-001 -1.410091681579E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 179.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 179.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 179.60000 9.178263009833E+000 # Enuc +: 179.60000 -1.230886908148E+002 # Ecore +: 179.60000 4.686153420465E+001 # Ecoul +: 179.60000 -9.274962334543E+000 # Exc(1) +: 179.60000 0.000000000000E+000 # Exc(2) +: 179.60000 -7.632385593483E+001 # Etot +: 179.60000 4.332576963861E-009 # Eadded +: 179.60000 -9.999999999582E+000 # Charge [system] +: 179.60000 -9.067984605188E-007 -8.267601948975E-001 -1.378382290717E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 179.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 179.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 179.80000 9.178263009833E+000 # Enuc +: 179.80000 -1.230886908148E+002 # Ecore +: 179.80000 4.686153420466E+001 # Ecoul +: 179.80000 -9.274962334544E+000 # Exc(1) +: 179.80000 0.000000000000E+000 # Exc(2) +: 179.80000 -7.632385593483E+001 # Etot +: 179.80000 4.337366021900E-009 # Eadded +: 179.80000 -9.999999999582E+000 # Charge [system] +: 179.80000 -9.067984629308E-007 -8.267601949032E-001 -1.341430112345E-006 # Dipole moment [system] +: 179.80000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 180.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 180.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 180.00000 9.178263009833E+000 # Enuc +: 180.00000 -1.230886908148E+002 # Ecore +: 180.00000 4.686153420465E+001 # Ecoul +: 180.00000 -9.274962334542E+000 # Exc(1) +: 180.00000 0.000000000000E+000 # Exc(2) +: 180.00000 -7.632385593482E+001 # Etot +: 180.00000 4.342055603956E-009 # Eadded +: 180.00000 -9.999999999582E+000 # Charge [system] +: 180.00000 -9.067984684341E-007 -8.267601949061E-001 -1.299376106516E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 180.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 180.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 180.20000 9.178263009833E+000 # Enuc +: 180.20000 -1.230886908148E+002 # Ecore +: 180.20000 4.686153420465E+001 # Ecoul +: 180.20000 -9.274962334541E+000 # Exc(1) +: 180.20000 0.000000000000E+000 # Exc(2) +: 180.20000 -7.632385593482E+001 # Etot +: 180.20000 4.346830451141E-009 # Eadded +: 180.20000 -9.999999999582E+000 # Charge [system] +: 180.20000 -9.067984768289E-007 -8.267601949071E-001 -1.252380637919E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 180.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 180.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 180.40000 9.178263009833E+000 # Enuc +: 180.40000 -1.230886908148E+002 # Ecore +: 180.40000 4.686153420465E+001 # Ecoul +: 180.40000 -9.274962334542E+000 # Exc(1) +: 180.40000 0.000000000000E+000 # Exc(2) +: 180.40000 -7.632385593481E+001 # Etot +: 180.40000 4.351463189778E-009 # Eadded +: 180.40000 -9.999999999581E+000 # Charge [system] +: 180.40000 -9.067984880878E-007 -8.267601949059E-001 -1.200622861638E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 180.60000 ### Estimated time remaining: 15 second(s) ### +: 180.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 180.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 180.60000 9.178263009833E+000 # Enuc +: 180.60000 -1.230886908147E+002 # Ecore +: 180.60000 4.686153420464E+001 # Ecoul +: 180.60000 -9.274962334539E+000 # Exc(1) +: 180.60000 0.000000000000E+000 # Exc(2) +: 180.60000 -7.632385593481E+001 # Etot +: 180.60000 4.356238036962E-009 # Eadded +: 180.60000 -9.999999999581E+000 # Charge [system] +: 180.60000 -9.067985020379E-007 -8.267601949021E-001 -1.144300043147E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 180.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 180.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 180.80000 9.178263009833E+000 # Enuc +: 180.80000 -1.230886908147E+002 # Ecore +: 180.80000 4.686153420464E+001 # Ecoul +: 180.80000 -9.274962334541E+000 # Exc(1) +: 180.80000 0.000000000000E+000 # Exc(2) +: 180.80000 -7.632385593480E+001 # Etot +: 180.80000 4.360941829873E-009 # Eadded +: 180.80000 -9.999999999581E+000 # Charge [system] +: 180.80000 -9.067985173885E-007 -8.267601948968E-001 -1.083626804846E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 181.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 181.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 181.00000 9.178263009833E+000 # Enuc +: 181.00000 -1.230886908147E+002 # Ecore +: 181.00000 4.686153420463E+001 # Ecoul +: 181.00000 -9.274962334539E+000 # Exc(1) +: 181.00000 0.000000000000E+000 # Exc(2) +: 181.00000 -7.632385593480E+001 # Etot +: 181.00000 4.365588779365E-009 # Eadded +: 181.00000 -9.999999999581E+000 # Charge [system] +: 181.00000 -9.067985338404E-007 -8.267601948887E-001 -1.018834308026E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 181.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 181.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 181.20000 9.178263009833E+000 # Enuc +: 181.20000 -1.230886908147E+002 # Ecore +: 181.20000 4.686153420463E+001 # Ecoul +: 181.20000 -9.274962334537E+000 # Exc(1) +: 181.20000 0.000000000000E+000 # Exc(2) +: 181.20000 -7.632385593479E+001 # Etot +: 181.20000 4.370320993985E-009 # Eadded +: 181.20000 -9.999999999580E+000 # Charge [system] +: 181.20000 -9.067985510496E-007 -8.267601948788E-001 -9.501693734257E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 181.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 181.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 181.40000 9.178263009833E+000 # Enuc +: 181.40000 -1.230886908147E+002 # Ecore +: 181.40000 4.686153420463E+001 # Ecoul +: 181.40000 -9.274962334539E+000 # Exc(1) +: 181.40000 0.000000000000E+000 # Exc(2) +: 181.40000 -7.632385593479E+001 # Etot +: 181.40000 4.374996365186E-009 # Eadded +: 181.40000 -9.999999999580E+000 # Charge [system] +: 181.40000 -9.067985680303E-007 -8.267601948670E-001 -8.778935405129E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 181.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 181.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 181.60000 9.178263009833E+000 # Enuc +: 181.60000 -1.230886908147E+002 # Ecore +: 181.60000 4.686153420461E+001 # Ecoul +: 181.60000 -9.274962334535E+000 # Exc(1) +: 181.60000 0.000000000000E+000 # Exc(2) +: 181.60000 -7.632385593479E+001 # Etot +: 181.60000 4.379685947242E-009 # Eadded +: 181.60000 -9.999999999580E+000 # Charge [system] +: 181.60000 -9.067985840105E-007 -8.267601948525E-001 -8.022820707978E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 181.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 181.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 181.80000 9.178263009833E+000 # Enuc +: 181.80000 -1.230886908147E+002 # Ecore +: 181.80000 4.686153420461E+001 # Ecoul +: 181.80000 -9.274962334537E+000 # Exc(1) +: 181.80000 0.000000000000E+000 # Exc(2) +: 181.80000 -7.632385593478E+001 # Etot +: 181.80000 4.384460794427E-009 # Eadded +: 181.80000 -9.999999999580E+000 # Charge [system] +: 181.80000 -9.067985980435E-007 -8.267601948367E-001 -7.236228991047E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 182.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 182.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 182.00000 9.178263009833E+000 # Enuc +: 182.00000 -1.230886908147E+002 # Ecore +: 182.00000 4.686153420459E+001 # Ecoul +: 182.00000 -9.274962334534E+000 # Exc(1) +: 182.00000 0.000000000000E+000 # Exc(2) +: 182.00000 -7.632385593478E+001 # Etot +: 182.00000 4.389107743918E-009 # Eadded +: 182.00000 -9.999999999579E+000 # Charge [system] +: 182.00000 -9.067986103940E-007 -8.267601948184E-001 -6.422155384832E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 182.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 182.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 182.20000 9.178263009833E+000 # Enuc +: 182.20000 -1.230886908146E+002 # Ecore +: 182.20000 4.686153420458E+001 # Ecoul +: 182.20000 -9.274962334532E+000 # Exc(1) +: 182.20000 0.000000000000E+000 # Exc(2) +: 182.20000 -7.632385593477E+001 # Etot +: 182.20000 4.393811536829E-009 # Eadded +: 182.20000 -9.999999999579E+000 # Charge [system] +: 182.20000 -9.067986196341E-007 -8.267601947981E-001 -5.583699392675E-007 # Dipole moment [system] +: 182.20000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 182.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 182.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 182.40000 9.178263009833E+000 # Enuc +: 182.40000 -1.230886908146E+002 # Ecore +: 182.40000 4.686153420457E+001 # Ecoul +: 182.40000 -9.274962334533E+000 # Exc(1) +: 182.40000 0.000000000000E+000 # Exc(2) +: 182.40000 -7.632385593477E+001 # Etot +: 182.40000 4.398557962304E-009 # Eadded +: 182.40000 -9.999999999579E+000 # Charge [system] +: 182.40000 -9.067986257281E-007 -8.267601947764E-001 -4.724053083602E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 182.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 182.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 182.60000 9.178263009833E+000 # Enuc +: 182.60000 -1.230886908146E+002 # Ecore +: 182.60000 4.686153420454E+001 # Ecoul +: 182.60000 -9.274962334528E+000 # Exc(1) +: 182.60000 0.000000000000E+000 # Exc(2) +: 182.60000 -7.632385593476E+001 # Etot +: 182.60000 4.403261755215E-009 # Eadded +: 182.60000 -9.999999999579E+000 # Charge [system] +: 182.60000 -9.067986288384E-007 -8.267601947523E-001 -3.846488948004E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 182.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 182.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 182.80000 9.178263009833E+000 # Enuc +: 182.80000 -1.230886908146E+002 # Ecore +: 182.80000 4.686153420453E+001 # Ecoul +: 182.80000 -9.274962334529E+000 # Exc(1) +: 182.80000 0.000000000000E+000 # Exc(2) +: 182.80000 -7.632385593476E+001 # Etot +: 182.80000 4.407993969835E-009 # Eadded +: 182.80000 -9.999999999578E+000 # Charge [system] +: 182.80000 -9.067986287748E-007 -8.267601947270E-001 -2.954347430255E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 183.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 183.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 183.00000 9.178263009833E+000 # Enuc +: 183.00000 -1.230886908146E+002 # Ecore +: 183.00000 4.686153420451E+001 # Ecoul +: 183.00000 -9.274962334526E+000 # Exc(1) +: 183.00000 0.000000000000E+000 # Exc(2) +: 183.00000 -7.632385593475E+001 # Etot +: 183.00000 4.412655130182E-009 # Eadded +: 183.00000 -9.999999999578E+000 # Charge [system] +: 183.00000 -9.067986258864E-007 -8.267601946998E-001 -2.051024219862E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 183.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 183.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 183.20000 9.178263009833E+000 # Enuc +: 183.20000 -1.230886908145E+002 # Ecore +: 183.20000 4.686153420448E+001 # Ecoul +: 183.20000 -9.274962334523E+000 # Exc(1) +: 183.20000 0.000000000000E+000 # Exc(2) +: 183.20000 -7.632385593475E+001 # Etot +: 183.20000 4.417401555656E-009 # Eadded +: 183.20000 -9.999999999578E+000 # Charge [system] +: 183.20000 -9.067986203394E-007 -8.267601946710E-001 -1.139957330339E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 183.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 183.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 183.40000 9.178263009833E+000 # Enuc +: 183.40000 -1.230886908145E+002 # Ecore +: 183.40000 4.686153420446E+001 # Ecoul +: 183.40000 -9.274962334522E+000 # Exc(1) +: 183.40000 0.000000000000E+000 # Exc(2) +: 183.40000 -7.632385593474E+001 # Etot +: 183.40000 4.422162191986E-009 # Eadded +: 183.40000 -9.999999999578E+000 # Charge [system] +: 183.40000 -9.067986120071E-007 -8.267601946413E-001 -2.246140042155E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 183.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 183.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 183.60000 9.178263009833E+000 # Enuc +: 183.60000 -1.230886908145E+002 # Ecore +: 183.60000 4.686153420443E+001 # Ecoul +: 183.60000 -9.274962334518E+000 # Exc(1) +: 183.60000 0.000000000000E+000 # Exc(2) +: 183.60000 -7.632385593474E+001 # Etot +: 183.60000 4.426894406606E-009 # Eadded +: 183.60000 -9.999999999577E+000 # Charge [system] +: 183.60000 -9.067986019041E-007 -8.267601946099E-001 6.915224691094E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 183.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 183.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 183.80000 9.178263009833E+000 # Enuc +: 183.80000 -1.230886908145E+002 # Ecore +: 183.80000 4.686153420441E+001 # Ecoul +: 183.80000 -9.274962334516E+000 # Exc(1) +: 183.80000 0.000000000000E+000 # Exc(2) +: 183.80000 -7.632385593473E+001 # Etot +: 183.80000 4.431626621226E-009 # Eadded +: 183.80000 -9.999999999577E+000 # Charge [system] +: 183.80000 -9.067985910195E-007 -8.267601945778E-001 1.604966024938E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 184.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 184.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 184.00000 9.178263009833E+000 # Enuc +: 184.00000 -1.230886908144E+002 # Ecore +: 184.00000 4.686153420438E+001 # Ecoul +: 184.00000 -9.274962334513E+000 # Exc(1) +: 184.00000 0.000000000000E+000 # Exc(2) +: 184.00000 -7.632385593473E+001 # Etot +: 184.00000 4.436358835846E-009 # Eadded +: 184.00000 -9.999999999577E+000 # Charge [system] +: 184.00000 -9.067985792678E-007 -8.267601945449E-001 2.512241079963E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 184.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 184.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 184.20000 9.178263009833E+000 # Enuc +: 184.20000 -1.230886908144E+002 # Ecore +: 184.20000 4.686153420435E+001 # Ecoul +: 184.20000 -9.274962334510E+000 # Exc(1) +: 184.20000 0.000000000000E+000 # Exc(2) +: 184.20000 -7.632385593472E+001 # Etot +: 184.20000 4.441062628757E-009 # Eadded +: 184.20000 -9.999999999577E+000 # Charge [system] +: 184.20000 -9.067985670424E-007 -8.267601945110E-001 3.409895748606E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 184.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 184.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 184.40000 9.178263009833E+000 # Enuc +: 184.40000 -1.230886908144E+002 # Ecore +: 184.40000 4.686153420433E+001 # Ecoul +: 184.40000 -9.274962334507E+000 # Exc(1) +: 184.40000 0.000000000000E+000 # Exc(2) +: 184.40000 -7.632385593472E+001 # Etot +: 184.40000 4.445851686796E-009 # Eadded +: 184.40000 -9.999999999576E+000 # Charge [system] +: 184.40000 -9.067985557268E-007 -8.267601944772E-001 4.294514985014E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 184.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 184.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 184.60000 9.178263009833E+000 # Enuc +: 184.60000 -1.230886908143E+002 # Ecore +: 184.60000 4.686153420430E+001 # Ecoul +: 184.60000 -9.274962334505E+000 # Exc(1) +: 184.60000 0.000000000000E+000 # Exc(2) +: 184.60000 -7.632385593471E+001 # Etot +: 184.60000 4.450484425433E-009 # Eadded +: 184.60000 -9.999999999576E+000 # Charge [system] +: 184.60000 -9.067985462905E-007 -8.267601944428E-001 5.162733580211E-007 # Dipole moment [system] +: 184.60000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 184.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 184.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 184.80000 9.178263009833E+000 # Enuc +: 184.80000 -1.230886908143E+002 # Ecore +: 184.80000 4.686153420427E+001 # Ecoul +: 184.80000 -9.274962334501E+000 # Exc(1) +: 184.80000 0.000000000000E+000 # Exc(2) +: 184.80000 -7.632385593471E+001 # Etot +: 184.80000 4.455202429199E-009 # Eadded +: 184.80000 -9.999999999576E+000 # Charge [system] +: 184.80000 -9.067985381069E-007 -8.267601944084E-001 6.011248960153E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 185.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 185.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 185.00000 9.178263009833E+000 # Enuc +: 185.00000 -1.230886908143E+002 # Ecore +: 185.00000 4.686153420424E+001 # Ecoul +: 185.00000 -9.274962334499E+000 # Exc(1) +: 185.00000 0.000000000000E+000 # Exc(2) +: 185.00000 -7.632385593470E+001 # Etot +: 185.00000 4.459948854674E-009 # Eadded +: 185.00000 -9.999999999576E+000 # Charge [system] +: 185.00000 -9.067985317933E-007 -8.267601943746E-001 6.836833734566E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 185.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 185.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 185.20000 9.178263009833E+000 # Enuc +: 185.20000 -1.230886908143E+002 # Ecore +: 185.20000 4.686153420422E+001 # Ecoul +: 185.20000 -9.274962334496E+000 # Exc(1) +: 185.20000 0.000000000000E+000 # Exc(2) +: 185.20000 -7.632385593470E+001 # Etot +: 185.20000 4.464610015020E-009 # Eadded +: 185.20000 -9.999999999575E+000 # Charge [system] +: 185.20000 -9.067985282281E-007 -8.267601943408E-001 7.636347990800E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 185.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 185.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 185.40000 9.178263009833E+000 # Enuc +: 185.40000 -1.230886908142E+002 # Ecore +: 185.40000 4.686153420419E+001 # Ecoul +: 185.40000 -9.274962334493E+000 # Exc(1) +: 185.40000 0.000000000000E+000 # Exc(2) +: 185.40000 -7.632385593470E+001 # Etot +: 185.40000 4.469370651350E-009 # Eadded +: 185.40000 -9.999999999575E+000 # Charge [system] +: 185.40000 -9.067985277370E-007 -8.267601943080E-001 8.406751232515E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 185.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 185.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 185.60000 9.178263009833E+000 # Enuc +: 185.60000 -1.230886908142E+002 # Ecore +: 185.60000 4.686153420417E+001 # Ecoul +: 185.60000 -9.274962334493E+000 # Exc(1) +: 185.60000 0.000000000000E+000 # Exc(2) +: 185.60000 -7.632385593469E+001 # Etot +: 185.60000 4.474074444261E-009 # Eadded +: 185.60000 -9.999999999575E+000 # Charge [system] +: 185.60000 -9.067985296360E-007 -8.267601942760E-001 9.145113929365E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 185.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 185.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 185.80000 9.178263009833E+000 # Enuc +: 185.80000 -1.230886908142E+002 # Ecore +: 185.80000 4.686153420414E+001 # Ecoul +: 185.80000 -9.274962334488E+000 # Exc(1) +: 185.80000 0.000000000000E+000 # Exc(2) +: 185.80000 -7.632385593469E+001 # Etot +: 185.80000 4.478792448026E-009 # Eadded +: 185.80000 -9.999999999575E+000 # Charge [system] +: 185.80000 -9.067985336350E-007 -8.267601942448E-001 9.848628673458E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 186.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 186.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 186.00000 9.178263009833E+000 # Enuc +: 186.00000 -1.230886908142E+002 # Ecore +: 186.00000 4.686153420413E+001 # Ecoul +: 186.00000 -9.274962334488E+000 # Exc(1) +: 186.00000 0.000000000000E+000 # Exc(2) +: 186.00000 -7.632385593468E+001 # Etot +: 186.00000 4.483453608373E-009 # Eadded +: 186.00000 -9.999999999574E+000 # Charge [system] +: 186.00000 -9.067985405269E-007 -8.267601942154E-001 1.051462084985E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 186.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 186.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 186.20000 9.178263009833E+000 # Enuc +: 186.20000 -1.230886908141E+002 # Ecore +: 186.20000 4.686153420411E+001 # Ecoul +: 186.20000 -9.274962334485E+000 # Exc(1) +: 186.20000 0.000000000000E+000 # Exc(2) +: 186.20000 -7.632385593468E+001 # Etot +: 186.20000 4.488242666412E-009 # Eadded +: 186.20000 -9.999999999574E+000 # Charge [system] +: 186.20000 -9.067985492187E-007 -8.267601941870E-001 1.114055879446E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 186.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 186.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 186.40000 9.178263009833E+000 # Enuc +: 186.40000 -1.230886908141E+002 # Ecore +: 186.40000 4.686153420408E+001 # Ecoul +: 186.40000 -9.274962334482E+000 # Exc(1) +: 186.40000 0.000000000000E+000 # Exc(2) +: 186.40000 -7.632385593467E+001 # Etot +: 186.40000 4.493003302741E-009 # Eadded +: 186.40000 -9.999999999574E+000 # Charge [system] +: 186.40000 -9.067985590813E-007 -8.267601941604E-001 1.172406342561E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 186.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 186.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 186.60000 9.178263009833E+000 # Enuc +: 186.60000 -1.230886908141E+002 # Ecore +: 186.60000 4.686153420408E+001 # Ecoul +: 186.60000 -9.274962334483E+000 # Exc(1) +: 186.60000 0.000000000000E+000 # Exc(2) +: 186.60000 -7.632385593467E+001 # Etot +: 186.60000 4.497749728216E-009 # Eadded +: 186.60000 -9.999999999574E+000 # Charge [system] +: 186.60000 -9.067985702705E-007 -8.267601941358E-001 1.226291728808E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 186.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 186.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 186.80000 9.178263009833E+000 # Enuc +: 186.80000 -1.230886908141E+002 # Ecore +: 186.80000 4.686153420405E+001 # Ecoul +: 186.80000 -9.274962334478E+000 # Exc(1) +: 186.80000 0.000000000000E+000 # Exc(2) +: 186.80000 -7.632385593466E+001 # Etot +: 186.80000 4.502496153691E-009 # Eadded +: 186.80000 -9.999999999573E+000 # Charge [system] +: 186.80000 -9.067985810335E-007 -8.267601941126E-001 1.275507297399E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 187.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 187.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 187.00000 9.178263009833E+000 # Enuc +: 187.00000 -1.230886908141E+002 # Ecore +: 187.00000 4.686153420404E+001 # Ecoul +: 187.00000 -9.274962334480E+000 # Exc(1) +: 187.00000 0.000000000000E+000 # Exc(2) +: 187.00000 -7.632385593466E+001 # Etot +: 187.00000 4.507214157456E-009 # Eadded +: 187.00000 -9.999999999573E+000 # Charge [system] +: 187.00000 -9.067985920091E-007 -8.267601940922E-001 1.319866091219E-006 # Dipole moment [system] +: 187.00000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 187.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 187.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 187.20000 9.178263009833E+000 # Enuc +: 187.20000 -1.230886908140E+002 # Ecore +: 187.20000 4.686153420403E+001 # Ecoul +: 187.20000 -9.274962334477E+000 # Exc(1) +: 187.20000 0.000000000000E+000 # Exc(2) +: 187.20000 -7.632385593465E+001 # Etot +: 187.20000 4.511889528658E-009 # Eadded +: 187.20000 -9.999999999573E+000 # Charge [system] +: 187.20000 -9.067986009162E-007 -8.267601940735E-001 1.359199645665E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 187.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 187.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 187.40000 9.178263009833E+000 # Enuc +: 187.40000 -1.230886908140E+002 # Ecore +: 187.40000 4.686153420401E+001 # Ecoul +: 187.40000 -9.274962334475E+000 # Exc(1) +: 187.40000 0.000000000000E+000 # Exc(2) +: 187.40000 -7.632385593465E+001 # Etot +: 187.40000 4.516678586697E-009 # Eadded +: 187.40000 -9.999999999573E+000 # Charge [system] +: 187.40000 -9.067986090396E-007 -8.267601940572E-001 1.393358629080E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 187.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 187.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 187.60000 9.178263009833E+000 # Enuc +: 187.60000 -1.230886908140E+002 # Ecore +: 187.60000 4.686153420401E+001 # Ecoul +: 187.60000 -9.274962334476E+000 # Exc(1) +: 187.60000 0.000000000000E+000 # Exc(2) +: 187.60000 -7.632385593464E+001 # Etot +: 187.60000 4.521382379608E-009 # Eadded +: 187.60000 -9.999999999572E+000 # Charge [system] +: 187.60000 -9.067986148010E-007 -8.267601940437E-001 1.422213410748E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 187.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 187.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 187.80000 9.178263009833E+000 # Enuc +: 187.80000 -1.230886908140E+002 # Ecore +: 187.80000 4.686153420399E+001 # Ecoul +: 187.80000 -9.274962334472E+000 # Exc(1) +: 187.80000 0.000000000000E+000 # Exc(2) +: 187.80000 -7.632385593464E+001 # Etot +: 187.80000 4.526114594228E-009 # Eadded +: 187.80000 -9.999999999572E+000 # Charge [system] +: 187.80000 -9.067986172671E-007 -8.267601940321E-001 1.445654551055E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 188.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 188.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 188.00000 9.178263009833E+000 # Enuc +: 188.00000 -1.230886908140E+002 # Ecore +: 188.00000 4.686153420399E+001 # Ecoul +: 188.00000 -9.274962334474E+000 # Exc(1) +: 188.00000 0.000000000000E+000 # Exc(2) +: 188.00000 -7.632385593463E+001 # Etot +: 188.00000 4.530861019703E-009 # Eadded +: 188.00000 -9.999999999572E+000 # Charge [system] +: 188.00000 -9.067986178339E-007 -8.267601940237E-001 1.463593216735E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 188.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 188.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 188.20000 9.178263009833E+000 # Enuc +: 188.20000 -1.230886908140E+002 # Ecore +: 188.20000 4.686153420398E+001 # Ecoul +: 188.20000 -9.274962334471E+000 # Exc(1) +: 188.20000 0.000000000000E+000 # Exc(2) +: 188.20000 -7.632385593463E+001 # Etot +: 188.20000 4.535536390904E-009 # Eadded +: 188.20000 -9.999999999572E+000 # Charge [system] +: 188.20000 -9.067986148358E-007 -8.267601940177E-001 1.475961519200E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 188.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 188.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 188.40000 9.178263009833E+000 # Enuc +: 188.40000 -1.230886908140E+002 # Ecore +: 188.40000 4.686153420397E+001 # Ecoul +: 188.40000 -9.274962334469E+000 # Exc(1) +: 188.40000 0.000000000000E+000 # Exc(2) +: 188.40000 -7.632385593462E+001 # Etot +: 188.40000 4.540368081507E-009 # Eadded +: 188.40000 -9.999999999571E+000 # Charge [system] +: 188.40000 -9.067986083148E-007 -8.267601940143E-001 1.482712770243E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 188.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 188.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 188.60000 9.178263009833E+000 # Enuc +: 188.60000 -1.230886908140E+002 # Ecore +: 188.60000 4.686153420397E+001 # Ecoul +: 188.60000 -9.274962334470E+000 # Exc(1) +: 188.60000 0.000000000000E+000 # Exc(2) +: 188.60000 -7.632385593462E+001 # Etot +: 188.60000 4.545043452708E-009 # Eadded +: 188.60000 -9.999999999571E+000 # Charge [system] +: 188.60000 -9.067985992513E-007 -8.267601940142E-001 1.483821658224E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 188.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 188.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 188.80000 9.178263009833E+000 # Enuc +: 188.80000 -1.230886908139E+002 # Ecore +: 188.80000 4.686153420396E+001 # Ecoul +: 188.80000 -9.274962334467E+000 # Exc(1) +: 188.80000 0.000000000000E+000 # Exc(2) +: 188.80000 -7.632385593461E+001 # Etot +: 188.80000 4.549789878183E-009 # Eadded +: 188.80000 -9.999999999571E+000 # Charge [system] +: 188.80000 -9.067985867717E-007 -8.267601940164E-001 1.479284342722E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 189.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 189.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 189.00000 9.178263009833E+000 # Enuc +: 189.00000 -1.230886908139E+002 # Ecore +: 189.00000 4.686153420396E+001 # Ecoul +: 189.00000 -9.274962334468E+000 # Exc(1) +: 189.00000 0.000000000000E+000 # Exc(2) +: 189.00000 -7.632385593461E+001 # Etot +: 189.00000 4.554536303658E-009 # Eadded +: 189.00000 -9.999999999571E+000 # Charge [system] +: 189.00000 -9.067985723585E-007 -8.267601940219E-001 1.469118467914E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 189.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 189.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 189.20000 9.178263009833E+000 # Enuc +: 189.20000 -1.230886908139E+002 # Ecore +: 189.20000 4.686153420396E+001 # Ecoul +: 189.20000 -9.274962334466E+000 # Exc(1) +: 189.20000 0.000000000000E+000 # Exc(2) +: 189.20000 -7.632385593461E+001 # Etot +: 189.20000 4.559296939988E-009 # Eadded +: 189.20000 -9.999999999570E+000 # Charge [system] +: 189.20000 -9.067985564007E-007 -8.267601940302E-001 1.453363095683E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 189.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 189.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 189.40000 9.178263009833E+000 # Enuc +: 189.40000 -1.230886908139E+002 # Ecore +: 189.40000 4.686153420396E+001 # Ecoul +: 189.40000 -9.274962334465E+000 # Exc(1) +: 189.40000 0.000000000000E+000 # Exc(2) +: 189.40000 -7.632385593460E+001 # Etot +: 189.40000 4.564100208881E-009 # Eadded +: 189.40000 -9.999999999570E+000 # Charge [system] +: 189.40000 -9.067985392837E-007 -8.267601940412E-001 1.432078552001E-006 # Dipole moment [system] +: 189.40000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 189.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 189.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 189.60000 9.178263009833E+000 # Enuc +: 189.60000 -1.230886908139E+002 # Ecore +: 189.60000 4.686153420396E+001 # Ecoul +: 189.60000 -9.274962334465E+000 # Exc(1) +: 189.60000 0.000000000000E+000 # Exc(2) +: 189.60000 -7.632385593460E+001 # Etot +: 189.60000 4.568875056066E-009 # Eadded +: 189.60000 -9.999999999570E+000 # Charge [system] +: 189.60000 -9.067985214547E-007 -8.267601940556E-001 1.405346198591E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 189.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 189.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 189.80000 9.178263009833E+000 # Enuc +: 189.80000 -1.230886908139E+002 # Ecore +: 189.80000 4.686153420396E+001 # Ecoul +: 189.80000 -9.274962334464E+000 # Exc(1) +: 189.80000 0.000000000000E+000 # Exc(2) +: 189.80000 -7.632385593459E+001 # Etot +: 189.80000 4.573607270686E-009 # Eadded +: 189.80000 -9.999999999570E+000 # Charge [system] +: 189.80000 -9.067985040273E-007 -8.267601940725E-001 1.373268123285E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 190.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 190.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 190.00000 9.178263009833E+000 # Enuc +: 190.00000 -1.230886908139E+002 # Ecore +: 190.00000 4.686153420397E+001 # Ecoul +: 190.00000 -9.274962334464E+000 # Exc(1) +: 190.00000 0.000000000000E+000 # Exc(2) +: 190.00000 -7.632385593459E+001 # Etot +: 190.00000 4.578311063597E-009 # Eadded +: 190.00000 -9.999999999569E+000 # Charge [system] +: 190.00000 -9.067984883722E-007 -8.267601940924E-001 1.335966745882E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 190.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 190.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 190.20000 9.178263009833E+000 # Enuc +: 190.20000 -1.230886908139E+002 # Ecore +: 190.20000 4.686153420398E+001 # Ecoul +: 190.20000 -9.274962334465E+000 # Exc(1) +: 190.20000 0.000000000000E+000 # Exc(2) +: 190.20000 -7.632385593458E+001 # Etot +: 190.20000 4.583114332490E-009 # Eadded +: 190.20000 -9.999999999569E+000 # Charge [system] +: 190.20000 -9.067984742607E-007 -8.267601941153E-001 1.293584353282E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 190.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 190.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 190.40000 9.178263009833E+000 # Enuc +: 190.40000 -1.230886908139E+002 # Ecore +: 190.40000 4.686153420399E+001 # Ecoul +: 190.40000 -9.274962334464E+000 # Exc(1) +: 190.40000 0.000000000000E+000 # Exc(2) +: 190.40000 -7.632385593458E+001 # Etot +: 190.40000 4.587818125401E-009 # Eadded +: 190.40000 -9.999999999569E+000 # Charge [system] +: 190.40000 -9.067984627785E-007 -8.267601941405E-001 1.246282558023E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 190.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 190.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 190.60000 9.178263009833E+000 # Enuc +: 190.60000 -1.230886908139E+002 # Ecore +: 190.60000 4.686153420400E+001 # Ecoul +: 190.60000 -9.274962334465E+000 # Exc(1) +: 190.60000 0.000000000000E+000 # Exc(2) +: 190.60000 -7.632385593457E+001 # Etot +: 190.60000 4.592649816004E-009 # Eadded +: 190.60000 -9.999999999569E+000 # Charge [system] +: 190.60000 -9.067984537755E-007 -8.267601941688E-001 1.194241679484E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 190.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 190.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 190.80000 9.178263009833E+000 # Enuc +: 190.80000 -1.230886908140E+002 # Ecore +: 190.80000 4.686153420402E+001 # Ecoul +: 190.80000 -9.274962334467E+000 # Exc(1) +: 190.80000 0.000000000000E+000 # Exc(2) +: 190.80000 -7.632385593457E+001 # Etot +: 190.80000 4.597325187206E-009 # Eadded +: 190.80000 -9.999999999568E+000 # Charge [system] +: 190.80000 -9.067984480149E-007 -8.267601941993E-001 1.137660058953E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 191.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 191.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 191.00000 9.178263009833E+000 # Enuc +: 191.00000 -1.230886908140E+002 # Ecore +: 191.00000 4.686153420404E+001 # Ecoul +: 191.00000 -9.274962334466E+000 # Exc(1) +: 191.00000 0.000000000000E+000 # Exc(2) +: 191.00000 -7.632385593456E+001 # Etot +: 191.00000 4.602043190971E-009 # Eadded +: 191.00000 -9.999999999568E+000 # Charge [system] +: 191.00000 -9.067984454078E-007 -8.267601942320E-001 1.076753302487E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 191.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 191.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 191.20000 9.178263009833E+000 # Enuc +: 191.20000 -1.230886908140E+002 # Ecore +: 191.20000 4.686153420407E+001 # Ecoul +: 191.20000 -9.274962334469E+000 # Exc(1) +: 191.20000 0.000000000000E+000 # Exc(2) +: 191.20000 -7.632385593456E+001 # Etot +: 191.20000 4.606775405591E-009 # Eadded +: 191.20000 -9.999999999568E+000 # Charge [system] +: 191.20000 -9.067984467027E-007 -8.267601942673E-001 1.011753457447E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 191.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 191.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 191.40000 9.178263009833E+000 # Enuc +: 191.40000 -1.230886908140E+002 # Ecore +: 191.40000 4.686153420409E+001 # Ecoul +: 191.40000 -9.274962334470E+000 # Exc(1) +: 191.40000 0.000000000000E+000 # Exc(2) +: 191.40000 -7.632385593455E+001 # Etot +: 191.40000 4.611521831066E-009 # Eadded +: 191.40000 -9.999999999568E+000 # Charge [system] +: 191.40000 -9.067984514425E-007 -8.267601943040E-001 9.429081319871E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 191.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 191.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 191.60000 9.178263009833E+000 # Enuc +: 191.60000 -1.230886908140E+002 # Ecore +: 191.60000 4.686153420412E+001 # Ecoul +: 191.60000 -9.274962334471E+000 # Exc(1) +: 191.60000 0.000000000000E+000 # Exc(2) +: 191.60000 -7.632385593455E+001 # Etot +: 191.60000 4.616268256541E-009 # Eadded +: 191.60000 -9.999999999567E+000 # Charge [system] +: 191.60000 -9.067984591223E-007 -8.267601943427E-001 8.704795500856E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 191.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 191.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 191.80000 9.178263009833E+000 # Enuc +: 191.80000 -1.230886908141E+002 # Ecore +: 191.80000 4.686153420415E+001 # Ecoul +: 191.80000 -9.274962334476E+000 # Exc(1) +: 191.80000 0.000000000000E+000 # Exc(2) +: 191.80000 -7.632385593454E+001 # Etot +: 191.80000 4.620986260306E-009 # Eadded +: 191.80000 -9.999999999567E+000 # Charge [system] +: 191.80000 -9.067984699367E-007 -8.267601943828E-001 7.947435525888E-007 # Dipole moment [system] +: 191.80000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 192.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 192.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 192.00000 9.178263009833E+000 # Enuc +: 192.00000 -1.230886908141E+002 # Ecore +: 192.00000 4.686153420418E+001 # Ecoul +: 192.00000 -9.274962334475E+000 # Exc(1) +: 192.00000 0.000000000000E+000 # Exc(2) +: 192.00000 -7.632385593454E+001 # Etot +: 192.00000 4.625704264072E-009 # Eadded +: 192.00000 -9.999999999567E+000 # Charge [system] +: 192.00000 -9.067984822424E-007 -8.267601944236E-001 7.159885472060E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 192.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 192.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 192.20000 9.178263009833E+000 # Enuc +: 192.20000 -1.230886908141E+002 # Ecore +: 192.20000 4.686153420422E+001 # Ecoul +: 192.20000 -9.274962334481E+000 # Exc(1) +: 192.20000 0.000000000000E+000 # Exc(2) +: 192.20000 -7.632385593453E+001 # Etot +: 192.20000 4.630450689547E-009 # Eadded +: 192.20000 -9.999999999567E+000 # Charge [system] +: 192.20000 -9.067984976214E-007 -8.267601944658E-001 6.345144090727E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 192.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 192.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 192.40000 9.178263009833E+000 # Enuc +: 192.40000 -1.230886908141E+002 # Ecore +: 192.40000 4.686153420425E+001 # Ecoul +: 192.40000 -9.274962334482E+000 # Exc(1) +: 192.40000 0.000000000000E+000 # Exc(2) +: 192.40000 -7.632385593453E+001 # Etot +: 192.40000 4.635225536731E-009 # Eadded +: 192.40000 -9.999999999566E+000 # Charge [system] +: 192.40000 -9.067985132206E-007 -8.267601945080E-001 5.506313404922E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 192.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 192.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 192.60000 9.178263009833E+000 # Enuc +: 192.60000 -1.230886908142E+002 # Ecore +: 192.60000 4.686153420428E+001 # Ecoul +: 192.60000 -9.274962334484E+000 # Exc(1) +: 192.60000 0.000000000000E+000 # Exc(2) +: 192.60000 -7.632385593452E+001 # Etot +: 192.60000 4.639900907932E-009 # Eadded +: 192.60000 -9.999999999566E+000 # Charge [system] +: 192.60000 -9.067985291733E-007 -8.267601945504E-001 4.646586888715E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 192.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 192.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 192.80000 9.178263009833E+000 # Enuc +: 192.80000 -1.230886908142E+002 # Ecore +: 192.80000 4.686153420432E+001 # Ecoul +: 192.80000 -9.274962334490E+000 # Exc(1) +: 192.80000 0.000000000000E+000 # Exc(2) +: 192.80000 -7.632385593452E+001 # Etot +: 192.80000 4.644661544262E-009 # Eadded +: 192.80000 -9.999999999566E+000 # Charge [system] +: 192.80000 -9.067985452227E-007 -8.267601945928E-001 3.769237316942E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + mat_is_same: || A - B || = 9.1156466896951969E-008 +rt_tddft_checkpoint: F not Hermitian vs tolerance 1.00E-08 + mat_is_same: || A - B || = 8.8004469765490534E-008 +rt_tddft_checkpoint: F' not Hermitian vs tolerance 1.00E-08 +: 193.00000 ### WARNING: CHECKS FAILED ### +: 193.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 193.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 193.00000 9.178263009833E+000 # Enuc +: 193.00000 -1.230886908142E+002 # Ecore +: 193.00000 4.686153420434E+001 # Ecoul +: 193.00000 -9.274962334489E+000 # Exc(1) +: 193.00000 0.000000000000E+000 # Exc(2) +: 193.00000 -7.632385593452E+001 # Etot +: 193.00000 4.649351126318E-009 # Eadded +: 193.00000 -9.999999999566E+000 # Charge [system] +: 193.00000 -9.067985600247E-007 -8.267601946340E-001 2.877604300948E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 193.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 193.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 193.20000 9.178263009833E+000 # Enuc +: 193.20000 -1.230886908142E+002 # Ecore +: 193.20000 4.686153420439E+001 # Ecoul +: 193.20000 -9.274962334495E+000 # Exc(1) +: 193.20000 0.000000000000E+000 # Exc(2) +: 193.20000 -7.632385593451E+001 # Etot +: 193.20000 4.654125973502E-009 # Eadded +: 193.20000 -9.999999999565E+000 # Charge [system] +: 193.20000 -9.067985730554E-007 -8.267601946749E-001 1.975081718388E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 193.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 193.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 193.40000 9.178263009833E+000 # Enuc +: 193.40000 -1.230886908143E+002 # Ecore +: 193.40000 4.686153420441E+001 # Ecoul +: 193.40000 -9.274962334495E+000 # Exc(1) +: 193.40000 0.000000000000E+000 # Exc(2) +: 193.40000 -7.632385593451E+001 # Etot +: 193.40000 4.658744501285E-009 # Eadded +: 193.40000 -9.999999999565E+000 # Charge [system] +: 193.40000 -9.067985841386E-007 -8.267601947140E-001 1.065104168041E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 193.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 193.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 193.60000 9.178263009833E+000 # Enuc +: 193.60000 -1.230886908143E+002 # Ecore +: 193.60000 4.686153420444E+001 # Ecoul +: 193.60000 -9.274962334497E+000 # Exc(1) +: 193.60000 0.000000000000E+000 # Exc(2) +: 193.60000 -7.632385593450E+001 # Etot +: 193.60000 4.663505137614E-009 # Eadded +: 193.60000 -9.999999999565E+000 # Charge [system] +: 193.60000 -9.067985922758E-007 -8.267601947514E-001 1.511349772628E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 193.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 193.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 193.80000 9.178263009833E+000 # Enuc +: 193.80000 -1.230886908143E+002 # Ecore +: 193.80000 4.686153420447E+001 # Ecoul +: 193.80000 -9.274962334501E+000 # Exc(1) +: 193.80000 0.000000000000E+000 # Exc(2) +: 193.80000 -7.632385593450E+001 # Etot +: 193.80000 4.668237352234E-009 # Eadded +: 193.80000 -9.999999999565E+000 # Charge [system] +: 193.80000 -9.067985973915E-007 -8.267601947873E-001 -7.633478379301E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 194.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 194.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 194.00000 9.178263009833E+000 # Enuc +: 194.00000 -1.230886908143E+002 # Ecore +: 194.00000 4.686153420449E+001 # Ecoul +: 194.00000 -9.274962334500E+000 # Exc(1) +: 194.00000 0.000000000000E+000 # Exc(2) +: 194.00000 -7.632385593449E+001 # Etot +: 194.00000 4.672912723436E-009 # Eadded +: 194.00000 -9.999999999564E+000 # Charge [system] +: 194.00000 -9.067985992915E-007 -8.267601948201E-001 -1.674864524686E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 194.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 194.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 194.20000 9.178263009833E+000 # Enuc +: 194.20000 -1.230886908143E+002 # Ecore +: 194.20000 4.686153420451E+001 # Ecoul +: 194.20000 -9.274962334504E+000 # Exc(1) +: 194.20000 0.000000000000E+000 # Exc(2) +: 194.20000 -7.632385593449E+001 # Etot +: 194.20000 4.677630727201E-009 # Eadded +: 194.20000 -9.999999999564E+000 # Charge [system] +: 194.20000 -9.067985980170E-007 -8.267601948509E-001 -2.579946867155E-007 # Dipole moment [system] +: 194.20000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 194.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 194.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 194.40000 9.178263009833E+000 # Enuc +: 194.40000 -1.230886908143E+002 # Ecore +: 194.40000 4.686153420453E+001 # Ecoul +: 194.40000 -9.274962334504E+000 # Exc(1) +: 194.40000 0.000000000000E+000 # Exc(2) +: 194.40000 -7.632385593448E+001 # Etot +: 194.40000 4.682391363531E-009 # Eadded +: 194.40000 -9.999999999564E+000 # Charge [system] +: 194.40000 -9.067985944449E-007 -8.267601948786E-001 -3.475151348253E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 194.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 194.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 194.60000 9.178263009833E+000 # Enuc +: 194.60000 -1.230886908143E+002 # Ecore +: 194.60000 4.686153420454E+001 # Ecoul +: 194.60000 -9.274962334504E+000 # Exc(1) +: 194.60000 0.000000000000E+000 # Exc(2) +: 194.60000 -7.632385593448E+001 # Etot +: 194.60000 4.687194632425E-009 # Eadded +: 194.60000 -9.999999999564E+000 # Charge [system] +: 194.60000 -9.067985884240E-007 -8.267601949029E-001 -4.357072258462E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 194.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 194.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 194.80000 9.178263009833E+000 # Enuc +: 194.80000 -1.230886908144E+002 # Ecore +: 194.80000 4.686153420455E+001 # Ecoul +: 194.80000 -9.274962334506E+000 # Exc(1) +: 194.80000 0.000000000000E+000 # Exc(2) +: 194.80000 -7.632385593447E+001 # Etot +: 194.80000 4.691898425335E-009 # Eadded +: 194.80000 -9.999999999564E+000 # Charge [system] +: 194.80000 -9.067985809223E-007 -8.267601949245E-001 -5.222354676853E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 195.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 195.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 195.00000 9.178263009833E+000 # Enuc +: 195.00000 -1.230886908144E+002 # Ecore +: 195.00000 4.686153420455E+001 # Ecoul +: 195.00000 -9.274962334504E+000 # Exc(1) +: 195.00000 0.000000000000E+000 # Exc(2) +: 195.00000 -7.632385593447E+001 # Etot +: 195.00000 4.696616429101E-009 # Eadded +: 195.00000 -9.999999999563E+000 # Charge [system] +: 195.00000 -9.067985713218E-007 -8.267601949420E-001 -6.067707209525E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 195.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 195.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 195.20000 9.178263009833E+000 # Enuc +: 195.20000 -1.230886908144E+002 # Ecore +: 195.20000 4.686153420456E+001 # Ecoul +: 195.20000 -9.274962334505E+000 # Exc(1) +: 195.20000 0.000000000000E+000 # Exc(2) +: 195.20000 -7.632385593446E+001 # Etot +: 195.20000 4.701405487140E-009 # Eadded +: 195.20000 -9.999999999563E+000 # Charge [system] +: 195.20000 -9.067985612076E-007 -8.267601949563E-001 -6.889914520514E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 195.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 195.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 195.40000 9.178263009833E+000 # Enuc +: 195.40000 -1.230886908143E+002 # Ecore +: 195.40000 4.686153420456E+001 # Ecoul +: 195.40000 -9.274962334504E+000 # Exc(1) +: 195.40000 0.000000000000E+000 # Exc(2) +: 195.40000 -7.632385593446E+001 # Etot +: 195.40000 4.706066647486E-009 # Eadded +: 195.40000 -9.999999999563E+000 # Charge [system] +: 195.40000 -9.067985509678E-007 -8.267601949671E-001 -7.685849567276E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 195.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 195.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 195.60000 9.178263009833E+000 # Enuc +: 195.60000 -1.230886908143E+002 # Ecore +: 195.60000 4.686153420455E+001 # Ecoul +: 195.60000 -9.274962334502E+000 # Exc(1) +: 195.60000 0.000000000000E+000 # Exc(2) +: 195.60000 -7.632385593445E+001 # Etot +: 195.60000 4.710827283816E-009 # Eadded +: 195.60000 -9.999999999563E+000 # Charge [system] +: 195.60000 -9.067985410014E-007 -8.267601949737E-001 -8.452485483037E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 195.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 195.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 195.80000 9.178263009833E+000 # Enuc +: 195.80000 -1.230886908143E+002 # Ecore +: 195.80000 4.686153420454E+001 # Ecoul +: 195.80000 -9.274962334501E+000 # Exc(1) +: 195.80000 0.000000000000E+000 # Exc(2) +: 195.80000 -7.632385593445E+001 # Etot +: 195.80000 4.715573709291E-009 # Eadded +: 195.80000 -9.999999999562E+000 # Charge [system] +: 195.80000 -9.067985321803E-007 -8.267601949772E-001 -9.186907088114E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 196.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 196.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 196.00000 9.178263009833E+000 # Enuc +: 196.00000 -1.230886908143E+002 # Ecore +: 196.00000 4.686153420454E+001 # Ecoul +: 196.00000 -9.274962334500E+000 # Exc(1) +: 196.00000 0.000000000000E+000 # Exc(2) +: 196.00000 -7.632385593444E+001 # Etot +: 196.00000 4.720334345620E-009 # Eadded +: 196.00000 -9.999999999562E+000 # Charge [system] +: 196.00000 -9.067985258829E-007 -8.267601949767E-001 -9.886321972730E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 196.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 196.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 196.20000 9.178263009833E+000 # Enuc +: 196.20000 -1.230886908143E+002 # Ecore +: 196.20000 4.686153420452E+001 # Ecoul +: 196.20000 -9.274962334497E+000 # Exc(1) +: 196.20000 0.000000000000E+000 # Exc(2) +: 196.20000 -7.632385593444E+001 # Etot +: 196.20000 4.725009716822E-009 # Eadded +: 196.20000 -9.999999999562E+000 # Charge [system] +: 196.20000 -9.067985211227E-007 -8.267601949726E-001 -1.054807113308E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 196.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 196.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 196.40000 9.178263009833E+000 # Enuc +: 196.40000 -1.230886908143E+002 # Ecore +: 196.40000 4.686153420451E+001 # Ecoul +: 196.40000 -9.274962334496E+000 # Exc(1) +: 196.40000 0.000000000000E+000 # Exc(2) +: 196.40000 -7.632385593444E+001 # Etot +: 196.40000 4.729727720587E-009 # Eadded +: 196.40000 -9.999999999562E+000 # Charge [system] +: 196.40000 -9.067985191174E-007 -8.267601949654E-001 -1.116963906023E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 196.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 196.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 196.60000 9.178263009833E+000 # Enuc +: 196.60000 -1.230886908143E+002 # Ecore +: 196.60000 4.686153420449E+001 # Ecoul +: 196.60000 -9.274962334493E+000 # Exc(1) +: 196.60000 0.000000000000E+000 # Exc(2) +: 196.60000 -7.632385593443E+001 # Etot +: 196.60000 4.734474146062E-009 # Eadded +: 196.60000 -9.999999999561E+000 # Charge [system] +: 196.60000 -9.067985199969E-007 -8.267601949544E-001 -1.174866331134E-006 # Dipole moment [system] +: 196.60000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 196.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 196.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 196.80000 9.178263009833E+000 # Enuc +: 196.80000 -1.230886908142E+002 # Ecore +: 196.80000 4.686153420447E+001 # Ecoul +: 196.80000 -9.274962334490E+000 # Exc(1) +: 196.80000 0.000000000000E+000 # Exc(2) +: 196.80000 -7.632385593443E+001 # Etot +: 196.80000 4.739177938973E-009 # Eadded +: 196.80000 -9.999999999561E+000 # Charge [system] +: 196.80000 -9.067985238606E-007 -8.267601949405E-001 -1.228294349349E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 197.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 197.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 197.00000 9.178263009833E+000 # Enuc +: 197.00000 -1.230886908142E+002 # Ecore +: 197.00000 4.686153420445E+001 # Ecoul +: 197.00000 -9.274962334490E+000 # Exc(1) +: 197.00000 0.000000000000E+000 # Exc(2) +: 197.00000 -7.632385593442E+001 # Etot +: 197.00000 4.743895942738E-009 # Eadded +: 197.00000 -9.999999999561E+000 # Charge [system] +: 197.00000 -9.067985307896E-007 -8.267601949236E-001 -1.277044960797E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 197.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 197.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 197.20000 9.178263009833E+000 # Enuc +: 197.20000 -1.230886908142E+002 # Ecore +: 197.20000 4.686153420442E+001 # Ecoul +: 197.20000 -9.274962334484E+000 # Exc(1) +: 197.20000 0.000000000000E+000 # Exc(2) +: 197.20000 -7.632385593442E+001 # Etot +: 197.20000 4.748642368213E-009 # Eadded +: 197.20000 -9.999999999561E+000 # Charge [system] +: 197.20000 -9.067985393291E-007 -8.267601949034E-001 -1.320932977420E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 197.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 197.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 197.40000 9.178263009833E+000 # Enuc +: 197.40000 -1.230886908142E+002 # Ecore +: 197.40000 4.686153420441E+001 # Ecoul +: 197.40000 -9.274962334485E+000 # Exc(1) +: 197.40000 0.000000000000E+000 # Exc(2) +: 197.40000 -7.632385593441E+001 # Etot +: 197.40000 4.753317739414E-009 # Eadded +: 197.40000 -9.999999999560E+000 # Charge [system] +: 197.40000 -9.067985512803E-007 -8.267601948812E-001 -1.359791725561E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 197.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 197.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 197.60000 9.178263009833E+000 # Enuc +: 197.60000 -1.230886908141E+002 # Ecore +: 197.60000 4.686153420438E+001 # Ecoul +: 197.60000 -9.274962334481E+000 # Exc(1) +: 197.60000 0.000000000000E+000 # Exc(2) +: 197.60000 -7.632385593441E+001 # Etot +: 197.60000 4.758049954035E-009 # Eadded +: 197.60000 -9.999999999560E+000 # Charge [system] +: 197.60000 -9.067985640496E-007 -8.267601948561E-001 -1.393473682448E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 197.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 197.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 197.80000 9.178263009833E+000 # Enuc +: 197.80000 -1.230886908141E+002 # Ecore +: 197.80000 4.686153420436E+001 # Ecoul +: 197.80000 -9.274962334477E+000 # Exc(1) +: 197.80000 0.000000000000E+000 # Exc(2) +: 197.80000 -7.632385593440E+001 # Etot +: 197.80000 4.762739536091E-009 # Eadded +: 197.80000 -9.999999999560E+000 # Charge [system] +: 197.80000 -9.067985781701E-007 -8.267601948289E-001 -1.421851031721E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 198.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 198.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 198.00000 9.178263009833E+000 # Enuc +: 198.00000 -1.230886908141E+002 # Ecore +: 198.00000 4.686153420434E+001 # Ecoul +: 198.00000 -9.274962334478E+000 # Exc(1) +: 198.00000 0.000000000000E+000 # Exc(2) +: 198.00000 -7.632385593440E+001 # Etot +: 198.00000 4.767414907292E-009 # Eadded +: 198.00000 -9.999999999560E+000 # Charge [system] +: 198.00000 -9.067985929593E-007 -8.267601948001E-001 -1.444816149625E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 198.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 198.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 198.20000 9.178263009833E+000 # Enuc +: 198.20000 -1.230886908141E+002 # Ecore +: 198.20000 4.686153420431E+001 # Ecoul +: 198.20000 -9.274962334471E+000 # Exc(1) +: 198.20000 0.000000000000E+000 # Exc(2) +: 198.20000 -7.632385593439E+001 # Etot +: 198.20000 4.772104489348E-009 # Eadded +: 198.20000 -9.999999999559E+000 # Charge [system] +: 198.20000 -9.067986070490E-007 -8.267601947688E-001 -1.462282015746E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 198.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 198.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 198.40000 9.178263009833E+000 # Enuc +: 198.40000 -1.230886908140E+002 # Ecore +: 198.40000 4.686153420429E+001 # Ecoul +: 198.40000 -9.274962334472E+000 # Exc(1) +: 198.40000 0.000000000000E+000 # Exc(2) +: 198.40000 -7.632385593439E+001 # Etot +: 198.40000 4.776865125677E-009 # Eadded +: 198.40000 -9.999999999559E+000 # Charge [system] +: 198.40000 -9.067986208491E-007 -8.267601947368E-001 -1.474182539798E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 198.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 198.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 198.60000 9.178263009833E+000 # Enuc +: 198.60000 -1.230886908140E+002 # Ecore +: 198.60000 4.686153420426E+001 # Ecoul +: 198.60000 -9.274962334468E+000 # Exc(1) +: 198.60000 0.000000000000E+000 # Exc(2) +: 198.60000 -7.632385593438E+001 # Etot +: 198.60000 4.781611551152E-009 # Eadded +: 198.60000 -9.999999999559E+000 # Charge [system] +: 198.60000 -9.067986323947E-007 -8.267601947030E-001 -1.480472813866E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 198.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 198.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 198.80000 9.178263009833E+000 # Enuc +: 198.80000 -1.230886908140E+002 # Ecore +: 198.80000 4.686153420424E+001 # Ecoul +: 198.80000 -9.274962334465E+000 # Exc(1) +: 198.80000 0.000000000000E+000 # Exc(2) +: 198.80000 -7.632385593438E+001 # Etot +: 198.80000 4.786286922354E-009 # Eadded +: 198.80000 -9.999999999559E+000 # Charge [system] +: 198.80000 -9.067986420603E-007 -8.267601946682E-001 -1.481129279023E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 199.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 199.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 199.00000 9.178263009833E+000 # Enuc +: 199.00000 -1.230886908140E+002 # Ecore +: 199.00000 4.686153420422E+001 # Ecoul +: 199.00000 -9.274962334465E+000 # Exc(1) +: 199.00000 0.000000000000E+000 # Exc(2) +: 199.00000 -7.632385593437E+001 # Etot +: 199.00000 4.791132823811E-009 # Eadded +: 199.00000 -9.999999999558E+000 # Charge [system] +: 199.00000 -9.067986488036E-007 -8.267601946329E-001 -1.476149814802E-006 # Dipole moment [system] +: 199.00000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 199.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 199.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 199.20000 9.178263009833E+000 # Enuc +: 199.20000 -1.230886908139E+002 # Ecore +: 199.20000 4.686153420418E+001 # Ecoul +: 199.20000 -9.274962334460E+000 # Exc(1) +: 199.20000 0.000000000000E+000 # Exc(2) +: 199.20000 -7.632385593437E+001 # Etot +: 199.20000 4.795793984158E-009 # Eadded +: 199.20000 -9.999999999558E+000 # Charge [system] +: 199.20000 -9.067986515195E-007 -8.267601945963E-001 -1.465553748993E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 199.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 199.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 199.40000 9.178263009833E+000 # Enuc +: 199.40000 -1.230886908139E+002 # Ecore +: 199.40000 4.686153420417E+001 # Ecoul +: 199.40000 -9.274962334460E+000 # Exc(1) +: 199.40000 0.000000000000E+000 # Exc(2) +: 199.40000 -7.632385593436E+001 # Etot +: 199.40000 4.800554620488E-009 # Eadded +: 199.40000 -9.999999999558E+000 # Charge [system] +: 199.40000 -9.067986521535E-007 -8.267601945600E-001 -1.449381778823E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 199.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 199.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 199.60000 9.178263009833E+000 # Enuc +: 199.60000 -1.230886908139E+002 # Ecore +: 199.60000 4.686153420414E+001 # Ecoul +: 199.60000 -9.274962334456E+000 # Exc(1) +: 199.60000 0.000000000000E+000 # Exc(2) +: 199.60000 -7.632385593436E+001 # Etot +: 199.60000 4.805329467672E-009 # Eadded +: 199.60000 -9.999999999558E+000 # Charge [system] +: 199.60000 -9.067986487780E-007 -8.267601945232E-001 -1.427695814600E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 199.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 199.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 199.80000 9.178263009833E+000 # Enuc +: 199.80000 -1.230886908138E+002 # Ecore +: 199.80000 4.686153420411E+001 # Ecoul +: 199.80000 -9.274962334453E+000 # Exc(1) +: 199.80000 0.000000000000E+000 # Exc(2) +: 199.80000 -7.632385593435E+001 # Etot +: 199.80000 4.810061682292E-009 # Eadded +: 199.80000 -9.999999999557E+000 # Charge [system] +: 199.80000 -9.067986413974E-007 -8.267601944863E-001 -1.400578745443E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 200.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 200.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 200.00000 9.178263009833E+000 # Enuc +: 200.00000 -1.230886908138E+002 # Ecore +: 200.00000 4.686153420409E+001 # Ecoul +: 200.00000 -9.274962334453E+000 # Exc(1) +: 200.00000 0.000000000000E+000 # Exc(2) +: 200.00000 -7.632385593435E+001 # Etot +: 200.00000 4.814722842639E-009 # Eadded +: 200.00000 -9.999999999557E+000 # Charge [system] +: 200.00000 -9.067986312333E-007 -8.267601944501E-001 -1.368134120328E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 200.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 200.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 200.20000 9.178263009833E+000 # Enuc +: 200.20000 -1.230886908138E+002 # Ecore +: 200.20000 4.686153420406E+001 # Ecoul +: 200.20000 -9.274962334448E+000 # Exc(1) +: 200.20000 0.000000000000E+000 # Exc(2) +: 200.20000 -7.632385593435E+001 # Etot +: 200.20000 4.819455057259E-009 # Eadded +: 200.20000 -9.999999999557E+000 # Charge [system] +: 200.20000 -9.067986182091E-007 -8.267601944138E-001 -1.330485752853E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 200.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 200.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 200.40000 9.178263009833E+000 # Enuc +: 200.40000 -1.230886908138E+002 # Ecore +: 200.40000 4.686153420404E+001 # Ecoul +: 200.40000 -9.274962334447E+000 # Exc(1) +: 200.40000 0.000000000000E+000 # Exc(2) +: 200.40000 -7.632385593434E+001 # Etot +: 200.40000 4.824258326153E-009 # Eadded +: 200.40000 -9.999999999557E+000 # Charge [system] +: 200.40000 -9.067986024454E-007 -8.267601943786E-001 -1.287777249541E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 200.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 200.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 200.60000 9.178263009833E+000 # Enuc +: 200.60000 -1.230886908137E+002 # Ecore +: 200.60000 4.686153420401E+001 # Ecoul +: 200.60000 -9.274962334444E+000 # Exc(1) +: 200.60000 0.000000000000E+000 # Exc(2) +: 200.60000 -7.632385593434E+001 # Etot +: 200.60000 4.828990540773E-009 # Eadded +: 200.60000 -9.999999999556E+000 # Charge [system] +: 200.60000 -9.067985845165E-007 -8.267601943442E-001 -1.240171462122E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 200.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 200.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 200.80000 9.178263009833E+000 # Enuc +: 200.80000 -1.230886908137E+002 # Ecore +: 200.80000 4.686153420398E+001 # Ecoul +: 200.80000 -9.274962334441E+000 # Exc(1) +: 200.80000 0.000000000000E+000 # Exc(2) +: 200.80000 -7.632385593433E+001 # Etot +: 200.80000 4.833793809667E-009 # Eadded +: 200.80000 -9.999999999556E+000 # Charge [system] +: 200.80000 -9.067985656232E-007 -8.267601943104E-001 -1.187849865879E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 201.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 201.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 201.00000 9.178263009833E+000 # Enuc +: 201.00000 -1.230886908137E+002 # Ecore +: 201.00000 4.686153420396E+001 # Ecoul +: 201.00000 -9.274962334439E+000 # Exc(1) +: 201.00000 0.000000000000E+000 # Exc(2) +: 201.00000 -7.632385593433E+001 # Etot +: 201.00000 4.838511813432E-009 # Eadded +: 201.00000 -9.999999999556E+000 # Charge [system] +: 201.00000 -9.067985465357E-007 -8.267601942785E-001 -1.131011867912E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 201.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 201.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 201.20000 9.178263009833E+000 # Enuc +: 201.20000 -1.230886908137E+002 # Ecore +: 201.20000 4.686153420394E+001 # Ecoul +: 201.20000 -9.274962334437E+000 # Exc(1) +: 201.20000 0.000000000000E+000 # Exc(2) +: 201.20000 -7.632385593432E+001 # Etot +: 201.20000 4.843229817197E-009 # Eadded +: 201.20000 -9.999999999556E+000 # Charge [system] +: 201.20000 -9.067985277315E-007 -8.267601942476E-001 -1.069874048256E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 201.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 201.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 201.40000 9.178263009833E+000 # Enuc +: 201.40000 -1.230886908136E+002 # Ecore +: 201.40000 4.686153420391E+001 # Ecoul +: 201.40000 -9.274962334434E+000 # Exc(1) +: 201.40000 0.000000000000E+000 # Exc(2) +: 201.40000 -7.632385593432E+001 # Etot +: 201.40000 4.848018875236E-009 # Eadded +: 201.40000 -9.999999999555E+000 # Charge [system] +: 201.40000 -9.067985102795E-007 -8.267601942184E-001 -1.004669332765E-006 # Dipole moment [system] +: 201.40000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 201.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 201.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 201.60000 9.178263009833E+000 # Enuc +: 201.60000 -1.230886908136E+002 # Ecore +: 201.60000 4.686153420389E+001 # Ecoul +: 201.60000 -9.274962334432E+000 # Exc(1) +: 201.60000 0.000000000000E+000 # Exc(2) +: 201.60000 -7.632385593431E+001 # Etot +: 201.60000 4.852779511566E-009 # Eadded +: 201.60000 -9.999999999555E+000 # Charge [system] +: 201.60000 -9.067984943365E-007 -8.267601941912E-001 -9.356461065349E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 201.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 201.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 201.80000 9.178263009833E+000 # Enuc +: 201.80000 -1.230886908136E+002 # Ecore +: 201.80000 4.686153420387E+001 # Ecoul +: 201.80000 -9.274962334429E+000 # Exc(1) +: 201.80000 0.000000000000E+000 # Exc(2) +: 201.80000 -7.632385593431E+001 # Etot +: 201.80000 4.857454882767E-009 # Eadded +: 201.80000 -9.999999999555E+000 # Charge [system] +: 201.80000 -9.067984809706E-007 -8.267601941656E-001 -8.630672686489E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 202.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 202.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 202.00000 9.178263009833E+000 # Enuc +: 202.00000 -1.230886908136E+002 # Ecore +: 202.00000 4.686153420385E+001 # Ecoul +: 202.00000 -9.274962334427E+000 # Exc(1) +: 202.00000 0.000000000000E+000 # Exc(2) +: 202.00000 -7.632385593430E+001 # Etot +: 202.00000 4.862144464823E-009 # Eadded +: 202.00000 -9.999999999555E+000 # Charge [system] +: 202.00000 -9.067984702424E-007 -8.267601941424E-001 -7.872092300703E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 202.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 202.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 202.20000 9.178263009833E+000 # Enuc +: 202.20000 -1.230886908135E+002 # Ecore +: 202.20000 4.686153420384E+001 # Ecoul +: 202.20000 -9.274962334427E+000 # Exc(1) +: 202.20000 0.000000000000E+000 # Exc(2) +: 202.20000 -7.632385593430E+001 # Etot +: 202.20000 4.866834046879E-009 # Eadded +: 202.20000 -9.999999999554E+000 # Charge [system] +: 202.20000 -9.067984631609E-007 -8.267601941214E-001 -7.083608605192E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 202.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 202.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 202.40000 9.178263009833E+000 # Enuc +: 202.40000 -1.230886908135E+002 # Ecore +: 202.40000 4.686153420382E+001 # Ecoul +: 202.40000 -9.274962334423E+000 # Exc(1) +: 202.40000 0.000000000000E+000 # Exc(2) +: 202.40000 -7.632385593429E+001 # Etot +: 202.40000 4.871566261500E-009 # Eadded +: 202.40000 -9.999999999554E+000 # Charge [system] +: 202.40000 -9.067984594633E-007 -8.267601941024E-001 -6.268223885841E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 202.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 202.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 202.60000 9.178263009833E+000 # Enuc +: 202.60000 -1.230886908135E+002 # Ecore +: 202.60000 4.686153420381E+001 # Ecoul +: 202.60000 -9.274962334423E+000 # Exc(1) +: 202.60000 0.000000000000E+000 # Exc(2) +: 202.60000 -7.632385593429E+001 # Etot +: 202.60000 4.876298476120E-009 # Eadded +: 202.60000 -9.999999999554E+000 # Charge [system] +: 202.60000 -9.067984590783E-007 -8.267601940865E-001 -5.429042597433E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 202.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 202.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 202.80000 9.178263009833E+000 # Enuc +: 202.80000 -1.230886908135E+002 # Ecore +: 202.80000 4.686153420380E+001 # Ecoul +: 202.80000 -9.274962334421E+000 # Exc(1) +: 202.80000 0.000000000000E+000 # Exc(2) +: 202.80000 -7.632385593428E+001 # Etot +: 202.80000 4.881016479885E-009 # Eadded +: 202.80000 -9.999999999554E+000 # Charge [system] +: 202.80000 -9.067984623021E-007 -8.267601940726E-001 -4.569259530186E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 203.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 203.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 203.00000 9.178263009833E+000 # Enuc +: 203.00000 -1.230886908135E+002 # Ecore +: 203.00000 4.686153420378E+001 # Ecoul +: 203.00000 -9.274962334419E+000 # Exc(1) +: 203.00000 0.000000000000E+000 # Exc(2) +: 203.00000 -7.632385593428E+001 # Etot +: 203.00000 4.885720272796E-009 # Eadded +: 203.00000 -9.999999999553E+000 # Charge [system] +: 203.00000 -9.067984685475E-007 -8.267601940615E-001 -3.692147650921E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 203.20000 ### Estimated time remaining: 10 second(s) ### +: 203.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 203.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 203.20000 9.178263009833E+000 # Enuc +: 203.20000 -1.230886908135E+002 # Ecore +: 203.20000 4.686153420379E+001 # Ecoul +: 203.20000 -9.274962334421E+000 # Exc(1) +: 203.20000 0.000000000000E+000 # Exc(2) +: 203.20000 -7.632385593427E+001 # Etot +: 203.20000 4.890395643997E-009 # Eadded +: 203.20000 -9.999999999553E+000 # Charge [system] +: 203.20000 -9.067984775965E-007 -8.267601940533E-001 -2.801045649600E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 203.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 203.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 203.40000 9.178263009833E+000 # Enuc +: 203.40000 -1.230886908135E+002 # Ecore +: 203.40000 4.686153420377E+001 # Ecoul +: 203.40000 -9.274962334417E+000 # Exc(1) +: 203.40000 0.000000000000E+000 # Exc(2) +: 203.40000 -7.632385593427E+001 # Etot +: 203.40000 4.895113647763E-009 # Eadded +: 203.40000 -9.999999999553E+000 # Charge [system] +: 203.40000 -9.067984886484E-007 -8.267601940472E-001 -1.899345219459E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 203.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 203.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 203.60000 9.178263009833E+000 # Enuc +: 203.60000 -1.230886908135E+002 # Ecore +: 203.60000 4.686153420378E+001 # Ecoul +: 203.60000 -9.274962334420E+000 # Exc(1) +: 203.60000 0.000000000000E+000 # Exc(2) +: 203.60000 -7.632385593426E+001 # Etot +: 203.60000 4.899817440673E-009 # Eadded +: 203.60000 -9.999999999553E+000 # Charge [system] +: 203.60000 -9.067985011700E-007 -8.267601940446E-001 -9.904781582328E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 203.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 203.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 203.80000 9.178263009833E+000 # Enuc +: 203.80000 -1.230886908135E+002 # Ecore +: 203.80000 4.686153420378E+001 # Ecoul +: 203.80000 -9.274962334418E+000 # Exc(1) +: 203.80000 0.000000000000E+000 # Exc(2) +: 203.80000 -7.632385593426E+001 # Etot +: 203.80000 4.904549655294E-009 # Eadded +: 203.80000 -9.999999999552E+000 # Charge [system] +: 203.80000 -9.067985150541E-007 -8.267601940440E-001 -7.790330012714E-009 # Dipole moment [system] +: 203.80000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 204.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 204.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 204.00000 9.178263009833E+000 # Enuc +: 204.00000 -1.230886908134E+002 # Ecore +: 204.00000 4.686153420378E+001 # Ecoul +: 204.00000 -9.274962334417E+000 # Exc(1) +: 204.00000 0.000000000000E+000 # Exc(2) +: 204.00000 -7.632385593426E+001 # Etot +: 204.00000 4.909253448204E-009 # Eadded +: 204.00000 -9.999999999552E+000 # Charge [system] +: 204.00000 -9.067985287465E-007 -8.267601940463E-001 8.349066446857E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 204.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 204.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 204.20000 9.178263009833E+000 # Enuc +: 204.20000 -1.230886908135E+002 # Ecore +: 204.20000 4.686153420379E+001 # Ecoul +: 204.20000 -9.274962334420E+000 # Exc(1) +: 204.20000 0.000000000000E+000 # Exc(2) +: 204.20000 -7.632385593425E+001 # Etot +: 204.20000 4.913957241115E-009 # Eadded +: 204.20000 -9.999999999552E+000 # Charge [system] +: 204.20000 -9.067985417081E-007 -8.267601940515E-001 1.744478297609E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 204.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 204.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 204.40000 9.178263009833E+000 # Enuc +: 204.40000 -1.230886908134E+002 # Ecore +: 204.40000 4.686153420379E+001 # Ecoul +: 204.40000 -9.274962334417E+000 # Exc(1) +: 204.40000 0.000000000000E+000 # Exc(2) +: 204.40000 -7.632385593425E+001 # Etot +: 204.40000 4.918675244880E-009 # Eadded +: 204.40000 -9.999999999552E+000 # Charge [system] +: 204.40000 -9.067985528911E-007 -8.267601940585E-001 2.647350845119E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 204.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 204.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 204.60000 9.178263009833E+000 # Enuc +: 204.60000 -1.230886908135E+002 # Ecore +: 204.60000 4.686153420380E+001 # Ecoul +: 204.60000 -9.274962334421E+000 # Exc(1) +: 204.60000 0.000000000000E+000 # Exc(2) +: 204.60000 -7.632385593424E+001 # Etot +: 204.60000 4.923364826936E-009 # Eadded +: 204.60000 -9.999999999551E+000 # Charge [system] +: 204.60000 -9.067985629282E-007 -8.267601940687E-001 3.540089192322E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 204.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 204.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 204.80000 9.178263009833E+000 # Enuc +: 204.80000 -1.230886908135E+002 # Ecore +: 204.80000 4.686153420381E+001 # Ecoul +: 204.80000 -9.274962334420E+000 # Exc(1) +: 204.80000 0.000000000000E+000 # Exc(2) +: 204.80000 -7.632385593424E+001 # Etot +: 204.80000 4.928111252411E-009 # Eadded +: 204.80000 -9.999999999551E+000 # Charge [system] +: 204.80000 -9.067985701667E-007 -8.267601940808E-001 4.419297036229E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 205.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 205.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 205.00000 9.178263009833E+000 # Enuc +: 205.00000 -1.230886908135E+002 # Ecore +: 205.00000 4.686153420382E+001 # Ecoul +: 205.00000 -9.274962334420E+000 # Exc(1) +: 205.00000 0.000000000000E+000 # Exc(2) +: 205.00000 -7.632385593423E+001 # Etot +: 205.00000 4.932829256177E-009 # Eadded +: 205.00000 -9.999999999551E+000 # Charge [system] +: 205.00000 -9.067985740986E-007 -8.267601940951E-001 5.281629793429E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 205.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 205.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 205.20000 9.178263009833E+000 # Enuc +: 205.20000 -1.230886908135E+002 # Ecore +: 205.20000 4.686153420383E+001 # Ecoul +: 205.20000 -9.274962334422E+000 # Exc(1) +: 205.20000 0.000000000000E+000 # Exc(2) +: 205.20000 -7.632385593423E+001 # Etot +: 205.20000 4.937561470797E-009 # Eadded +: 205.20000 -9.999999999551E+000 # Charge [system] +: 205.20000 -9.067985759076E-007 -8.267601941120E-001 6.123807311429E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 205.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 205.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 205.40000 9.178263009833E+000 # Enuc +: 205.40000 -1.230886908135E+002 # Ecore +: 205.40000 4.686153420384E+001 # Ecoul +: 205.40000 -9.274962334420E+000 # Exc(1) +: 205.40000 0.000000000000E+000 # Exc(2) +: 205.40000 -7.632385593422E+001 # Etot +: 205.40000 4.942307896272E-009 # Eadded +: 205.40000 -9.999999999551E+000 # Charge [system] +: 205.40000 -9.067985748661E-007 -8.267601941302E-001 6.942626353911E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 205.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 205.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 205.60000 9.178263009833E+000 # Enuc +: 205.60000 -1.230886908135E+002 # Ecore +: 205.60000 4.686153420385E+001 # Ecoul +: 205.60000 -9.274962334423E+000 # Exc(1) +: 205.60000 0.000000000000E+000 # Exc(2) +: 205.60000 -7.632385593422E+001 # Etot +: 205.60000 4.947082743456E-009 # Eadded +: 205.60000 -9.999999999550E+000 # Charge [system] +: 205.60000 -9.067985706418E-007 -8.267601941508E-001 7.734972781168E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 205.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 205.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 205.80000 9.178263009833E+000 # Enuc +: 205.80000 -1.230886908135E+002 # Ecore +: 205.80000 4.686153420386E+001 # Ecoul +: 205.80000 -9.274962334423E+000 # Exc(1) +: 205.80000 0.000000000000E+000 # Exc(2) +: 205.80000 -7.632385593421E+001 # Etot +: 205.80000 4.951814958076E-009 # Eadded +: 205.80000 -9.999999999550E+000 # Charge [system] +: 205.80000 -9.067985637273E-007 -8.267601941730E-001 8.497833392638E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 206.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 206.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 206.00000 9.178263009833E+000 # Enuc +: 206.00000 -1.230886908135E+002 # Ecore +: 206.00000 4.686153420388E+001 # Ecoul +: 206.00000 -9.274962334423E+000 # Exc(1) +: 206.00000 0.000000000000E+000 # Exc(2) +: 206.00000 -7.632385593421E+001 # Etot +: 206.00000 4.956518750987E-009 # Eadded +: 206.00000 -9.999999999550E+000 # Charge [system] +: 206.00000 -9.067985550504E-007 -8.267601941965E-001 9.228307385702E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 206.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 206.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 206.20000 9.178263009833E+000 # Enuc +: 206.20000 -1.230886908135E+002 # Ecore +: 206.20000 4.686153420389E+001 # Ecoul +: 206.20000 -9.274962334424E+000 # Exc(1) +: 206.20000 0.000000000000E+000 # Exc(2) +: 206.20000 -7.632385593420E+001 # Etot +: 206.20000 4.961236754752E-009 # Eadded +: 206.20000 -9.999999999550E+000 # Charge [system] +: 206.20000 -9.067985448494E-007 -8.267601942219E-001 9.923617396681E-007 # Dipole moment [system] +: 206.20000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 206.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 206.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 206.40000 9.178263009833E+000 # Enuc +: 206.40000 -1.230886908135E+002 # Ecore +: 206.40000 4.686153420390E+001 # Ecoul +: 206.40000 -9.274962334424E+000 # Exc(1) +: 206.40000 0.000000000000E+000 # Exc(2) +: 206.40000 -7.632385593420E+001 # Etot +: 206.40000 4.965968969373E-009 # Eadded +: 206.40000 -9.999999999549E+000 # Charge [system] +: 206.40000 -9.067985337154E-007 -8.267601942483E-001 1.058112004905E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 206.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 206.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 206.60000 9.178263009833E+000 # Enuc +: 206.60000 -1.230886908135E+002 # Ecore +: 206.60000 4.686153420391E+001 # Ecoul +: 206.60000 -9.274962334424E+000 # Exc(1) +: 206.60000 0.000000000000E+000 # Exc(2) +: 206.60000 -7.632385593419E+001 # Etot +: 206.60000 4.970729605702E-009 # Eadded +: 206.60000 -9.999999999549E+000 # Charge [system] +: 206.60000 -9.067985219073E-007 -8.267601942760E-001 1.119831599981E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 206.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 206.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 206.80000 9.178263009833E+000 # Enuc +: 206.80000 -1.230886908135E+002 # Ecore +: 206.80000 4.686153420393E+001 # Ecoul +: 206.80000 -9.274962334425E+000 # Exc(1) +: 206.80000 0.000000000000E+000 # Exc(2) +: 206.80000 -7.632385593419E+001 # Etot +: 206.80000 4.975461820322E-009 # Eadded +: 206.80000 -9.999999999549E+000 # Charge [system] +: 206.80000 -9.067985112250E-007 -8.267601943050E-001 1.177285945689E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 207.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 207.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 207.00000 9.178263009833E+000 # Enuc +: 207.00000 -1.230886908135E+002 # Ecore +: 207.00000 4.686153420394E+001 # Ecoul +: 207.00000 -9.274962334425E+000 # Exc(1) +: 207.00000 0.000000000000E+000 # Exc(2) +: 207.00000 -7.632385593418E+001 # Etot +: 207.00000 4.980194034943E-009 # Eadded +: 207.00000 -9.999999999549E+000 # Charge [system] +: 207.00000 -9.067985018279E-007 -8.267601943344E-001 1.230256707276E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 207.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 207.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 207.20000 9.178263009833E+000 # Enuc +: 207.20000 -1.230886908135E+002 # Ecore +: 207.20000 4.686153420395E+001 # Ecoul +: 207.20000 -9.274962334425E+000 # Exc(1) +: 207.20000 0.000000000000E+000 # Exc(2) +: 207.20000 -7.632385593418E+001 # Etot +: 207.20000 4.984926249563E-009 # Eadded +: 207.20000 -9.999999999548E+000 # Charge [system] +: 207.20000 -9.067984943061E-007 -8.267601943652E-001 1.278542625089E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 207.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 207.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 207.40000 9.178263009833E+000 # Enuc +: 207.40000 -1.230886908135E+002 # Ecore +: 207.40000 4.686153420396E+001 # Ecoul +: 207.40000 -9.274962334427E+000 # Exc(1) +: 207.40000 0.000000000000E+000 # Exc(2) +: 207.40000 -7.632385593418E+001 # Etot +: 207.40000 4.989686885892E-009 # Eadded +: 207.40000 -9.999999999548E+000 # Charge [system] +: 207.40000 -9.067984883766E-007 -8.267601943965E-001 1.321960280754E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 207.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 207.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 207.60000 9.178263009833E+000 # Enuc +: 207.60000 -1.230886908136E+002 # Ecore +: 207.60000 4.686153420397E+001 # Ecoul +: 207.60000 -9.274962334425E+000 # Exc(1) +: 207.60000 0.000000000000E+000 # Exc(2) +: 207.60000 -7.632385593417E+001 # Etot +: 207.60000 4.994475943931E-009 # Eadded +: 207.60000 -9.999999999548E+000 # Charge [system] +: 207.60000 -9.067984859901E-007 -8.267601944282E-001 1.360344791828E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 207.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 207.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 207.80000 9.178263009833E+000 # Enuc +: 207.80000 -1.230886908136E+002 # Ecore +: 207.80000 4.686153420399E+001 # Ecoul +: 207.80000 -9.274962334427E+000 # Exc(1) +: 207.80000 0.000000000000E+000 # Exc(2) +: 207.80000 -7.632385593417E+001 # Etot +: 207.80000 4.999122893423E-009 # Eadded +: 207.80000 -9.999999999548E+000 # Charge [system] +: 207.80000 -9.067984862178E-007 -8.267601944608E-001 1.393550438031E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 208.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 208.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 208.00000 9.178263009833E+000 # Enuc +: 208.00000 -1.230886908136E+002 # Ecore +: 208.00000 4.686153420401E+001 # Ecoul +: 208.00000 -9.274962334427E+000 # Exc(1) +: 208.00000 0.000000000000E+000 # Exc(2) +: 208.00000 -7.632385593416E+001 # Etot +: 208.00000 5.003954584026E-009 # Eadded +: 208.00000 -9.999999999547E+000 # Charge [system] +: 208.00000 -9.067984903689E-007 -8.267601944933E-001 1.421451217121E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 208.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 208.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 208.20000 9.178263009833E+000 # Enuc +: 208.20000 -1.230886908136E+002 # Ecore +: 208.20000 4.686153420402E+001 # Ecoul +: 208.20000 -9.274962334427E+000 # Exc(1) +: 208.20000 0.000000000000E+000 # Exc(2) +: 208.20000 -7.632385593416E+001 # Etot +: 208.20000 5.008686798647E-009 # Eadded +: 208.20000 -9.999999999547E+000 # Charge [system] +: 208.20000 -9.067984972183E-007 -8.267601945262E-001 1.443941319340E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 208.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 208.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 208.40000 9.178263009833E+000 # Enuc +: 208.40000 -1.230886908136E+002 # Ecore +: 208.40000 4.686153420404E+001 # Ecoul +: 208.40000 -9.274962334430E+000 # Exc(1) +: 208.40000 0.000000000000E+000 # Exc(2) +: 208.40000 -7.632385593415E+001 # Etot +: 208.40000 5.013447434976E-009 # Eadded +: 208.40000 -9.999999999547E+000 # Charge [system] +: 208.40000 -9.067985073956E-007 -8.267601945594E-001 1.460935530002E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 208.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 208.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 208.60000 9.178263009833E+000 # Enuc +: 208.60000 -1.230886908136E+002 # Ecore +: 208.60000 4.686153420405E+001 # Ecoul +: 208.60000 -9.274962334427E+000 # Exc(1) +: 208.60000 0.000000000000E+000 # Exc(2) +: 208.60000 -7.632385593415E+001 # Etot +: 208.60000 5.018179649596E-009 # Eadded +: 208.60000 -9.999999999547E+000 # Charge [system] +: 208.60000 -9.067985203332E-007 -8.267601945919E-001 1.472369553652E-006 # Dipole moment [system] +: 208.60000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 208.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 208.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 208.80000 9.178263009833E+000 # Enuc +: 208.80000 -1.230886908136E+002 # Ecore +: 208.80000 4.686153420408E+001 # Ecoul +: 208.80000 -9.274962334431E+000 # Exc(1) +: 208.80000 0.000000000000E+000 # Exc(2) +: 208.80000 -7.632385593414E+001 # Etot +: 208.80000 5.022911864216E-009 # Eadded +: 208.80000 -9.999999999546E+000 # Charge [system] +: 208.80000 -9.067985353034E-007 -8.267601946249E-001 1.478200256628E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 209.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 209.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 209.00000 9.178263009833E+000 # Enuc +: 209.00000 -1.230886908136E+002 # Ecore +: 209.00000 4.686153420409E+001 # Ecoul +: 209.00000 -9.274962334431E+000 # Exc(1) +: 209.00000 0.000000000000E+000 # Exc(2) +: 209.00000 -7.632385593414E+001 # Etot +: 209.00000 5.027615657127E-009 # Eadded +: 209.00000 -9.999999999546E+000 # Charge [system] +: 209.00000 -9.067985524159E-007 -8.267601946570E-001 1.478405828974E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 209.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 209.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 209.20000 9.178263009833E+000 # Enuc +: 209.20000 -1.230886908136E+002 # Ecore +: 209.20000 4.686153420411E+001 # Ecoul +: 209.20000 -9.274962334431E+000 # Exc(1) +: 209.20000 0.000000000000E+000 # Exc(2) +: 209.20000 -7.632385593413E+001 # Etot +: 209.20000 5.032404715166E-009 # Eadded +: 209.20000 -9.999999999546E+000 # Charge [system] +: 209.20000 -9.067985698597E-007 -8.267601946886E-001 1.472985866273E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 209.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 209.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 209.40000 9.178263009833E+000 # Enuc +: 209.40000 -1.230886908137E+002 # Ecore +: 209.40000 4.686153420414E+001 # Ecoul +: 209.40000 -9.274962334435E+000 # Exc(1) +: 209.40000 0.000000000000E+000 # Exc(2) +: 209.40000 -7.632385593413E+001 # Etot +: 209.40000 5.037136929786E-009 # Eadded +: 209.40000 -9.999999999546E+000 # Charge [system] +: 209.40000 -9.067985884693E-007 -8.267601947198E-001 1.461961370023E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 209.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 209.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 209.60000 9.178263009833E+000 # Enuc +: 209.60000 -1.230886908137E+002 # Ecore +: 209.60000 4.686153420415E+001 # Ecoul +: 209.60000 -9.274962334433E+000 # Exc(1) +: 209.60000 0.000000000000E+000 # Exc(2) +: 209.60000 -7.632385593412E+001 # Etot +: 209.60000 5.041840722697E-009 # Eadded +: 209.60000 -9.999999999545E+000 # Charge [system] +: 209.60000 -9.067986064639E-007 -8.267601947494E-001 1.445374667407E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 209.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 209.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 209.80000 9.178263009833E+000 # Enuc +: 209.80000 -1.230886908137E+002 # Ecore +: 209.80000 4.686153420418E+001 # Ecoul +: 209.80000 -9.274962334438E+000 # Exc(1) +: 209.80000 0.000000000000E+000 # Exc(2) +: 209.80000 -7.632385593412E+001 # Etot +: 209.80000 5.046629780736E-009 # Eadded +: 209.80000 -9.999999999545E+000 # Charge [system] +: 209.80000 -9.067986231696E-007 -8.267601947785E-001 1.423289247380E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 210.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 210.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 210.00000 9.178263009833E+000 # Enuc +: 210.00000 -1.230886908137E+002 # Ecore +: 210.00000 4.686153420420E+001 # Ecoul +: 210.00000 -9.274962334438E+000 # Exc(1) +: 210.00000 0.000000000000E+000 # Exc(2) +: 210.00000 -7.632385593411E+001 # Etot +: 210.00000 5.051305151937E-009 # Eadded +: 210.00000 -9.999999999545E+000 # Charge [system] +: 210.00000 -9.067986378713E-007 -8.267601948058E-001 1.395789516040E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 210.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 210.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 210.20000 9.178263009833E+000 # Enuc +: 210.20000 -1.230886908137E+002 # Ecore +: 210.20000 4.686153420422E+001 # Ecoul +: 210.20000 -9.274962334438E+000 # Exc(1) +: 210.20000 0.000000000000E+000 # Exc(2) +: 210.20000 -7.632385593411E+001 # Etot +: 210.20000 5.055966312284E-009 # Eadded +: 210.20000 -9.999999999545E+000 # Charge [system] +: 210.20000 -9.067986499628E-007 -8.267601948315E-001 1.362980477179E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 210.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 210.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 210.40000 9.178263009833E+000 # Enuc +: 210.40000 -1.230886908137E+002 # Ecore +: 210.40000 4.686153420424E+001 # Ecoul +: 210.40000 -9.274962334442E+000 # Exc(1) +: 210.40000 0.000000000000E+000 # Exc(2) +: 210.40000 -7.632385593410E+001 # Etot +: 210.40000 5.060684316049E-009 # Eadded +: 210.40000 -9.999999999544E+000 # Charge [system] +: 210.40000 -9.067986584975E-007 -8.267601948559E-001 1.324987330971E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 210.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 210.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 210.60000 9.178263009833E+000 # Enuc +: 210.60000 -1.230886908137E+002 # Ecore +: 210.60000 4.686153420425E+001 # Ecoul +: 210.60000 -9.274962334441E+000 # Exc(1) +: 210.60000 0.000000000000E+000 # Exc(2) +: 210.60000 -7.632385593410E+001 # Etot +: 210.60000 5.065487584943E-009 # Eadded +: 210.60000 -9.999999999544E+000 # Charge [system] +: 210.60000 -9.067986641537E-007 -8.267601948775E-001 1.281954995108E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 210.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 210.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 210.80000 9.178263009833E+000 # Enuc +: 210.80000 -1.230886908138E+002 # Ecore +: 210.80000 4.686153420428E+001 # Ecoul +: 210.80000 -9.274962334444E+000 # Exc(1) +: 210.80000 0.000000000000E+000 # Exc(2) +: 210.80000 -7.632385593409E+001 # Etot +: 210.80000 5.070205588709E-009 # Eadded +: 210.80000 -9.999999999544E+000 # Charge [system] +: 210.80000 -9.067986653881E-007 -8.267601948975E-001 1.234047550847E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 211.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 211.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 211.00000 9.178263009833E+000 # Enuc +: 211.00000 -1.230886908138E+002 # Ecore +: 211.00000 4.686153420429E+001 # Ecoul +: 211.00000 -9.274962334444E+000 # Exc(1) +: 211.00000 0.000000000000E+000 # Exc(2) +: 211.00000 -7.632385593409E+001 # Etot +: 211.00000 5.074937803329E-009 # Eadded +: 211.00000 -9.999999999544E+000 # Charge [system] +: 211.00000 -9.067986630826E-007 -8.267601949148E-001 1.181447620363E-006 # Dipole moment [system] +: 211.00000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 211.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 211.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 211.20000 9.178263009833E+000 # Enuc +: 211.20000 -1.230886908138E+002 # Ecore +: 211.20000 4.686153420430E+001 # Ecoul +: 211.20000 -9.274962334445E+000 # Exc(1) +: 211.20000 0.000000000000E+000 # Exc(2) +: 211.20000 -7.632385593409E+001 # Etot +: 211.20000 5.079684228804E-009 # Eadded +: 211.20000 -9.999999999543E+000 # Charge [system] +: 211.20000 -9.067986573593E-007 -8.267601949292E-001 1.124355668782E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 211.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 211.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 211.40000 9.178263009833E+000 # Enuc +: 211.40000 -1.230886908138E+002 # Ecore +: 211.40000 4.686153420432E+001 # Ecoul +: 211.40000 -9.274962334447E+000 # Exc(1) +: 211.40000 0.000000000000E+000 # Exc(2) +: 211.40000 -7.632385593408E+001 # Etot +: 211.40000 5.084402232569E-009 # Eadded +: 211.40000 -9.999999999543E+000 # Charge [system] +: 211.40000 -9.067986482004E-007 -8.267601949414E-001 1.062989239810E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 211.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 211.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 211.60000 9.178263009833E+000 # Enuc +: 211.60000 -1.230886908138E+002 # Ecore +: 211.60000 4.686153420432E+001 # Ecoul +: 211.60000 -9.274962334446E+000 # Exc(1) +: 211.60000 0.000000000000E+000 # Exc(2) +: 211.60000 -7.632385593408E+001 # Etot +: 211.60000 5.089205501463E-009 # Eadded +: 211.60000 -9.999999999543E+000 # Charge [system] +: 211.60000 -9.067986364014E-007 -8.267601949500E-001 9.975821275484E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 211.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 211.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 211.80000 9.178263009833E+000 # Enuc +: 211.80000 -1.230886908138E+002 # Ecore +: 211.80000 4.686153420433E+001 # Ecoul +: 211.80000 -9.274962334447E+000 # Exc(1) +: 211.80000 0.000000000000E+000 # Exc(2) +: 211.80000 -7.632385593407E+001 # Etot +: 211.80000 5.093895083519E-009 # Eadded +: 211.80000 -9.999999999543E+000 # Charge [system] +: 211.80000 -9.067986216761E-007 -8.267601949558E-001 9.283834862398E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 212.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 212.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 212.00000 9.178263009833E+000 # Enuc +: 212.00000 -1.230886908138E+002 # Ecore +: 212.00000 4.686153420433E+001 # Ecoul +: 212.00000 -9.274962334446E+000 # Exc(1) +: 212.00000 0.000000000000E+000 # Exc(2) +: 212.00000 -7.632385593407E+001 # Etot +: 212.00000 5.098627298139E-009 # Eadded +: 212.00000 -9.999999999542E+000 # Charge [system] +: 212.00000 -9.067986055573E-007 -8.267601949585E-001 8.556568804863E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 212.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 212.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 212.20000 9.178263009833E+000 # Enuc +: 212.20000 -1.230886908138E+002 # Ecore +: 212.20000 4.686153420432E+001 # Ecoul +: 212.20000 -9.274962334446E+000 # Exc(1) +: 212.20000 0.000000000000E+000 # Exc(2) +: 212.20000 -7.632385593406E+001 # Etot +: 212.20000 5.103359512759E-009 # Eadded +: 212.20000 -9.999999999542E+000 # Charge [system] +: 212.20000 -9.067985882169E-007 -8.267601949575E-001 7.796792805218E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 212.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 212.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 212.40000 9.178263009833E+000 # Enuc +: 212.40000 -1.230886908138E+002 # Ecore +: 212.40000 4.686153420432E+001 # Ecoul +: 212.40000 -9.274962334445E+000 # Exc(1) +: 212.40000 0.000000000000E+000 # Exc(2) +: 212.40000 -7.632385593406E+001 # Etot +: 212.40000 5.108105938234E-009 # Eadded +: 212.40000 -9.999999999542E+000 # Charge [system] +: 212.40000 -9.067985705776E-007 -8.267601949537E-001 7.007400100027E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 212.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 212.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 212.60000 9.178263009833E+000 # Enuc +: 212.60000 -1.230886908138E+002 # Ecore +: 212.60000 4.686153420431E+001 # Ecoul +: 212.60000 -9.274962334444E+000 # Exc(1) +: 212.60000 0.000000000000E+000 # Exc(2) +: 212.60000 -7.632385593405E+001 # Etot +: 212.60000 5.112838152854E-009 # Eadded +: 212.60000 -9.999999999542E+000 # Charge [system] +: 212.60000 -9.067985537741E-007 -8.267601949461E-001 6.191396421707E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 212.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 212.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 212.80000 9.178263009833E+000 # Enuc +: 212.80000 -1.230886908137E+002 # Ecore +: 212.80000 4.686153420429E+001 # Ecoul +: 212.80000 -9.274962334441E+000 # Exc(1) +: 212.80000 0.000000000000E+000 # Exc(2) +: 212.80000 -7.632385593405E+001 # Etot +: 212.80000 5.117584578329E-009 # Eadded +: 212.80000 -9.999999999541E+000 # Charge [system] +: 212.80000 -9.067985382964E-007 -8.267601949352E-001 5.351888550272E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 213.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 213.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 213.00000 9.178263009833E+000 # Enuc +: 213.00000 -1.230886908137E+002 # Ecore +: 213.00000 4.686153420428E+001 # Ecoul +: 213.00000 -9.274962334441E+000 # Exc(1) +: 213.00000 0.000000000000E+000 # Exc(2) +: 213.00000 -7.632385593404E+001 # Etot +: 213.00000 5.122217316966E-009 # Eadded +: 213.00000 -9.999999999541E+000 # Charge [system] +: 213.00000 -9.067985241232E-007 -8.267601949213E-001 4.492072505251E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 213.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 213.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 213.20000 9.178263009833E+000 # Enuc +: 213.20000 -1.230886908137E+002 # Ecore +: 213.20000 4.686153420426E+001 # Ecoul +: 213.20000 -9.274962334438E+000 # Exc(1) +: 213.20000 0.000000000000E+000 # Exc(2) +: 213.20000 -7.632385593404E+001 # Etot +: 213.20000 5.126977953296E-009 # Eadded +: 213.20000 -9.999999999541E+000 # Charge [system] +: 213.20000 -9.067985132582E-007 -8.267601949037E-001 3.615221359333E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 213.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 213.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 213.40000 9.178263009833E+000 # Enuc +: 213.40000 -1.230886908137E+002 # Ecore +: 213.40000 4.686153420424E+001 # Ecoul +: 213.40000 -9.274962334435E+000 # Exc(1) +: 213.40000 0.000000000000E+000 # Exc(2) +: 213.40000 -7.632385593403E+001 # Etot +: 213.40000 5.131667535352E-009 # Eadded +: 213.40000 -9.999999999541E+000 # Charge [system] +: 213.40000 -9.067985042085E-007 -8.267601948833E-001 2.724672786655E-007 # Dipole moment [system] +: 213.40000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 213.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 213.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 213.60000 9.178263009833E+000 # Enuc +: 213.60000 -1.230886908136E+002 # Ecore +: 213.60000 4.686153420422E+001 # Ecoul +: 213.60000 -9.274962334434E+000 # Exc(1) +: 213.60000 0.000000000000E+000 # Exc(2) +: 213.60000 -7.632385593403E+001 # Etot +: 213.60000 5.136371328263E-009 # Eadded +: 213.60000 -9.999999999540E+000 # Charge [system] +: 213.60000 -9.067984990764E-007 -8.267601948600E-001 1.823816356534E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 213.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 213.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 213.80000 9.178263009833E+000 # Enuc +: 213.80000 -1.230886908136E+002 # Ecore +: 213.80000 4.686153420419E+001 # Ecoul +: 213.80000 -9.274962334429E+000 # Exc(1) +: 213.80000 0.000000000000E+000 # Exc(2) +: 213.80000 -7.632385593402E+001 # Etot +: 213.80000 5.141188808011E-009 # Eadded +: 213.80000 -9.999999999540E+000 # Charge [system] +: 213.80000 -9.067984968908E-007 -8.267601948334E-001 9.160806309388E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 214.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 214.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 214.00000 9.178263009833E+000 # Enuc +: 214.00000 -1.230886908136E+002 # Ecore +: 214.00000 4.686153420416E+001 # Ecoul +: 214.00000 -9.274962334428E+000 # Exc(1) +: 214.00000 0.000000000000E+000 # Exc(2) +: 214.00000 -7.632385593402E+001 # Etot +: 214.00000 5.145906811777E-009 # Eadded +: 214.00000 -9.999999999540E+000 # Charge [system] +: 214.00000 -9.067984973965E-007 -8.267601948049E-001 4.920126262836E-010 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 214.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 214.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 214.20000 9.178263009833E+000 # Enuc +: 214.20000 -1.230886908136E+002 # Ecore +: 214.20000 4.686153420413E+001 # Ecoul +: 214.20000 -9.274962334424E+000 # Exc(1) +: 214.20000 0.000000000000E+000 # Exc(2) +: 214.20000 -7.632385593401E+001 # Etot +: 214.20000 5.150653237251E-009 # Eadded +: 214.20000 -9.999999999540E+000 # Charge [system] +: 214.20000 -9.067985012435E-007 -8.267601947734E-001 -9.061978470824E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 214.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 214.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 214.40000 9.178263009833E+000 # Enuc +: 214.40000 -1.230886908135E+002 # Ecore +: 214.40000 4.686153420410E+001 # Ecoul +: 214.40000 -9.274962334420E+000 # Exc(1) +: 214.40000 0.000000000000E+000 # Exc(2) +: 214.40000 -7.632385593401E+001 # Etot +: 214.40000 5.155357030162E-009 # Eadded +: 214.40000 -9.999999999539E+000 # Charge [system] +: 214.40000 -9.067985072858E-007 -8.267601947401E-001 -1.813806372739E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 214.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 214.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 214.60000 9.178263009833E+000 # Enuc +: 214.60000 -1.230886908135E+002 # Ecore +: 214.60000 4.686153420407E+001 # Ecoul +: 214.60000 -9.274962334419E+000 # Exc(1) +: 214.60000 0.000000000000E+000 # Exc(2) +: 214.60000 -7.632385593400E+001 # Etot +: 214.60000 5.160131877346E-009 # Eadded +: 214.60000 -9.999999999539E+000 # Charge [system] +: 214.60000 -9.067985153294E-007 -8.267601947051E-001 -2.714452120013E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 214.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 214.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 214.80000 9.178263009833E+000 # Enuc +: 214.80000 -1.230886908135E+002 # Ecore +: 214.80000 4.686153420403E+001 # Ecoul +: 214.80000 -9.274962334412E+000 # Exc(1) +: 214.80000 0.000000000000E+000 # Exc(2) +: 214.80000 -7.632385593400E+001 # Etot +: 214.80000 5.164949357095E-009 # Eadded +: 214.80000 -9.999999999539E+000 # Charge [system] +: 214.80000 -9.067985251135E-007 -8.267601946678E-001 -3.604708487371E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 215.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 215.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 215.00000 9.178263009833E+000 # Enuc +: 215.00000 -1.230886908134E+002 # Ecore +: 215.00000 4.686153420401E+001 # Ecoul +: 215.00000 -9.274962334412E+000 # Exc(1) +: 215.00000 0.000000000000E+000 # Exc(2) +: 215.00000 -7.632385593400E+001 # Etot +: 215.00000 5.169582095732E-009 # Eadded +: 215.00000 -9.999999999539E+000 # Charge [system] +: 215.00000 -9.067985362131E-007 -8.267601946300E-001 -4.481188635222E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 215.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 215.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 215.20000 9.178263009833E+000 # Enuc +: 215.20000 -1.230886908134E+002 # Ecore +: 215.20000 4.686153420397E+001 # Ecoul +: 215.20000 -9.274962334407E+000 # Exc(1) +: 215.20000 0.000000000000E+000 # Exc(2) +: 215.20000 -7.632385593399E+001 # Etot +: 215.20000 5.174413786335E-009 # Eadded +: 215.20000 -9.999999999538E+000 # Charge [system] +: 215.20000 -9.067985472308E-007 -8.267601945906E-001 -5.340558374731E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 215.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 215.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 215.40000 9.178263009833E+000 # Enuc +: 215.40000 -1.230886908133E+002 # Ecore +: 215.40000 4.686153420393E+001 # Ecoul +: 215.40000 -9.274962334403E+000 # Exc(1) +: 215.40000 0.000000000000E+000 # Exc(2) +: 215.40000 -7.632385593399E+001 # Etot +: 215.40000 5.179060735827E-009 # Eadded +: 215.40000 -9.999999999538E+000 # Charge [system] +: 215.40000 -9.067985575128E-007 -8.267601945506E-001 -6.179548843813E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 215.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 215.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 215.60000 9.178263009833E+000 # Enuc +: 215.60000 -1.230886908133E+002 # Ecore +: 215.60000 4.686153420391E+001 # Ecoul +: 215.60000 -9.274962334403E+000 # Exc(1) +: 215.60000 0.000000000000E+000 # Exc(2) +: 215.60000 -7.632385593398E+001 # Etot +: 215.60000 5.183821372157E-009 # Eadded +: 215.60000 -9.999999999538E+000 # Charge [system] +: 215.60000 -9.067985670667E-007 -8.267601945106E-001 -6.994968946239E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 215.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 215.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 215.80000 9.178263009833E+000 # Enuc +: 215.80000 -1.230886908133E+002 # Ecore +: 215.80000 4.686153420387E+001 # Ecoul +: 215.80000 -9.274962334396E+000 # Exc(1) +: 215.80000 0.000000000000E+000 # Exc(2) +: 215.80000 -7.632385593398E+001 # Etot +: 215.80000 5.188525165067E-009 # Eadded +: 215.80000 -9.999999999538E+000 # Charge [system] +: 215.80000 -9.067985743398E-007 -8.267601944697E-001 -7.783717491482E-007 # Dipole moment [system] +: 215.80000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 216.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 216.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 216.00000 9.178263009833E+000 # Enuc +: 216.00000 -1.230886908133E+002 # Ecore +: 216.00000 4.686153420384E+001 # Ecoul +: 216.00000 -9.274962334396E+000 # Exc(1) +: 216.00000 0.000000000000E+000 # Exc(2) +: 216.00000 -7.632385593397E+001 # Etot +: 216.00000 5.193200536269E-009 # Eadded +: 216.00000 -9.999999999537E+000 # Charge [system] +: 216.00000 -9.067985791050E-007 -8.267601944296E-001 -8.542794983829E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 216.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 216.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 216.20000 9.178263009833E+000 # Enuc +: 216.20000 -1.230886908132E+002 # Ecore +: 216.20000 4.686153420381E+001 # Ecoul +: 216.20000 -9.274962334392E+000 # Exc(1) +: 216.20000 0.000000000000E+000 # Exc(2) +: 216.20000 -7.632385593397E+001 # Etot +: 216.20000 5.197961172598E-009 # Eadded +: 216.20000 -9.999999999537E+000 # Charge [system] +: 216.20000 -9.067985812148E-007 -8.267601943897E-001 -9.269315032080E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 216.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 216.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 216.40000 9.178263009833E+000 # Enuc +: 216.40000 -1.230886908132E+002 # Ecore +: 216.40000 4.686153420378E+001 # Ecoul +: 216.40000 -9.274962334389E+000 # Exc(1) +: 216.40000 0.000000000000E+000 # Exc(2) +: 216.40000 -7.632385593396E+001 # Etot +: 216.40000 5.202707598073E-009 # Eadded +: 216.40000 -9.999999999537E+000 # Charge [system] +: 216.40000 -9.067985808382E-007 -8.267601943504E-001 -9.960515322910E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 216.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 216.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 216.60000 9.178263009833E+000 # Enuc +: 216.60000 -1.230886908132E+002 # Ecore +: 216.60000 4.686153420376E+001 # Ecoul +: 216.60000 -9.274962334388E+000 # Exc(1) +: 216.60000 0.000000000000E+000 # Exc(2) +: 216.60000 -7.632385593396E+001 # Etot +: 216.60000 5.207425601839E-009 # Eadded +: 216.60000 -9.999999999537E+000 # Charge [system] +: 216.60000 -9.067985769630E-007 -8.267601943125E-001 -1.061376812667E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 216.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 216.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 216.80000 9.178263009833E+000 # Enuc +: 216.80000 -1.230886908131E+002 # Ecore +: 216.80000 4.686153420372E+001 # Ecoul +: 216.80000 -9.274962334383E+000 # Exc(1) +: 216.80000 0.000000000000E+000 # Exc(2) +: 216.80000 -7.632385593395E+001 # Etot +: 216.80000 5.212172027313E-009 # Eadded +: 216.80000 -9.999999999537E+000 # Charge [system] +: 216.80000 -9.067985703190E-007 -8.267601942754E-001 -1.122659028896E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 217.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 217.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 217.00000 9.178263009833E+000 # Enuc +: 217.00000 -1.230886908131E+002 # Ecore +: 217.00000 4.686153420370E+001 # Ecoul +: 217.00000 -9.274962334382E+000 # Exc(1) +: 217.00000 0.000000000000E+000 # Exc(2) +: 217.00000 -7.632385593395E+001 # Etot +: 217.00000 5.216904241934E-009 # Eadded +: 217.00000 -9.999999999536E+000 # Charge [system] +: 217.00000 -9.067985611398E-007 -8.267601942401E-001 -1.179665266014E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 217.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 217.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 217.20000 9.178263009833E+000 # Enuc +: 217.20000 -1.230886908131E+002 # Ecore +: 217.20000 4.686153420368E+001 # Ecoul +: 217.20000 -9.274962334379E+000 # Exc(1) +: 217.20000 0.000000000000E+000 # Exc(2) +: 217.20000 -7.632385593394E+001 # Etot +: 217.20000 5.221693299973E-009 # Eadded +: 217.20000 -9.999999999536E+000 # Charge [system] +: 217.20000 -9.067985496406E-007 -8.267601942065E-001 -1.232178895641E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 217.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 217.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 217.40000 9.178263009833E+000 # Enuc +: 217.40000 -1.230886908130E+002 # Ecore +: 217.40000 4.686153420365E+001 # Ecoul +: 217.40000 -9.274962334376E+000 # Exc(1) +: 217.40000 0.000000000000E+000 # Exc(2) +: 217.40000 -7.632385593394E+001 # Etot +: 217.40000 5.226382882029E-009 # Eadded +: 217.40000 -9.999999999536E+000 # Charge [system] +: 217.40000 -9.067985363658E-007 -8.267601941746E-001 -1.280000398571E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 217.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 217.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 217.60000 9.178263009833E+000 # Enuc +: 217.60000 -1.230886908130E+002 # Ecore +: 217.60000 4.686153420363E+001 # Ecoul +: 217.60000 -9.274962334375E+000 # Exc(1) +: 217.60000 0.000000000000E+000 # Exc(2) +: 217.60000 -7.632385593393E+001 # Etot +: 217.60000 5.231115096649E-009 # Eadded +: 217.60000 -9.999999999536E+000 # Charge [system] +: 217.60000 -9.067985219172E-007 -8.267601941454E-001 -1.322948123000E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 217.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 217.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 217.80000 9.178263009833E+000 # Enuc +: 217.80000 -1.230886908130E+002 # Ecore +: 217.80000 4.686153420361E+001 # Ecoul +: 217.80000 -9.274962334372E+000 # Exc(1) +: 217.80000 0.000000000000E+000 # Exc(2) +: 217.80000 -7.632385593393E+001 # Etot +: 217.80000 5.235904154688E-009 # Eadded +: 217.80000 -9.999999999535E+000 # Charge [system] +: 217.80000 -9.067985068630E-007 -8.267601941181E-001 -1.360858975738E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 218.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 218.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 218.00000 9.178263009833E+000 # Enuc +: 218.00000 -1.230886908130E+002 # Ecore +: 218.00000 4.686153420359E+001 # Ecoul +: 218.00000 -9.274962334370E+000 # Exc(1) +: 218.00000 0.000000000000E+000 # Exc(2) +: 218.00000 -7.632385593392E+001 # Etot +: 218.00000 5.240593736744E-009 # Eadded +: 218.00000 -9.999999999535E+000 # Charge [system] +: 218.00000 -9.067984929175E-007 -8.267601940935E-001 -1.393589039723E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 218.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 218.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 218.20000 9.178263009833E+000 # Enuc +: 218.20000 -1.230886908130E+002 # Ecore +: 218.20000 4.686153420358E+001 # Ecoul +: 218.20000 -9.274962334369E+000 # Exc(1) +: 218.20000 0.000000000000E+000 # Exc(2) +: 218.20000 -7.632385593392E+001 # Etot +: 218.20000 5.245311740509E-009 # Eadded +: 218.20000 -9.999999999535E+000 # Charge [system] +: 218.20000 -9.067984793240E-007 -8.267601940719E-001 -1.421014120686E-006 # Dipole moment [system] +: 218.20000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 218.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 218.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 218.40000 9.178263009833E+000 # Enuc +: 218.40000 -1.230886908129E+002 # Ecore +: 218.40000 4.686153420356E+001 # Ecoul +: 218.40000 -9.274962334367E+000 # Exc(1) +: 218.40000 0.000000000000E+000 # Exc(2) +: 218.40000 -7.632385593391E+001 # Etot +: 218.40000 5.250043955130E-009 # Eadded +: 218.40000 -9.999999999535E+000 # Charge [system] +: 218.40000 -9.067984682387E-007 -8.267601940527E-001 -1.443030218771E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 218.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 218.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 218.60000 9.178263009833E+000 # Enuc +: 218.60000 -1.230886908129E+002 # Ecore +: 218.60000 4.686153420355E+001 # Ecoul +: 218.60000 -9.274962334365E+000 # Exc(1) +: 218.60000 0.000000000000E+000 # Exc(2) +: 218.60000 -7.632385593391E+001 # Etot +: 218.60000 5.254818802314E-009 # Eadded +: 218.60000 -9.999999999534E+000 # Charge [system] +: 218.60000 -9.067984593547E-007 -8.267601940368E-001 -1.459553924494E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 218.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 218.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 218.80000 9.178263009833E+000 # Enuc +: 218.80000 -1.230886908129E+002 # Ecore +: 218.80000 4.686153420354E+001 # Ecoul +: 218.80000 -9.274962334365E+000 # Exc(1) +: 218.80000 0.000000000000E+000 # Exc(2) +: 218.80000 -7.632385593391E+001 # Etot +: 218.80000 5.259494173515E-009 # Eadded +: 218.80000 -9.999999999534E+000 # Charge [system] +: 218.80000 -9.067984527560E-007 -8.267601940241E-001 -1.470522733305E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 219.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 219.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 219.00000 9.178263009833E+000 # Enuc +: 219.00000 -1.230886908129E+002 # Ecore +: 219.00000 4.686153420352E+001 # Ecoul +: 219.00000 -9.274962334361E+000 # Exc(1) +: 219.00000 0.000000000000E+000 # Exc(2) +: 219.00000 -7.632385593390E+001 # Etot +: 219.00000 5.264183755571E-009 # Eadded +: 219.00000 -9.999999999534E+000 # Charge [system] +: 219.00000 -9.067984499599E-007 -8.267601940142E-001 -1.475895279703E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 219.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 219.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 219.20000 9.178263009833E+000 # Enuc +: 219.20000 -1.230886908129E+002 # Ecore +: 219.20000 4.686153420352E+001 # Ecoul +: 219.20000 -9.274962334362E+000 # Exc(1) +: 219.20000 0.000000000000E+000 # Exc(2) +: 219.20000 -7.632385593390E+001 # Etot +: 219.20000 5.269015446174E-009 # Eadded +: 219.20000 -9.999999999534E+000 # Charge [system] +: 219.20000 -9.067984509118E-007 -8.267601940081E-001 -1.475651497463E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 219.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 219.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 219.40000 9.178263009833E+000 # Enuc +: 219.40000 -1.230886908129E+002 # Ecore +: 219.40000 4.686153420352E+001 # Ecoul +: 219.40000 -9.274962334360E+000 # Exc(1) +: 219.40000 0.000000000000E+000 # Exc(2) +: 219.40000 -7.632385593389E+001 # Etot +: 219.40000 5.273648184811E-009 # Eadded +: 219.40000 -9.999999999533E+000 # Charge [system] +: 219.40000 -9.067984557532E-007 -8.267601940048E-001 -1.469792690557E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 219.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 219.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 219.60000 9.178263009833E+000 # Enuc +: 219.60000 -1.230886908129E+002 # Ecore +: 219.60000 4.686153420351E+001 # Ecoul +: 219.60000 -9.274962334359E+000 # Exc(1) +: 219.60000 0.000000000000E+000 # Exc(2) +: 219.60000 -7.632385593389E+001 # Etot +: 219.60000 5.278408821141E-009 # Eadded +: 219.60000 -9.999999999533E+000 # Charge [system] +: 219.60000 -9.067984640313E-007 -8.267601940051E-001 -1.458341529851E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 219.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 219.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 219.80000 9.178263009833E+000 # Enuc +: 219.80000 -1.230886908129E+002 # Ecore +: 219.80000 4.686153420352E+001 # Ecoul +: 219.80000 -9.274962334361E+000 # Exc(1) +: 219.80000 0.000000000000E+000 # Exc(2) +: 219.80000 -7.632385593388E+001 # Etot +: 219.80000 5.283126824907E-009 # Eadded +: 219.80000 -9.999999999533E+000 # Charge [system] +: 219.80000 -9.067984753766E-007 -8.267601940090E-001 -1.441341965760E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 220.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 220.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 220.00000 9.178263009833E+000 # Enuc +: 220.00000 -1.230886908129E+002 # Ecore +: 220.00000 4.686153420352E+001 # Ecoul +: 220.00000 -9.274962334357E+000 # Exc(1) +: 220.00000 0.000000000000E+000 # Exc(2) +: 220.00000 -7.632385593388E+001 # Etot +: 220.00000 5.287830617817E-009 # Eadded +: 220.00000 -9.999999999533E+000 # Charge [system] +: 220.00000 -9.067984900978E-007 -8.267601940156E-001 -1.418859056259E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 220.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 220.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 220.20000 9.178263009833E+000 # Enuc +: 220.20000 -1.230886908129E+002 # Ecore +: 220.20000 4.686153420353E+001 # Ecoul +: 220.20000 -9.274962334361E+000 # Exc(1) +: 220.20000 0.000000000000E+000 # Exc(2) +: 220.20000 -7.632385593387E+001 # Etot +: 220.20000 5.292562832437E-009 # Eadded +: 220.20000 -9.999999999532E+000 # Charge [system] +: 220.20000 -9.067985067372E-007 -8.267601940262E-001 -1.390978720116E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 220.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 220.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 220.40000 9.178263009833E+000 # Enuc +: 220.40000 -1.230886908129E+002 # Ecore +: 220.40000 4.686153420354E+001 # Ecoul +: 220.40000 -9.274962334360E+000 # Exc(1) +: 220.40000 0.000000000000E+000 # Exc(2) +: 220.40000 -7.632385593387E+001 # Etot +: 220.40000 5.297323468767E-009 # Eadded +: 220.40000 -9.999999999532E+000 # Charge [system] +: 220.40000 -9.067985256078E-007 -8.267601940394E-001 -1.357807407856E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + mat_is_same: || A - B || = 4.1822604361634274E-008 +rt_tddft_checkpoint: F not Hermitian vs tolerance 1.00E-08 + mat_is_same: || A - B || = 3.9927815380751510E-008 +rt_tddft_checkpoint: F' not Hermitian vs tolerance 1.00E-08 +: 220.60000 ### WARNING: CHECKS FAILED ### +: 220.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 220.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 220.60000 9.178263009833E+000 # Enuc +: 220.60000 -1.230886908129E+002 # Ecore +: 220.60000 4.686153420355E+001 # Ecoul +: 220.60000 -9.274962334359E+000 # Exc(1) +: 220.60000 0.000000000000E+000 # Exc(2) +: 220.60000 -7.632385593386E+001 # Etot +: 220.60000 5.302027261678E-009 # Eadded +: 220.60000 -9.999999999532E+000 # Charge [system] +: 220.60000 -9.067985451825E-007 -8.267601940559E-001 -1.319471696717E-006 # Dipole moment [system] +: 220.60000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 220.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 220.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 220.80000 9.178263009833E+000 # Enuc +: 220.80000 -1.230886908129E+002 # Ecore +: 220.80000 4.686153420357E+001 # Ecoul +: 220.80000 -9.274962334363E+000 # Exc(1) +: 220.80000 0.000000000000E+000 # Exc(2) +: 220.80000 -7.632385593386E+001 # Etot +: 220.80000 5.306745265443E-009 # Eadded +: 220.80000 -9.999999999532E+000 # Charge [system] +: 220.80000 -9.067985645861E-007 -8.267601940757E-001 -1.276117178534E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 221.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 221.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 221.00000 9.178263009833E+000 # Enuc +: 221.00000 -1.230886908129E+002 # Ecore +: 221.00000 4.686153420357E+001 # Ecoul +: 221.00000 -9.274962334360E+000 # Exc(1) +: 221.00000 0.000000000000E+000 # Exc(2) +: 221.00000 -7.632385593385E+001 # Etot +: 221.00000 5.311520112627E-009 # Eadded +: 221.00000 -9.999999999531E+000 # Charge [system] +: 221.00000 -9.067985835541E-007 -8.267601940976E-001 -1.227910691690E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 221.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 221.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 221.20000 9.178263009833E+000 # Enuc +: 221.20000 -1.230886908129E+002 # Ecore +: 221.20000 4.686153420360E+001 # Ecoul +: 221.20000 -9.274962334365E+000 # Exc(1) +: 221.20000 0.000000000000E+000 # Exc(2) +: 221.20000 -7.632385593385E+001 # Etot +: 221.20000 5.316181272974E-009 # Eadded +: 221.20000 -9.999999999531E+000 # Charge [system] +: 221.20000 -9.067986010237E-007 -8.267601941228E-001 -1.175034991774E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 221.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 221.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 221.40000 9.178263009833E+000 # Enuc +: 221.40000 -1.230886908129E+002 # Ecore +: 221.40000 4.686153420362E+001 # Ecoul +: 221.40000 -9.274962334365E+000 # Exc(1) +: 221.40000 0.000000000000E+000 # Exc(2) +: 221.40000 -7.632385593384E+001 # Etot +: 221.40000 5.320913487594E-009 # Eadded +: 221.40000 -9.999999999531E+000 # Charge [system] +: 221.40000 -9.067986161864E-007 -8.267601941501E-001 -1.117691600546E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 221.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 221.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 221.60000 9.178263009833E+000 # Enuc +: 221.60000 -1.230886908129E+002 # Ecore +: 221.60000 4.686153420364E+001 # Ecoul +: 221.60000 -9.274962334366E+000 # Exc(1) +: 221.60000 0.000000000000E+000 # Exc(2) +: 221.60000 -7.632385593384E+001 # Etot +: 221.60000 5.325631491360E-009 # Eadded +: 221.60000 -9.999999999531E+000 # Charge [system] +: 221.60000 -9.067986292047E-007 -8.267601941794E-001 -1.056099065901E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 221.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 221.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 221.80000 9.178263009833E+000 # Enuc +: 221.80000 -1.230886908130E+002 # Ecore +: 221.80000 4.686153420367E+001 # Ecoul +: 221.80000 -9.274962334370E+000 # Exc(1) +: 221.80000 0.000000000000E+000 # Exc(2) +: 221.80000 -7.632385593383E+001 # Etot +: 221.80000 5.330392127689E-009 # Eadded +: 221.80000 -9.999999999530E+000 # Charge [system] +: 221.80000 -9.067986389844E-007 -8.267601942113E-001 -9.904920462532E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 222.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 222.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 222.00000 9.178263009833E+000 # Enuc +: 222.00000 -1.230886908130E+002 # Ecore +: 222.00000 4.686153420369E+001 # Ecoul +: 222.00000 -9.274962334369E+000 # Exc(1) +: 222.00000 0.000000000000E+000 # Exc(2) +: 222.00000 -7.632385593383E+001 # Etot +: 222.00000 5.335181185728E-009 # Eadded +: 222.00000 -9.999999999530E+000 # Charge [system] +: 222.00000 -9.067986446360E-007 -8.267601942442E-001 -9.211204768809E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 222.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 222.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 222.20000 9.178263009833E+000 # Enuc +: 222.20000 -1.230886908130E+002 # Ecore +: 222.20000 4.686153420372E+001 # Ecoul +: 222.20000 -9.274962334373E+000 # Exc(1) +: 222.20000 0.000000000000E+000 # Exc(2) +: 222.20000 -7.632385593382E+001 # Etot +: 222.20000 5.339913400348E-009 # Eadded +: 222.20000 -9.999999999530E+000 # Charge [system] +: 222.20000 -9.067986470361E-007 -8.267601942789E-001 -8.482485922917E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 222.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 222.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 222.40000 9.178263009833E+000 # Enuc +: 222.40000 -1.230886908130E+002 # Ecore +: 222.40000 4.686153420374E+001 # Ecoul +: 222.40000 -9.274962334374E+000 # Exc(1) +: 222.40000 0.000000000000E+000 # Exc(2) +: 222.40000 -7.632385593382E+001 # Etot +: 222.40000 5.344574560695E-009 # Eadded +: 222.40000 -9.999999999530E+000 # Charge [system] +: 222.40000 -9.067986451016E-007 -8.267601943148E-001 -7.721539062698E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 222.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 222.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 222.60000 9.178263009833E+000 # Enuc +: 222.60000 -1.230886908130E+002 # Ecore +: 222.60000 4.686153420377E+001 # Ecoul +: 222.60000 -9.274962334376E+000 # Exc(1) +: 222.60000 0.000000000000E+000 # Exc(2) +: 222.60000 -7.632385593382E+001 # Etot +: 222.60000 5.349335197025E-009 # Eadded +: 222.60000 -9.999999999529E+000 # Charge [system] +: 222.60000 -9.067986404536E-007 -8.267601943512E-001 -6.931261966064E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 222.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 222.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 222.80000 9.178263009833E+000 # Enuc +: 222.80000 -1.230886908131E+002 # Ecore +: 222.80000 4.686153420380E+001 # Ecoul +: 222.80000 -9.274962334379E+000 # Exc(1) +: 222.80000 0.000000000000E+000 # Exc(2) +: 222.80000 -7.632385593381E+001 # Etot +: 222.80000 5.354095833354E-009 # Eadded +: 222.80000 -9.999999999529E+000 # Charge [system] +: 222.80000 -9.067986322210E-007 -8.267601943887E-001 -6.114663702151E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 223.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 223.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 223.00000 9.178263009833E+000 # Enuc +: 223.00000 -1.230886908131E+002 # Ecore +: 223.00000 4.686153420382E+001 # Ecoul +: 223.00000 -9.274962334380E+000 # Exc(1) +: 223.00000 0.000000000000E+000 # Exc(2) +: 223.00000 -7.632385593381E+001 # Etot +: 223.00000 5.358828047974E-009 # Eadded +: 223.00000 -9.999999999529E+000 # Charge [system] +: 223.00000 -9.067986216269E-007 -8.267601944260E-001 -5.274853224112E-007 # Dipole moment [system] +: 223.00000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 223.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 223.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 223.20000 9.178263009833E+000 # Enuc +: 223.20000 -1.230886908131E+002 # Ecore +: 223.20000 4.686153420385E+001 # Ecoul +: 223.20000 -9.274962334382E+000 # Exc(1) +: 223.20000 0.000000000000E+000 # Exc(2) +: 223.20000 -7.632385593380E+001 # Etot +: 223.20000 5.363617106013E-009 # Eadded +: 223.20000 -9.999999999529E+000 # Charge [system] +: 223.20000 -9.067986090640E-007 -8.267601944635E-001 -4.415027759261E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 223.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 223.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 223.40000 9.178263009833E+000 # Enuc +: 223.40000 -1.230886908131E+002 # Ecore +: 223.40000 4.686153420387E+001 # Ecoul +: 223.40000 -9.274962334384E+000 # Exc(1) +: 223.40000 0.000000000000E+000 # Exc(2) +: 223.40000 -7.632385593380E+001 # Etot +: 223.40000 5.368292477215E-009 # Eadded +: 223.40000 -9.999999999528E+000 # Charge [system] +: 223.40000 -9.067985945574E-007 -8.267601945010E-001 -3.538460356688E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 223.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 223.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 223.60000 9.178263009833E+000 # Enuc +: 223.60000 -1.230886908131E+002 # Ecore +: 223.60000 4.686153420389E+001 # Ecoul +: 223.60000 -9.274962334385E+000 # Exc(1) +: 223.60000 0.000000000000E+000 # Exc(2) +: 223.60000 -7.632385593379E+001 # Etot +: 223.60000 5.373038902690E-009 # Eadded +: 223.60000 -9.999999999528E+000 # Charge [system] +: 223.60000 -9.067985801005E-007 -8.267601945374E-001 -2.648487560560E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 223.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 223.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 223.80000 9.178263009833E+000 # Enuc +: 223.80000 -1.230886908131E+002 # Ecore +: 223.80000 4.686153420391E+001 # Ecoul +: 223.80000 -9.274962334386E+000 # Exc(1) +: 223.80000 0.000000000000E+000 # Exc(2) +: 223.80000 -7.632385593379E+001 # Etot +: 223.80000 5.377728484746E-009 # Eadded +: 223.80000 -9.999999999528E+000 # Charge [system] +: 223.80000 -9.067985657811E-007 -8.267601945736E-001 -1.748496783974E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 224.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 224.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 224.00000 9.178263009833E+000 # Enuc +: 224.00000 -1.230886908132E+002 # Ecore +: 224.00000 4.686153420393E+001 # Ecoul +: 224.00000 -9.274962334388E+000 # Exc(1) +: 224.00000 0.000000000000E+000 # Exc(2) +: 224.00000 -7.632385593378E+001 # Etot +: 224.00000 5.382460699366E-009 # Eadded +: 224.00000 -9.999999999528E+000 # Charge [system] +: 224.00000 -9.067985526571E-007 -8.267601946085E-001 -8.419132282898E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 224.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 224.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 224.20000 9.178263009833E+000 # Enuc +: 224.20000 -1.230886908132E+002 # Ecore +: 224.20000 4.686153420394E+001 # Ecoul +: 224.20000 -9.274962334387E+000 # Exc(1) +: 224.20000 0.000000000000E+000 # Exc(2) +: 224.20000 -7.632385593378E+001 # Etot +: 224.20000 5.387235546550E-009 # Eadded +: 224.20000 -9.999999999527E+000 # Charge [system] +: 224.20000 -9.067985408305E-007 -8.267601946421E-001 6.781298765562E-009 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 224.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 224.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 224.40000 9.178263009833E+000 # Enuc +: 224.40000 -1.230886908132E+002 # Ecore +: 224.40000 4.686153420396E+001 # Ecoul +: 224.40000 -9.274962334389E+000 # Exc(1) +: 224.40000 0.000000000000E+000 # Exc(2) +: 224.40000 -7.632385593377E+001 # Etot +: 224.40000 5.391939339461E-009 # Eadded +: 224.40000 -9.999999999527E+000 # Charge [system] +: 224.40000 -9.067985314297E-007 -8.267601946747E-001 9.772199970485E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 224.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 224.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 224.60000 9.178263009833E+000 # Enuc +: 224.60000 -1.230886908132E+002 # Ecore +: 224.60000 4.686153420397E+001 # Ecoul +: 224.60000 -9.274962334389E+000 # Exc(1) +: 224.60000 0.000000000000E+000 # Exc(2) +: 224.60000 -7.632385593377E+001 # Etot +: 224.60000 5.396685764936E-009 # Eadded +: 224.60000 -9.999999999527E+000 # Charge [system] +: 224.60000 -9.067985244708E-007 -8.267601947052E-001 1.882847455176E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 224.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 224.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 224.80000 9.178263009833E+000 # Enuc +: 224.80000 -1.230886908132E+002 # Ecore +: 224.80000 4.686153420398E+001 # Ecoul +: 224.80000 -9.274962334388E+000 # Exc(1) +: 224.80000 0.000000000000E+000 # Exc(2) +: 224.80000 -7.632385593376E+001 # Etot +: 224.80000 5.401474822975E-009 # Eadded +: 224.80000 -9.999999999527E+000 # Charge [system] +: 224.80000 -9.067985207996E-007 -8.267601947344E-001 2.781249564538E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 225.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 225.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 225.00000 9.178263009833E+000 # Enuc +: 225.00000 -1.230886908132E+002 # Ecore +: 225.00000 4.686153420399E+001 # Ecoul +: 225.00000 -9.274962334390E+000 # Exc(1) +: 225.00000 0.000000000000E+000 # Exc(2) +: 225.00000 -7.632385593376E+001 # Etot +: 225.00000 5.406235459304E-009 # Eadded +: 225.00000 -9.999999999526E+000 # Charge [system] +: 225.00000 -9.067985200117E-007 -8.267601947617E-001 3.669008267115E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 225.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 225.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 225.20000 9.178263009833E+000 # Enuc +: 225.20000 -1.230886908132E+002 # Ecore +: 225.20000 4.686153420399E+001 # Ecoul +: 225.20000 -9.274962334387E+000 # Exc(1) +: 225.20000 0.000000000000E+000 # Exc(2) +: 225.20000 -7.632385593375E+001 # Etot +: 225.20000 5.410996095634E-009 # Eadded +: 225.20000 -9.999999999526E+000 # Charge [system] +: 225.20000 -9.067985223712E-007 -8.267601947866E-001 4.542746263668E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 225.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 225.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 225.40000 9.178263009833E+000 # Enuc +: 225.40000 -1.230886908132E+002 # Ecore +: 225.40000 4.686153420401E+001 # Ecoul +: 225.40000 -9.274962334389E+000 # Exc(1) +: 225.40000 0.000000000000E+000 # Exc(2) +: 225.40000 -7.632385593375E+001 # Etot +: 225.40000 5.415699888545E-009 # Eadded +: 225.40000 -9.999999999526E+000 # Charge [system] +: 225.40000 -9.067985276755E-007 -8.267601948102E-001 5.399139789589E-007 # Dipole moment [system] +: 225.40000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 225.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 225.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 225.60000 9.178263009833E+000 # Enuc +: 225.60000 -1.230886908132E+002 # Ecore +: 225.60000 4.686153420401E+001 # Ecoul +: 225.60000 -9.274962334388E+000 # Exc(1) +: 225.60000 0.000000000000E+000 # Exc(2) +: 225.60000 -7.632385593374E+001 # Etot +: 225.60000 5.420460524874E-009 # Eadded +: 225.60000 -9.999999999526E+000 # Charge [system] +: 225.60000 -9.067985355310E-007 -8.267601948310E-001 6.234931330538E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 225.80000 ### Estimated time remaining: 5 second(s) ### +: 225.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 225.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 225.80000 9.178263009833E+000 # Enuc +: 225.80000 -1.230886908132E+002 # Ecore +: 225.80000 4.686153420401E+001 # Ecoul +: 225.80000 -9.274962334386E+000 # Exc(1) +: 225.80000 0.000000000000E+000 # Exc(2) +: 225.80000 -7.632385593374E+001 # Etot +: 225.80000 5.425164317785E-009 # Eadded +: 225.80000 -9.999999999525E+000 # Charge [system] +: 225.80000 -9.067985453366E-007 -8.267601948499E-001 7.046941987867E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 226.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 226.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 226.00000 9.178263009833E+000 # Enuc +: 226.00000 -1.230886908132E+002 # Ecore +: 226.00000 4.686153420402E+001 # Ecoul +: 226.00000 -9.274962334389E+000 # Exc(1) +: 226.00000 0.000000000000E+000 # Exc(2) +: 226.00000 -7.632385593373E+001 # Etot +: 226.00000 5.429953375824E-009 # Eadded +: 226.00000 -9.999999999525E+000 # Charge [system] +: 226.00000 -9.067985567270E-007 -8.267601948668E-001 7.832083538929E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 226.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 226.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 226.20000 9.178263009833E+000 # Enuc +: 226.20000 -1.230886908132E+002 # Ecore +: 226.20000 4.686153420401E+001 # Ecoul +: 226.20000 -9.274962334385E+000 # Exc(1) +: 226.20000 0.000000000000E+000 # Exc(2) +: 226.20000 -7.632385593373E+001 # Etot +: 226.20000 5.434600325316E-009 # Eadded +: 226.20000 -9.999999999525E+000 # Charge [system] +: 226.20000 -9.067985687719E-007 -8.267601948809E-001 8.587370235111E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 226.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 226.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 226.40000 9.178263009833E+000 # Enuc +: 226.40000 -1.230886908132E+002 # Ecore +: 226.40000 4.686153420402E+001 # Ecoul +: 226.40000 -9.274962334387E+000 # Exc(1) +: 226.40000 0.000000000000E+000 # Exc(2) +: 226.40000 -7.632385593373E+001 # Etot +: 226.40000 5.439389383355E-009 # Eadded +: 226.40000 -9.999999999525E+000 # Charge [system] +: 226.40000 -9.067985811249E-007 -8.267601948933E-001 9.309930126815E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 226.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 226.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 226.60000 9.178263009833E+000 # Enuc +: 226.60000 -1.230886908132E+002 # Ecore +: 226.60000 4.686153420402E+001 # Ecoul +: 226.60000 -9.274962334385E+000 # Exc(1) +: 226.60000 0.000000000000E+000 # Exc(2) +: 226.60000 -7.632385593372E+001 # Etot +: 226.60000 5.444135808830E-009 # Eadded +: 226.60000 -9.999999999524E+000 # Charge [system] +: 226.60000 -9.067985925820E-007 -8.267601949031E-001 9.997015971102E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 226.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 226.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 226.80000 9.178263009833E+000 # Enuc +: 226.80000 -1.230886908132E+002 # Ecore +: 226.80000 4.686153420402E+001 # Ecoul +: 226.80000 -9.274962334384E+000 # Exc(1) +: 226.80000 0.000000000000E+000 # Exc(2) +: 226.80000 -7.632385593372E+001 # Etot +: 226.80000 5.448896445159E-009 # Eadded +: 226.80000 -9.999999999524E+000 # Charge [system] +: 226.80000 -9.067986024760E-007 -8.267601949105E-001 1.064601571952E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 227.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 227.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 227.00000 9.178263009833E+000 # Enuc +: 227.00000 -1.230886908132E+002 # Ecore +: 227.00000 4.686153420402E+001 # Ecoul +: 227.00000 -9.274962334386E+000 # Exc(1) +: 227.00000 0.000000000000E+000 # Exc(2) +: 227.00000 -7.632385593371E+001 # Etot +: 227.00000 5.453657081489E-009 # Eadded +: 227.00000 -9.999999999524E+000 # Charge [system] +: 227.00000 -9.067986099308E-007 -8.267601949161E-001 1.125446240217E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 227.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 227.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 227.20000 9.178263009833E+000 # Enuc +: 227.20000 -1.230886908132E+002 # Ecore +: 227.20000 4.686153420402E+001 # Ecoul +: 227.20000 -9.274962334382E+000 # Exc(1) +: 227.20000 0.000000000000E+000 # Exc(2) +: 227.20000 -7.632385593371E+001 # Etot +: 227.20000 5.458346663545E-009 # Eadded +: 227.20000 -9.999999999524E+000 # Charge [system] +: 227.20000 -9.067986149321E-007 -8.267601949187E-001 1.182004351881E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 227.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 227.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 227.40000 9.178263009833E+000 # Enuc +: 227.40000 -1.230886908132E+002 # Ecore +: 227.40000 4.686153420402E+001 # Ecoul +: 227.40000 -9.274962334384E+000 # Exc(1) +: 227.40000 0.000000000000E+000 # Exc(2) +: 227.40000 -7.632385593370E+001 # Etot +: 227.40000 5.463178354148E-009 # Eadded +: 227.40000 -9.999999999523E+000 # Charge [system] +: 227.40000 -9.067986176659E-007 -8.267601949196E-001 1.234060985661E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 227.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 227.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 227.60000 9.178263009833E+000 # Enuc +: 227.60000 -1.230886908132E+002 # Ecore +: 227.60000 4.686153420402E+001 # Ecoul +: 227.60000 -9.274962334383E+000 # Exc(1) +: 227.60000 0.000000000000E+000 # Exc(2) +: 227.60000 -7.632385593370E+001 # Etot +: 227.60000 5.467811092785E-009 # Eadded +: 227.60000 -9.999999999523E+000 # Charge [system] +: 227.60000 -9.067986164371E-007 -8.267601949180E-001 1.281418362173E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 227.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 227.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 227.80000 9.178263009833E+000 # Enuc +: 227.80000 -1.230886908132E+002 # Ecore +: 227.80000 4.686153420401E+001 # Ecoul +: 227.80000 -9.274962334381E+000 # Exc(1) +: 227.80000 0.000000000000E+000 # Exc(2) +: 227.80000 -7.632385593369E+001 # Etot +: 227.80000 5.472614361679E-009 # Eadded +: 227.80000 -9.999999999523E+000 # Charge [system] +: 227.80000 -9.067986122643E-007 -8.267601949139E-001 1.323896596544E-006 # Dipole moment [system] +: 227.80000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 228.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 228.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 228.00000 9.178263009833E+000 # Enuc +: 228.00000 -1.230886908132E+002 # Ecore +: 228.00000 4.686153420401E+001 # Ecoul +: 228.00000 -9.274962334382E+000 # Exc(1) +: 228.00000 0.000000000000E+000 # Exc(2) +: 228.00000 -7.632385593369E+001 # Etot +: 228.00000 5.477332365444E-009 # Eadded +: 228.00000 -9.999999999523E+000 # Charge [system] +: 228.00000 -9.067986047490E-007 -8.267601949080E-001 1.361334382090E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 228.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 228.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 228.20000 9.178263009833E+000 # Enuc +: 228.20000 -1.230886908131E+002 # Ecore +: 228.20000 4.686153420401E+001 # Ecoul +: 228.20000 -9.274962334380E+000 # Exc(1) +: 228.20000 0.000000000000E+000 # Exc(2) +: 228.20000 -7.632385593368E+001 # Etot +: 228.20000 5.482107212629E-009 # Eadded +: 228.20000 -9.999999999523E+000 # Charge [system] +: 228.20000 -9.067985939842E-007 -8.267601948994E-001 1.393589600656E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 228.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 228.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 228.40000 9.178263009833E+000 # Enuc +: 228.40000 -1.230886908131E+002 # Ecore +: 228.40000 4.686153420400E+001 # Ecoul +: 228.40000 -9.274962334380E+000 # Exc(1) +: 228.40000 0.000000000000E+000 # Exc(2) +: 228.40000 -7.632385593368E+001 # Etot +: 228.40000 5.486782583830E-009 # Eadded +: 228.40000 -9.999999999522E+000 # Charge [system] +: 228.40000 -9.067985802779E-007 -8.267601948889E-001 1.420539866196E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 228.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 228.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 228.60000 9.178263009833E+000 # Enuc +: 228.60000 -1.230886908131E+002 # Ecore +: 228.60000 4.686153420400E+001 # Ecoul +: 228.60000 -9.274962334380E+000 # Exc(1) +: 228.60000 0.000000000000E+000 # Exc(2) +: 228.60000 -7.632385593367E+001 # Etot +: 228.60000 5.491457955031E-009 # Eadded +: 228.60000 -9.999999999522E+000 # Charge [system] +: 228.60000 -9.067985642437E-007 -8.267601948762E-001 1.442082987559E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 228.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 228.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 228.80000 9.178263009833E+000 # Enuc +: 228.80000 -1.230886908131E+002 # Ecore +: 228.80000 4.686153420399E+001 # Ecoul +: 228.80000 -9.274962334378E+000 # Exc(1) +: 228.80000 0.000000000000E+000 # Exc(2) +: 228.80000 -7.632385593367E+001 # Etot +: 228.80000 5.496204380506E-009 # Eadded +: 228.80000 -9.999999999522E+000 # Charge [system] +: 228.80000 -9.067985470111E-007 -8.267601948610E-001 1.458137352009E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 229.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 229.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 229.00000 9.178263009833E+000 # Enuc +: 229.00000 -1.230886908131E+002 # Ecore +: 229.00000 4.686153420398E+001 # Ecoul +: 229.00000 -9.274962334377E+000 # Exc(1) +: 229.00000 0.000000000000E+000 # Exc(2) +: 229.00000 -7.632385593366E+001 # Etot +: 229.00000 5.500936595126E-009 # Eadded +: 229.00000 -9.999999999522E+000 # Charge [system] +: 229.00000 -9.067985287725E-007 -8.267601948441E-001 1.468642240392E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 229.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 229.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 229.20000 9.178263009833E+000 # Enuc +: 229.20000 -1.230886908131E+002 # Ecore +: 229.20000 4.686153420397E+001 # Ecoul +: 229.20000 -9.274962334377E+000 # Exc(1) +: 229.20000 0.000000000000E+000 # Exc(2) +: 229.20000 -7.632385593366E+001 # Etot +: 229.20000 5.505597755473E-009 # Eadded +: 229.20000 -9.999999999521E+000 # Charge [system] +: 229.20000 -9.067985099184E-007 -8.267601948249E-001 1.473558052644E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 229.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 229.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 229.40000 9.178263009833E+000 # Enuc +: 229.40000 -1.230886908131E+002 # Ecore +: 229.40000 4.686153420395E+001 # Ecoul +: 229.40000 -9.274962334374E+000 # Exc(1) +: 229.40000 0.000000000000E+000 # Exc(2) +: 229.40000 -7.632385593365E+001 # Etot +: 229.40000 5.510358391803E-009 # Eadded +: 229.40000 -9.999999999521E+000 # Charge [system] +: 229.40000 -9.067984928324E-007 -8.267601948036E-001 1.472866460747E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 229.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 229.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 229.60000 9.178263009833E+000 # Enuc +: 229.60000 -1.230886908131E+002 # Ecore +: 229.60000 4.686153420394E+001 # Ecoul +: 229.60000 -9.274962334374E+000 # Exc(1) +: 229.60000 0.000000000000E+000 # Exc(2) +: 229.60000 -7.632385593365E+001 # Etot +: 229.60000 5.515062184713E-009 # Eadded +: 229.60000 -9.999999999521E+000 # Charge [system] +: 229.60000 -9.067984765080E-007 -8.267601947808E-001 1.466570473529E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 229.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 229.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 229.80000 9.178263009833E+000 # Enuc +: 229.80000 -1.230886908130E+002 # Ecore +: 229.80000 4.686153420392E+001 # Ecoul +: 229.80000 -9.274962334371E+000 # Exc(1) +: 229.80000 0.000000000000E+000 # Exc(2) +: 229.80000 -7.632385593364E+001 # Etot +: 229.80000 5.519822821043E-009 # Eadded +: 229.80000 -9.999999999521E+000 # Charge [system] +: 229.80000 -9.067984627231E-007 -8.267601947556E-001 1.454694421549E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 230.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 230.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 230.00000 9.178263009833E+000 # Enuc +: 230.00000 -1.230886908130E+002 # Ecore +: 230.00000 4.686153420390E+001 # Ecoul +: 230.00000 -9.274962334369E+000 # Exc(1) +: 230.00000 0.000000000000E+000 # Exc(2) +: 230.00000 -7.632385593364E+001 # Etot +: 230.00000 5.524569246518E-009 # Eadded +: 230.00000 -9.999999999520E+000 # Charge [system] +: 230.00000 -9.067984515115E-007 -8.267601947290E-001 1.437283871754E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 230.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 230.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 230.20000 9.178263009833E+000 # Enuc +: 230.20000 -1.230886908130E+002 # Ecore +: 230.20000 4.686153420389E+001 # Ecoul +: 230.20000 -9.274962334369E+000 # Exc(1) +: 230.20000 0.000000000000E+000 # Exc(2) +: 230.20000 -7.632385593364E+001 # Etot +: 230.20000 5.529344093702E-009 # Eadded +: 230.20000 -9.999999999520E+000 # Charge [system] +: 230.20000 -9.067984434827E-007 -8.267601947008E-001 1.414405446184E-006 # Dipole moment [system] +: 230.20000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 230.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 230.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 230.40000 9.178263009833E+000 # Enuc +: 230.40000 -1.230886908130E+002 # Ecore +: 230.40000 4.686153420386E+001 # Ecoul +: 230.40000 -9.274962334364E+000 # Exc(1) +: 230.40000 0.000000000000E+000 # Exc(2) +: 230.40000 -7.632385593363E+001 # Etot +: 230.40000 5.534033675758E-009 # Eadded +: 230.40000 -9.999999999520E+000 # Charge [system] +: 230.40000 -9.067984392795E-007 -8.267601946708E-001 1.386146567187E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 230.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 230.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 230.60000 9.178263009833E+000 # Enuc +: 230.60000 -1.230886908129E+002 # Ecore +: 230.60000 4.686153420384E+001 # Ecoul +: 230.60000 -9.274962334364E+000 # Exc(1) +: 230.60000 0.000000000000E+000 # Exc(2) +: 230.60000 -7.632385593363E+001 # Etot +: 230.60000 5.538765890378E-009 # Eadded +: 230.60000 -9.999999999520E+000 # Charge [system] +: 230.60000 -9.067984388927E-007 -8.267601946401E-001 1.352615125181E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 230.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 230.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 230.80000 9.178263009833E+000 # Enuc +: 230.80000 -1.230886908129E+002 # Ecore +: 230.80000 4.686153420381E+001 # Ecoul +: 230.80000 -9.274962334360E+000 # Exc(1) +: 230.80000 0.000000000000E+000 # Exc(2) +: 230.80000 -7.632385593362E+001 # Etot +: 230.80000 5.543569159272E-009 # Eadded +: 230.80000 -9.999999999519E+000 # Charge [system] +: 230.80000 -9.067984427886E-007 -8.267601946077E-001 1.313939065379E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 231.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 231.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 231.00000 9.178263009833E+000 # Enuc +: 231.00000 -1.230886908129E+002 # Ecore +: 231.00000 4.686153420378E+001 # Ecoul +: 231.00000 -9.274962334356E+000 # Exc(1) +: 231.00000 0.000000000000E+000 # Exc(2) +: 231.00000 -7.632385593362E+001 # Etot +: 231.00000 5.548230319619E-009 # Eadded +: 231.00000 -9.999999999519E+000 # Charge [system] +: 231.00000 -9.067984499608E-007 -8.267601945745E-001 1.270265901365E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 231.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 231.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 231.20000 9.178263009833E+000 # Enuc +: 231.20000 -1.230886908128E+002 # Ecore +: 231.20000 4.686153420376E+001 # Ecoul +: 231.20000 -9.274962334356E+000 # Exc(1) +: 231.20000 0.000000000000E+000 # Exc(2) +: 231.20000 -7.632385593361E+001 # Etot +: 231.20000 5.552934112529E-009 # Eadded +: 231.20000 -9.999999999519E+000 # Charge [system] +: 231.20000 -9.067984603875E-007 -8.267601945408E-001 1.221762150962E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 231.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 231.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 231.40000 9.178263009833E+000 # Enuc +: 231.40000 -1.230886908128E+002 # Ecore +: 231.40000 4.686153420372E+001 # Ecoul +: 231.40000 -9.274962334350E+000 # Exc(1) +: 231.40000 0.000000000000E+000 # Exc(2) +: 231.40000 -7.632385593361E+001 # Etot +: 231.40000 5.557694748859E-009 # Eadded +: 231.40000 -9.999999999519E+000 # Charge [system] +: 231.40000 -9.067984735947E-007 -8.267601945059E-001 1.168612701850E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 231.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 231.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 231.60000 9.178263009833E+000 # Enuc +: 231.60000 -1.230886908128E+002 # Ecore +: 231.60000 4.686153420370E+001 # Ecoul +: 231.60000 -9.274962334350E+000 # Exc(1) +: 231.60000 0.000000000000E+000 # Exc(2) +: 231.60000 -7.632385593360E+001 # Etot +: 231.60000 5.562426963479E-009 # Eadded +: 231.60000 -9.999999999518E+000 # Charge [system] +: 231.60000 -9.067984891423E-007 -8.267601944714E-001 1.111020107202E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 231.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 231.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 231.80000 9.178263009833E+000 # Enuc +: 231.80000 -1.230886908128E+002 # Ecore +: 231.80000 4.686153420367E+001 # Ecoul +: 231.80000 -9.274962334346E+000 # Exc(1) +: 231.80000 0.000000000000E+000 # Exc(2) +: 231.80000 -7.632385593360E+001 # Etot +: 231.80000 5.567073912971E-009 # Eadded +: 231.80000 -9.999999999518E+000 # Charge [system] +: 231.80000 -9.067985058025E-007 -8.267601944363E-001 1.049203812060E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 232.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 232.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 232.00000 9.178263009833E+000 # Enuc +: 232.00000 -1.230886908127E+002 # Ecore +: 232.00000 4.686153420364E+001 # Ecoul +: 232.00000 -9.274962334342E+000 # Exc(1) +: 232.00000 0.000000000000E+000 # Exc(2) +: 232.00000 -7.632385593359E+001 # Etot +: 232.00000 5.571777705882E-009 # Eadded +: 232.00000 -9.999999999518E+000 # Charge [system] +: 232.00000 -9.067985238718E-007 -8.267601944013E-001 9.833993192536E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 232.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 232.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 232.20000 9.178263009833E+000 # Enuc +: 232.20000 -1.230886908127E+002 # Ecore +: 232.20000 4.686153420362E+001 # Ecoul +: 232.20000 -9.274962334342E+000 # Exc(1) +: 232.20000 0.000000000000E+000 # Exc(2) +: 232.20000 -7.632385593359E+001 # Etot +: 232.20000 5.576524131357E-009 # Eadded +: 232.20000 -9.999999999518E+000 # Charge [system] +: 232.20000 -9.067985413444E-007 -8.267601943671E-001 9.138572912904E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 232.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 232.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 232.40000 9.178263009833E+000 # Enuc +: 232.40000 -1.230886908127E+002 # Ecore +: 232.40000 4.686153420358E+001 # Ecoul +: 232.40000 -9.274962334335E+000 # Exc(1) +: 232.40000 0.000000000000E+000 # Exc(2) +: 232.40000 -7.632385593358E+001 # Etot +: 232.40000 5.581242135122E-009 # Eadded +: 232.40000 -9.999999999517E+000 # Charge [system] +: 232.40000 -9.067985588779E-007 -8.267601943328E-001 8.408425958063E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 232.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 232.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 232.60000 9.178263009833E+000 # Enuc +: 232.60000 -1.230886908126E+002 # Ecore +: 232.60000 4.686153420356E+001 # Ecoul +: 232.60000 -9.274962334335E+000 # Exc(1) +: 232.60000 0.000000000000E+000 # Exc(2) +: 232.60000 -7.632385593358E+001 # Etot +: 232.60000 5.586002771452E-009 # Eadded +: 232.60000 -9.999999999517E+000 # Charge [system] +: 232.60000 -9.067985742856E-007 -8.267601942999E-001 7.646332966531E-007 # Dipole moment [system] +: 232.60000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 232.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 232.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 232.80000 9.178263009833E+000 # Enuc +: 232.80000 -1.230886908126E+002 # Ecore +: 232.80000 4.686153420353E+001 # Ecoul +: 232.80000 -9.274962334331E+000 # Exc(1) +: 232.80000 0.000000000000E+000 # Exc(2) +: 232.80000 -7.632385593357E+001 # Etot +: 232.80000 5.590663931798E-009 # Eadded +: 232.80000 -9.999999999517E+000 # Charge [system] +: 232.80000 -9.067985871481E-007 -8.267601942678E-001 6.855195939991E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 233.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 233.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 233.00000 9.178263009833E+000 # Enuc +: 233.00000 -1.230886908126E+002 # Ecore +: 233.00000 4.686153420350E+001 # Ecoul +: 233.00000 -9.274962334328E+000 # Exc(1) +: 233.00000 0.000000000000E+000 # Exc(2) +: 233.00000 -7.632385593357E+001 # Etot +: 233.00000 5.595481411547E-009 # Eadded +: 233.00000 -9.999999999517E+000 # Charge [system] +: 233.00000 -9.067985975005E-007 -8.267601942368E-001 6.038027210565E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 233.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 233.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 233.20000 9.178263009833E+000 # Enuc +: 233.20000 -1.230886908126E+002 # Ecore +: 233.20000 4.686153420348E+001 # Ecoul +: 233.20000 -9.274962334328E+000 # Exc(1) +: 233.20000 0.000000000000E+000 # Exc(2) +: 233.20000 -7.632385593356E+001 # Etot +: 233.20000 5.600156782748E-009 # Eadded +: 233.20000 -9.999999999516E+000 # Charge [system] +: 233.20000 -9.067986049280E-007 -8.267601942078E-001 5.197937958532E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 233.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 233.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 233.40000 9.178263009833E+000 # Enuc +: 233.40000 -1.230886908125E+002 # Ecore +: 233.40000 4.686153420345E+001 # Ecoul +: 233.40000 -9.274962334323E+000 # Exc(1) +: 233.40000 0.000000000000E+000 # Exc(2) +: 233.40000 -7.632385593356E+001 # Etot +: 233.40000 5.604917419078E-009 # Eadded +: 233.40000 -9.999999999516E+000 # Charge [system] +: 233.40000 -9.067986093595E-007 -8.267601941798E-001 4.338126371613E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 233.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 233.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 233.60000 9.178263009833E+000 # Enuc +: 233.60000 -1.230886908125E+002 # Ecore +: 233.60000 4.686153420344E+001 # Ecoul +: 233.60000 -9.274962334323E+000 # Exc(1) +: 233.60000 0.000000000000E+000 # Exc(2) +: 233.60000 -7.632385593356E+001 # Etot +: 233.60000 5.609678055407E-009 # Eadded +: 233.60000 -9.999999999516E+000 # Charge [system] +: 233.60000 -9.067986105426E-007 -8.267601941541E-001 3.461865468469E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 233.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 233.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 233.80000 9.178263009833E+000 # Enuc +: 233.80000 -1.230886908125E+002 # Ecore +: 233.80000 4.686153420341E+001 # Ecoul +: 233.80000 -9.274962334320E+000 # Exc(1) +: 233.80000 0.000000000000E+000 # Exc(2) +: 233.80000 -7.632385593355E+001 # Etot +: 233.80000 5.614452902591E-009 # Eadded +: 233.80000 -9.999999999516E+000 # Charge [system] +: 233.80000 -9.067986078259E-007 -8.267601941305E-001 2.572490634714E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 234.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 234.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 234.00000 9.178263009833E+000 # Enuc +: 234.00000 -1.230886908125E+002 # Ecore +: 234.00000 4.686153420340E+001 # Ecoul +: 234.00000 -9.274962334318E+000 # Exc(1) +: 234.00000 0.000000000000E+000 # Exc(2) +: 234.00000 -7.632385593355E+001 # Etot +: 234.00000 5.619114062938E-009 # Eadded +: 234.00000 -9.999999999515E+000 # Charge [system] +: 234.00000 -9.067986029867E-007 -8.267601941087E-001 1.673386938629E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 234.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 234.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 234.20000 9.178263009833E+000 # Enuc +: 234.20000 -1.230886908124E+002 # Ecore +: 234.20000 4.686153420338E+001 # Ecoul +: 234.20000 -9.274962334317E+000 # Exc(1) +: 234.20000 0.000000000000E+000 # Exc(2) +: 234.20000 -7.632385593354E+001 # Etot +: 234.20000 5.623860488413E-009 # Eadded +: 234.20000 -9.999999999515E+000 # Charge [system] +: 234.20000 -9.067985954870E-007 -8.267601940897E-001 7.679762376601E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 234.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 234.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 234.40000 9.178263009833E+000 # Enuc +: 234.40000 -1.230886908124E+002 # Ecore +: 234.40000 4.686153420337E+001 # Ecoul +: 234.40000 -9.274962334315E+000 # Exc(1) +: 234.40000 0.000000000000E+000 # Exc(2) +: 234.40000 -7.632385593354E+001 # Etot +: 234.40000 5.628592703033E-009 # Eadded +: 234.40000 -9.999999999515E+000 # Charge [system] +: 234.40000 -9.067985855148E-007 -8.267601940729E-001 -1.402958437192E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 234.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 234.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 234.60000 9.178263009833E+000 # Enuc +: 234.60000 -1.230886908124E+002 # Ecore +: 234.60000 4.686153420335E+001 # Ecoul +: 234.60000 -9.274962334313E+000 # Exc(1) +: 234.60000 0.000000000000E+000 # Exc(2) +: 234.60000 -7.632385593353E+001 # Etot +: 234.60000 5.633310706799E-009 # Eadded +: 234.60000 -9.999999999515E+000 # Charge [system] +: 234.60000 -9.067985745798E-007 -8.267601940588E-001 -1.047973024258E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 234.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 234.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 234.80000 9.178263009833E+000 # Enuc +: 234.80000 -1.230886908124E+002 # Ecore +: 234.80000 4.686153420334E+001 # Ecoul +: 234.80000 -9.274962334313E+000 # Exc(1) +: 234.80000 0.000000000000E+000 # Exc(2) +: 234.80000 -7.632385593353E+001 # Etot +: 234.80000 5.638071343128E-009 # Eadded +: 234.80000 -9.999999999514E+000 # Charge [system] +: 234.80000 -9.067985624799E-007 -8.267601940477E-001 -1.951601518278E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 235.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 235.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 235.00000 9.178263009833E+000 # Enuc +: 235.00000 -1.230886908124E+002 # Ecore +: 235.00000 4.686153420333E+001 # Ecoul +: 235.00000 -9.274962334311E+000 # Exc(1) +: 235.00000 0.000000000000E+000 # Exc(2) +: 235.00000 -7.632385593352E+001 # Etot +: 235.00000 5.642789346894E-009 # Eadded +: 235.00000 -9.999999999514E+000 # Charge [system] +: 235.00000 -9.067985506026E-007 -8.267601940389E-001 -2.847743171943E-007 # Dipole moment [system] +: 235.00000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 235.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 235.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 235.20000 9.178263009833E+000 # Enuc +: 235.20000 -1.230886908124E+002 # Ecore +: 235.20000 4.686153420333E+001 # Ecoul +: 235.20000 -9.274962334310E+000 # Exc(1) +: 235.20000 0.000000000000E+000 # Exc(2) +: 235.20000 -7.632385593352E+001 # Etot +: 235.20000 5.647564194078E-009 # Eadded +: 235.20000 -9.999999999514E+000 # Charge [system] +: 235.20000 -9.067985397874E-007 -8.267601940334E-001 -3.732988560223E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 235.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 235.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 235.40000 9.178263009833E+000 # Enuc +: 235.40000 -1.230886908124E+002 # Ecore +: 235.40000 4.686153420332E+001 # Ecoul +: 235.40000 -9.274962334310E+000 # Exc(1) +: 235.40000 0.000000000000E+000 # Exc(2) +: 235.40000 -7.632385593351E+001 # Etot +: 235.40000 5.652282197843E-009 # Eadded +: 235.40000 -9.999999999514E+000 # Charge [system] +: 235.40000 -9.067985301207E-007 -8.267601940308E-001 -4.603969947246E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 235.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 235.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 235.60000 9.178263009833E+000 # Enuc +: 235.60000 -1.230886908123E+002 # Ecore +: 235.60000 4.686153420331E+001 # Ecoul +: 235.60000 -9.274962334307E+000 # Exc(1) +: 235.60000 0.000000000000E+000 # Exc(2) +: 235.60000 -7.632385593351E+001 # Etot +: 235.60000 5.657042834173E-009 # Eadded +: 235.60000 -9.999999999513E+000 # Charge [system] +: 235.60000 -9.067985226697E-007 -8.267601940309E-001 -5.457374093246E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 235.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 235.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 235.80000 9.178263009833E+000 # Enuc +: 235.80000 -1.230886908123E+002 # Ecore +: 235.80000 4.686153420332E+001 # Ecoul +: 235.80000 -9.274962334309E+000 # Exc(1) +: 235.80000 0.000000000000E+000 # Exc(2) +: 235.80000 -7.632385593350E+001 # Etot +: 235.80000 5.661746627084E-009 # Eadded +: 235.80000 -9.999999999513E+000 # Charge [system] +: 235.80000 -9.067985178257E-007 -8.267601940345E-001 -6.289954872065E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 236.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 236.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 236.00000 9.178263009833E+000 # Enuc +: 236.00000 -1.230886908123E+002 # Ecore +: 236.00000 4.686153420332E+001 # Ecoul +: 236.00000 -9.274962334307E+000 # Exc(1) +: 236.00000 0.000000000000E+000 # Exc(2) +: 236.00000 -7.632385593350E+001 # Etot +: 236.00000 5.666478841704E-009 # Eadded +: 236.00000 -9.999999999513E+000 # Charge [system] +: 236.00000 -9.067985156875E-007 -8.267601940406E-001 -7.098545607058E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 236.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 236.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 236.20000 9.178263009833E+000 # Enuc +: 236.20000 -1.230886908123E+002 # Ecore +: 236.20000 4.686153420332E+001 # Ecoul +: 236.20000 -9.274962334306E+000 # Exc(1) +: 236.20000 0.000000000000E+000 # Exc(2) +: 236.20000 -7.632385593349E+001 # Etot +: 236.20000 5.671196845469E-009 # Eadded +: 236.20000 -9.999999999513E+000 # Charge [system] +: 236.20000 -9.067985168979E-007 -8.267601940500E-001 -7.880071121591E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 236.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 236.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 236.40000 9.178263009833E+000 # Enuc +: 236.40000 -1.230886908123E+002 # Ecore +: 236.40000 4.686153420333E+001 # Ecoul +: 236.40000 -9.274962334308E+000 # Exc(1) +: 236.40000 0.000000000000E+000 # Exc(2) +: 236.40000 -7.632385593349E+001 # Etot +: 236.40000 5.675971692654E-009 # Eadded +: 236.40000 -9.999999999512E+000 # Charge [system] +: 236.40000 -9.067985206141E-007 -8.267601940625E-001 -8.631559431285E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 236.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 236.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 236.60000 9.178263009833E+000 # Enuc +: 236.60000 -1.230886908123E+002 # Ecore +: 236.60000 4.686153420333E+001 # Ecoul +: 236.60000 -9.274962334305E+000 # Exc(1) +: 236.60000 0.000000000000E+000 # Exc(2) +: 236.60000 -7.632385593348E+001 # Etot +: 236.60000 5.680732328983E-009 # Eadded +: 236.60000 -9.999999999512E+000 # Charge [system] +: 236.60000 -9.067985279046E-007 -8.267601940774E-001 -9.350153045690E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 236.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 236.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 236.80000 9.178263009833E+000 # Enuc +: 236.80000 -1.230886908123E+002 # Ecore +: 236.80000 4.686153420334E+001 # Ecoul +: 236.80000 -9.274962334308E+000 # Exc(1) +: 236.80000 0.000000000000E+000 # Exc(2) +: 236.80000 -7.632385593348E+001 # Etot +: 236.80000 5.685407700184E-009 # Eadded +: 236.80000 -9.999999999512E+000 # Charge [system] +: 236.80000 -9.067985374085E-007 -8.267601940959E-001 -1.003311983774E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 237.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 237.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 237.00000 9.178263009833E+000 # Enuc +: 237.00000 -1.230886908124E+002 # Ecore +: 237.00000 4.686153420335E+001 # Ecoul +: 237.00000 -9.274962334307E+000 # Exc(1) +: 237.00000 0.000000000000E+000 # Exc(2) +: 237.00000 -7.632385593347E+001 # Etot +: 237.00000 5.690210969078E-009 # Eadded +: 237.00000 -9.999999999512E+000 # Charge [system] +: 237.00000 -9.067985494104E-007 -8.267601941166E-001 -1.067786342797E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 237.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 237.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 237.20000 9.178263009833E+000 # Enuc +: 237.20000 -1.230886908124E+002 # Ecore +: 237.20000 4.686153420336E+001 # Ecoul +: 237.20000 -9.274962334307E+000 # Exc(1) +: 237.20000 0.000000000000E+000 # Exc(2) +: 237.20000 -7.632385593347E+001 # Etot +: 237.20000 5.694971605408E-009 # Eadded +: 237.20000 -9.999999999511E+000 # Charge [system] +: 237.20000 -9.067985633217E-007 -8.267601941401E-001 -1.128193305404E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 237.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 237.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 237.40000 9.178263009833E+000 # Enuc +: 237.40000 -1.230886908124E+002 # Ecore +: 237.40000 4.686153420339E+001 # Ecoul +: 237.40000 -9.274962334310E+000 # Exc(1) +: 237.40000 0.000000000000E+000 # Exc(2) +: 237.40000 -7.632385593347E+001 # Etot +: 237.40000 5.699646976609E-009 # Eadded +: 237.40000 -9.999999999511E+000 # Charge [system] +: 237.40000 -9.067985780048E-007 -8.267601941666E-001 -1.184303289701E-006 # Dipole moment [system] +: 237.40000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 237.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 237.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 237.60000 9.178263009833E+000 # Enuc +: 237.60000 -1.230886908124E+002 # Ecore +: 237.60000 4.686153420339E+001 # Ecoul +: 237.60000 -9.274962334308E+000 # Exc(1) +: 237.60000 0.000000000000E+000 # Exc(2) +: 237.60000 -7.632385593346E+001 # Etot +: 237.60000 5.704421823793E-009 # Eadded +: 237.60000 -9.999999999511E+000 # Charge [system] +: 237.60000 -9.067985928567E-007 -8.267601941947E-001 -1.235903078502E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 237.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 237.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 237.80000 9.178263009833E+000 # Enuc +: 237.80000 -1.230886908124E+002 # Ecore +: 237.80000 4.686153420342E+001 # Ecoul +: 237.80000 -9.274962334312E+000 # Exc(1) +: 237.80000 0.000000000000E+000 # Exc(2) +: 237.80000 -7.632385593346E+001 # Etot +: 237.80000 5.709111405849E-009 # Eadded +: 237.80000 -9.999999999511E+000 # Charge [system] +: 237.80000 -9.067986078174E-007 -8.267601942259E-001 -1.282796630386E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 238.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 238.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 238.00000 9.178263009833E+000 # Enuc +: 238.00000 -1.230886908124E+002 # Ecore +: 238.00000 4.686153420344E+001 # Ecoul +: 238.00000 -9.274962334312E+000 # Exc(1) +: 238.00000 0.000000000000E+000 # Exc(2) +: 238.00000 -7.632385593345E+001 # Etot +: 238.00000 5.713886253034E-009 # Eadded +: 238.00000 -9.999999999511E+000 # Charge [system] +: 238.00000 -9.067986202727E-007 -8.267601942587E-001 -1.324805826041E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 238.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 238.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 238.20000 9.178263009833E+000 # Enuc +: 238.20000 -1.230886908124E+002 # Ecore +: 238.20000 4.686153420346E+001 # Ecoul +: 238.20000 -9.274962334313E+000 # Exc(1) +: 238.20000 0.000000000000E+000 # Exc(2) +: 238.20000 -7.632385593345E+001 # Etot +: 238.20000 5.718661100218E-009 # Eadded +: 238.20000 -9.999999999510E+000 # Charge [system] +: 238.20000 -9.067986317189E-007 -8.267601942932E-001 -1.361771144064E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 238.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 238.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 238.40000 9.178263009833E+000 # Enuc +: 238.40000 -1.230886908125E+002 # Ecore +: 238.40000 4.686153420350E+001 # Ecoul +: 238.40000 -9.274962334317E+000 # Exc(1) +: 238.40000 0.000000000000E+000 # Exc(2) +: 238.40000 -7.632385593344E+001 # Etot +: 238.40000 5.723364893129E-009 # Eadded +: 238.40000 -9.999999999510E+000 # Charge [system] +: 238.40000 -9.067986408113E-007 -8.267601943299E-001 -1.393552266080E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 238.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 238.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 238.60000 9.178263009833E+000 # Enuc +: 238.60000 -1.230886908125E+002 # Ecore +: 238.60000 4.686153420352E+001 # Ecoul +: 238.60000 -9.274962334316E+000 # Exc(1) +: 238.60000 0.000000000000E+000 # Exc(2) +: 238.60000 -7.632385593344E+001 # Etot +: 238.60000 5.728153951168E-009 # Eadded +: 238.60000 -9.999999999510E+000 # Charge [system] +: 238.60000 -9.067986466360E-007 -8.267601943674E-001 -1.420028608983E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 238.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 238.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 238.80000 9.178263009833E+000 # Enuc +: 238.80000 -1.230886908125E+002 # Ecore +: 238.80000 4.686153420355E+001 # Ecoul +: 238.80000 -9.274962334320E+000 # Exc(1) +: 238.80000 0.000000000000E+000 # Exc(2) +: 238.80000 -7.632385593343E+001 # Etot +: 238.80000 5.732744057241E-009 # Eadded +: 238.80000 -9.999999999510E+000 # Charge [system] +: 238.80000 -9.067986496387E-007 -8.267601944064E-001 -1.441099783711E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 239.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 239.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 239.00000 9.178263009833E+000 # Enuc +: 239.00000 -1.230886908125E+002 # Ecore +: 239.00000 4.686153420358E+001 # Ecoul +: 239.00000 -9.274962334322E+000 # Exc(1) +: 239.00000 0.000000000000E+000 # Exc(2) +: 239.00000 -7.632385593343E+001 # Etot +: 239.00000 5.737518904425E-009 # Eadded +: 239.00000 -9.999999999509E+000 # Charge [system] +: 239.00000 -9.067986478125E-007 -8.267601944462E-001 -1.456685975965E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 239.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 239.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 239.20000 9.178263009833E+000 # Enuc +: 239.20000 -1.230886908125E+002 # Ecore +: 239.20000 4.686153420361E+001 # Ecoul +: 239.20000 -9.274962334323E+000 # Exc(1) +: 239.20000 0.000000000000E+000 # Exc(2) +: 239.20000 -7.632385593342E+001 # Etot +: 239.20000 5.742279540755E-009 # Eadded +: 239.20000 -9.999999999509E+000 # Charge [system] +: 239.20000 -9.067986432444E-007 -8.267601944862E-001 -1.466728246394E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 239.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 239.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 239.40000 9.178263009833E+000 # Enuc +: 239.40000 -1.230886908126E+002 # Ecore +: 239.40000 4.686153420364E+001 # Ecoul +: 239.40000 -9.274962334327E+000 # Exc(1) +: 239.40000 0.000000000000E+000 # Exc(2) +: 239.40000 -7.632385593342E+001 # Etot +: 239.40000 5.746969122811E-009 # Eadded +: 239.40000 -9.999999999509E+000 # Charge [system] +: 239.40000 -9.067986348389E-007 -8.267601945270E-001 -1.471188754444E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 239.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 239.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 239.60000 9.178263009833E+000 # Enuc +: 239.60000 -1.230886908126E+002 # Ecore +: 239.60000 4.686153420367E+001 # Ecoul +: 239.60000 -9.274962334328E+000 # Exc(1) +: 239.60000 0.000000000000E+000 # Exc(2) +: 239.60000 -7.632385593341E+001 # Etot +: 239.60000 5.751729759140E-009 # Eadded +: 239.60000 -9.999999999509E+000 # Charge [system] +: 239.60000 -9.067986228344E-007 -8.267601945672E-001 -1.470050903131E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 239.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 239.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 239.80000 9.178263009833E+000 # Enuc +: 239.80000 -1.230886908126E+002 # Ecore +: 239.80000 4.686153420370E+001 # Ecoul +: 239.80000 -9.274962334331E+000 # Exc(1) +: 239.80000 0.000000000000E+000 # Exc(2) +: 239.80000 -7.632385593341E+001 # Etot +: 239.80000 5.756490395470E-009 # Eadded +: 239.80000 -9.999999999508E+000 # Charge [system] +: 239.80000 -9.067986084321E-007 -8.267601946073E-001 -1.463319399259E-006 # Dipole moment [system] +: 239.80000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 240.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 240.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 240.00000 9.178263009833E+000 # Enuc +: 240.00000 -1.230886908126E+002 # Ecore +: 240.00000 4.686153420373E+001 # Ecoul +: 240.00000 -9.274962334333E+000 # Exc(1) +: 240.00000 0.000000000000E+000 # Exc(2) +: 240.00000 -7.632385593340E+001 # Etot +: 240.00000 5.761236820945E-009 # Eadded +: 240.00000 -9.999999999508E+000 # Charge [system] +: 240.00000 -9.067985909380E-007 -8.267601946468E-001 -1.451020232640E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 240.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 240.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 240.20000 9.178263009833E+000 # Enuc +: 240.20000 -1.230886908127E+002 # Ecore +: 240.20000 4.686153420376E+001 # Ecoul +: 240.20000 -9.274962334335E+000 # Exc(1) +: 240.20000 0.000000000000E+000 # Exc(2) +: 240.20000 -7.632385593340E+001 # Etot +: 240.20000 5.765940613855E-009 # Eadded +: 240.20000 -9.999999999508E+000 # Charge [system] +: 240.20000 -9.067985720409E-007 -8.267601946848E-001 -1.433200577164E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 240.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 240.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 240.40000 9.178263009833E+000 # Enuc +: 240.40000 -1.230886908127E+002 # Ecore +: 240.40000 4.686153420379E+001 # Ecoul +: 240.40000 -9.274962334337E+000 # Exc(1) +: 240.40000 0.000000000000E+000 # Exc(2) +: 240.40000 -7.632385593339E+001 # Etot +: 240.40000 5.770672828476E-009 # Eadded +: 240.40000 -9.999999999508E+000 # Charge [system] +: 240.40000 -9.067985530814E-007 -8.267601947220E-001 -1.409928610870E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 240.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 240.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 240.60000 9.178263009833E+000 # Enuc +: 240.60000 -1.230886908127E+002 # Ecore +: 240.60000 4.686153420381E+001 # Ecoul +: 240.60000 -9.274962334340E+000 # Exc(1) +: 240.60000 0.000000000000E+000 # Exc(2) +: 240.60000 -7.632385593339E+001 # Etot +: 240.60000 5.775376621386E-009 # Eadded +: 240.60000 -9.999999999507E+000 # Charge [system] +: 240.60000 -9.067985336053E-007 -8.267601947574E-001 -1.381293251983E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 240.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 240.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 240.80000 9.178263009833E+000 # Enuc +: 240.80000 -1.230886908127E+002 # Ecore +: 240.80000 4.686153420383E+001 # Ecoul +: 240.80000 -9.274962334340E+000 # Exc(1) +: 240.80000 0.000000000000E+000 # Exc(2) +: 240.80000 -7.632385593338E+001 # Etot +: 240.80000 5.780108836007E-009 # Eadded +: 240.80000 -9.999999999507E+000 # Charge [system] +: 240.80000 -9.067985151302E-007 -8.267601947906E-001 -1.347403822484E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 241.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 241.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 241.00000 9.178263009833E+000 # Enuc +: 241.00000 -1.230886908127E+002 # Ecore +: 241.00000 4.686153420386E+001 # Ecoul +: 241.00000 -9.274962334343E+000 # Exc(1) +: 241.00000 0.000000000000E+000 # Exc(2) +: 241.00000 -7.632385593338E+001 # Etot +: 241.00000 5.784897894046E-009 # Eadded +: 241.00000 -9.999999999507E+000 # Charge [system] +: 241.00000 -9.067984981781E-007 -8.267601948222E-001 -1.308389629734E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 241.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 241.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 241.20000 9.178263009833E+000 # Enuc +: 241.20000 -1.230886908127E+002 # Ecore +: 241.20000 4.686153420387E+001 # Ecoul +: 241.20000 -9.274962334343E+000 # Exc(1) +: 241.20000 0.000000000000E+000 # Exc(2) +: 241.20000 -7.632385593338E+001 # Etot +: 241.20000 5.789686952085E-009 # Eadded +: 241.20000 -9.999999999507E+000 # Charge [system] +: 241.20000 -9.067984831182E-007 -8.267601948507E-001 -1.264399471490E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 241.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 241.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 241.40000 9.178263009833E+000 # Enuc +: 241.40000 -1.230886908127E+002 # Ecore +: 241.40000 4.686153420389E+001 # Ecoul +: 241.40000 -9.274962334343E+000 # Exc(1) +: 241.40000 0.000000000000E+000 # Exc(2) +: 241.40000 -7.632385593337E+001 # Etot +: 241.40000 5.794404955850E-009 # Eadded +: 241.40000 -9.999999999506E+000 # Charge [system] +: 241.40000 -9.067984714310E-007 -8.267601948770E-001 -1.215601070580E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 241.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 241.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 241.60000 9.178263009833E+000 # Enuc +: 241.60000 -1.230886908128E+002 # Ecore +: 241.60000 4.686153420390E+001 # Ecoul +: 241.60000 -9.274962334346E+000 # Exc(1) +: 241.60000 0.000000000000E+000 # Exc(2) +: 241.60000 -7.632385593337E+001 # Etot +: 241.60000 5.799137170470E-009 # Eadded +: 241.60000 -9.999999999506E+000 # Charge [system] +: 241.60000 -9.067984617802E-007 -8.267601949005E-001 -1.162180434752E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 241.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 241.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 241.80000 9.178263009833E+000 # Enuc +: 241.80000 -1.230886908128E+002 # Ecore +: 241.80000 4.686153420390E+001 # Ecoul +: 241.80000 -9.274962334343E+000 # Exc(1) +: 241.80000 0.000000000000E+000 # Exc(2) +: 241.80000 -7.632385593336E+001 # Etot +: 241.80000 5.803840963381E-009 # Eadded +: 241.80000 -9.999999999506E+000 # Charge [system] +: 241.80000 -9.067984563510E-007 -8.267601949204E-001 -1.104341146860E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 242.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 242.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 242.00000 9.178263009833E+000 # Enuc +: 242.00000 -1.230886908128E+002 # Ecore +: 242.00000 4.686153420392E+001 # Ecoul +: 242.00000 -9.274962334346E+000 # Exc(1) +: 242.00000 0.000000000000E+000 # Exc(2) +: 242.00000 -7.632385593336E+001 # Etot +: 242.00000 5.808615810565E-009 # Eadded +: 242.00000 -9.999999999506E+000 # Charge [system] +: 242.00000 -9.067984549598E-007 -8.267601949379E-001 -1.042303589178E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 242.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 242.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 242.20000 9.178263009833E+000 # Enuc +: 242.20000 -1.230886908128E+002 # Ecore +: 242.20000 4.686153420391E+001 # Ecoul +: 242.20000 -9.274962334344E+000 # Exc(1) +: 242.20000 0.000000000000E+000 # Exc(2) +: 242.20000 -7.632385593335E+001 # Etot +: 242.20000 5.813362236040E-009 # Eadded +: 242.20000 -9.999999999505E+000 # Charge [system] +: 242.20000 -9.067984568840E-007 -8.267601949516E-001 -9.763041048201E-007 # Dipole moment [system] +: 242.20000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 242.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 242.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 242.40000 9.178263009833E+000 # Enuc +: 242.40000 -1.230886908127E+002 # Ecore +: 242.40000 4.686153420391E+001 # Ecoul +: 242.40000 -9.274962334342E+000 # Exc(1) +: 242.40000 0.000000000000E+000 # Exc(2) +: 242.40000 -7.632385593335E+001 # Etot +: 242.40000 5.818094450660E-009 # Eadded +: 242.40000 -9.999999999505E+000 # Charge [system] +: 242.40000 -9.067984622136E-007 -8.267601949621E-001 -9.065940969998E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 242.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 242.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 242.60000 9.178263009833E+000 # Enuc +: 242.60000 -1.230886908127E+002 # Ecore +: 242.60000 4.686153420391E+001 # Ecoul +: 242.60000 -9.274962334344E+000 # Exc(1) +: 242.60000 0.000000000000E+000 # Exc(2) +: 242.60000 -7.632385593334E+001 # Etot +: 242.60000 5.822784032716E-009 # Eadded +: 242.60000 -9.999999999505E+000 # Charge [system] +: 242.60000 -9.067984708012E-007 -8.267601949695E-001 -8.334390705642E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 242.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 242.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 242.80000 9.178263009833E+000 # Enuc +: 242.80000 -1.230886908127E+002 # Ecore +: 242.80000 4.686153420390E+001 # Ecoul +: 242.80000 -9.274962334339E+000 # Exc(1) +: 242.80000 0.000000000000E+000 # Exc(2) +: 242.80000 -7.632385593334E+001 # Etot +: 242.80000 5.827544669046E-009 # Eadded +: 242.80000 -9.999999999505E+000 # Charge [system] +: 242.80000 -9.067984816204E-007 -8.267601949729E-001 -7.571176210874E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 243.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 243.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 243.00000 9.178263009833E+000 # Enuc +: 243.00000 -1.230886908127E+002 # Ecore +: 243.00000 4.686153420389E+001 # Ecoul +: 243.00000 -9.274962334341E+000 # Exc(1) +: 243.00000 0.000000000000E+000 # Exc(2) +: 243.00000 -7.632385593333E+001 # Etot +: 243.00000 5.832305305375E-009 # Eadded +: 243.00000 -9.999999999504E+000 # Charge [system] +: 243.00000 -9.067984950439E-007 -8.267601949736E-001 -6.779203737712E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 243.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 243.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 243.20000 9.178263009833E+000 # Enuc +: 243.20000 -1.230886908127E+002 # Ecore +: 243.20000 4.686153420388E+001 # Ecoul +: 243.20000 -9.274962334338E+000 # Exc(1) +: 243.20000 0.000000000000E+000 # Exc(2) +: 243.20000 -7.632385593333E+001 # Etot +: 243.20000 5.837023309141E-009 # Eadded +: 243.20000 -9.999999999504E+000 # Charge [system] +: 243.20000 -9.067985090632E-007 -8.267601949706E-001 -5.961488777092E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 243.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 243.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 243.40000 9.178263009833E+000 # Enuc +: 243.40000 -1.230886908127E+002 # Ecore +: 243.40000 4.686153420386E+001 # Ecoul +: 243.40000 -9.274962334335E+000 # Exc(1) +: 243.40000 0.000000000000E+000 # Exc(2) +: 243.40000 -7.632385593332E+001 # Etot +: 243.40000 5.841670258633E-009 # Eadded +: 243.40000 -9.999999999504E+000 # Charge [system] +: 243.40000 -9.067985243190E-007 -8.267601949642E-001 -5.121144571754E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 243.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 243.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 243.60000 9.178263009833E+000 # Enuc +: 243.60000 -1.230886908127E+002 # Ecore +: 243.60000 4.686153420385E+001 # Ecoul +: 243.60000 -9.274962334335E+000 # Exc(1) +: 243.60000 0.000000000000E+000 # Exc(2) +: 243.60000 -7.632385593332E+001 # Etot +: 243.60000 5.846430894962E-009 # Eadded +: 243.60000 -9.999999999504E+000 # Charge [system] +: 243.60000 -9.067985390313E-007 -8.267601949553E-001 -4.261370254432E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 243.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 243.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 243.80000 9.178263009833E+000 # Enuc +: 243.80000 -1.230886908126E+002 # Ecore +: 243.80000 4.686153420383E+001 # Ecoul +: 243.80000 -9.274962334330E+000 # Exc(1) +: 243.80000 0.000000000000E+000 # Exc(2) +: 243.80000 -7.632385593331E+001 # Etot +: 243.80000 5.851205742147E-009 # Eadded +: 243.80000 -9.999999999503E+000 # Charge [system] +: 243.80000 -9.067985521270E-007 -8.267601949426E-001 -3.385438682901E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 244.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 244.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 244.00000 9.178263009833E+000 # Enuc +: 244.00000 -1.230886908126E+002 # Ecore +: 244.00000 4.686153420381E+001 # Ecoul +: 244.00000 -9.274962334330E+000 # Exc(1) +: 244.00000 0.000000000000E+000 # Exc(2) +: 244.00000 -7.632385593331E+001 # Etot +: 244.00000 5.855923745912E-009 # Eadded +: 244.00000 -9.999999999503E+000 # Charge [system] +: 244.00000 -9.067985642858E-007 -8.267601949276E-001 -2.496683973385E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 244.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 244.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 244.20000 9.178263009833E+000 # Enuc +: 244.20000 -1.230886908126E+002 # Ecore +: 244.20000 4.686153420379E+001 # Ecoul +: 244.20000 -9.274962334327E+000 # Exc(1) +: 244.20000 0.000000000000E+000 # Exc(2) +: 244.20000 -7.632385593330E+001 # Etot +: 244.20000 5.860599117113E-009 # Eadded +: 244.20000 -9.999999999503E+000 # Charge [system] +: 244.20000 -9.067985740163E-007 -8.267601949097E-001 -1.598488811831E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 244.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 244.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 244.40000 9.178263009833E+000 # Enuc +: 244.40000 -1.230886908126E+002 # Ecore +: 244.40000 4.686153420377E+001 # Ecoul +: 244.40000 -9.274962334324E+000 # Exc(1) +: 244.40000 0.000000000000E+000 # Exc(2) +: 244.40000 -7.632385593330E+001 # Etot +: 244.40000 5.865388175152E-009 # Eadded +: 244.40000 -9.999999999503E+000 # Charge [system] +: 244.40000 -9.067985806256E-007 -8.267601948890E-001 -6.942715798182E-008 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 244.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 244.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 244.60000 9.178263009833E+000 # Enuc +: 244.60000 -1.230886908126E+002 # Ecore +: 244.60000 4.686153420375E+001 # Ecoul +: 244.60000 -9.274962334323E+000 # Exc(1) +: 244.60000 0.000000000000E+000 # Exc(2) +: 244.60000 -7.632385593329E+001 # Etot +: 244.60000 5.870148811482E-009 # Eadded +: 244.60000 -9.999999999502E+000 # Charge [system] +: 244.60000 -9.067985849382E-007 -8.267601948665E-001 2.125266575187E-008 # Dipole moment [system] +: 244.60000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 244.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 244.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 244.80000 9.178263009833E+000 # Enuc +: 244.80000 -1.230886908125E+002 # Ecore +: 244.80000 4.686153420372E+001 # Ecoul +: 244.80000 -9.274962334319E+000 # Exc(1) +: 244.80000 0.000000000000E+000 # Exc(2) +: 244.80000 -7.632385593329E+001 # Etot +: 244.80000 5.874824182683E-009 # Eadded +: 244.80000 -9.999999999502E+000 # Charge [system] +: 244.80000 -9.067985849791E-007 -8.267601948412E-001 1.118455241067E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 245.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 245.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 245.00000 9.178263009833E+000 # Enuc +: 245.00000 -1.230886908125E+002 # Ecore +: 245.00000 4.686153420370E+001 # Ecoul +: 245.00000 -9.274962334317E+000 # Exc(1) +: 245.00000 0.000000000000E+000 # Exc(2) +: 245.00000 -7.632385593329E+001 # Etot +: 245.00000 5.879599029868E-009 # Eadded +: 245.00000 -9.999999999502E+000 # Charge [system] +: 245.00000 -9.067985831885E-007 -8.267601948144E-001 2.020067060774E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 245.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 245.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 245.20000 9.178263009833E+000 # Enuc +: 245.20000 -1.230886908125E+002 # Ecore +: 245.20000 4.686153420368E+001 # Ecoul +: 245.20000 -9.274962334315E+000 # Exc(1) +: 245.20000 0.000000000000E+000 # Exc(2) +: 245.20000 -7.632385593328E+001 # Etot +: 245.20000 5.884260190214E-009 # Eadded +: 245.20000 -9.999999999502E+000 # Charge [system] +: 245.20000 -9.067985777993E-007 -8.267601947858E-001 2.913931662191E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 245.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 245.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 245.40000 9.178263009833E+000 # Enuc +: 245.40000 -1.230886908124E+002 # Ecore +: 245.40000 4.686153420365E+001 # Ecoul +: 245.40000 -9.274962334312E+000 # Exc(1) +: 245.40000 0.000000000000E+000 # Exc(2) +: 245.40000 -7.632385593328E+001 # Etot +: 245.40000 5.889020826544E-009 # Eadded +: 245.40000 -9.999999999501E+000 # Charge [system] +: 245.40000 -9.067985700107E-007 -8.267601947553E-001 3.796648292858E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 245.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 245.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 245.60000 9.178263009833E+000 # Enuc +: 245.60000 -1.230886908124E+002 # Ecore +: 245.60000 4.686153420363E+001 # Ecoul +: 245.60000 -9.274962334310E+000 # Exc(1) +: 245.60000 0.000000000000E+000 # Exc(2) +: 245.60000 -7.632385593327E+001 # Etot +: 245.60000 5.893753041164E-009 # Eadded +: 245.60000 -9.999999999501E+000 # Charge [system] +: 245.60000 -9.067985598773E-007 -8.267601947240E-001 4.664858854849E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 245.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 245.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 245.80000 9.178263009833E+000 # Enuc +: 245.80000 -1.230886908124E+002 # Ecore +: 245.80000 4.686153420361E+001 # Ecoul +: 245.80000 -9.274962334308E+000 # Exc(1) +: 245.80000 0.000000000000E+000 # Exc(2) +: 245.80000 -7.632385593327E+001 # Etot +: 245.80000 5.898485255784E-009 # Eadded +: 245.80000 -9.999999999501E+000 # Charge [system] +: 245.80000 -9.067985479618E-007 -8.267601946913E-001 5.515260674885E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 246.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 246.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 246.00000 9.178263009833E+000 # Enuc +: 246.00000 -1.230886908124E+002 # Ecore +: 246.00000 4.686153420358E+001 # Ecoul +: 246.00000 -9.274962334305E+000 # Exc(1) +: 246.00000 0.000000000000E+000 # Exc(2) +: 246.00000 -7.632385593326E+001 # Etot +: 246.00000 5.903231681259E-009 # Eadded +: 246.00000 -9.999999999501E+000 # Charge [system] +: 246.00000 -9.067985355406E-007 -8.267601946576E-001 6.344619065317E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 246.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 246.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 246.20000 9.178263009833E+000 # Enuc +: 246.20000 -1.230886908123E+002 # Ecore +: 246.20000 4.686153420356E+001 # Ecoul +: 246.20000 -9.274962334303E+000 # Exc(1) +: 246.20000 0.000000000000E+000 # Exc(2) +: 246.20000 -7.632385593326E+001 # Etot +: 246.20000 5.907949685025E-009 # Eadded +: 246.20000 -9.999999999500E+000 # Charge [system] +: 246.20000 -9.067985233988E-007 -8.267601946236E-001 7.149779625251E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 246.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 246.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 246.40000 9.178263009833E+000 # Enuc +: 246.40000 -1.230886908123E+002 # Ecore +: 246.40000 4.686153420354E+001 # Ecoul +: 246.40000 -9.274962334301E+000 # Exc(1) +: 246.40000 0.000000000000E+000 # Exc(2) +: 246.40000 -7.632385593325E+001 # Etot +: 246.40000 5.912681899645E-009 # Eadded +: 246.40000 -9.999999999500E+000 # Charge [system] +: 246.40000 -9.067985108614E-007 -8.267601945886E-001 7.927680237932E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 246.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 246.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 246.60000 9.178263009833E+000 # Enuc +: 246.60000 -1.230886908123E+002 # Ecore +: 246.60000 4.686153420351E+001 # Ecoul +: 246.60000 -9.274962334298E+000 # Exc(1) +: 246.60000 0.000000000000E+000 # Exc(2) +: 246.60000 -7.632385593325E+001 # Etot +: 246.60000 5.917414114265E-009 # Eadded +: 246.60000 -9.999999999500E+000 # Charge [system] +: 246.60000 -9.067985007516E-007 -8.267601945537E-001 8.675362730293E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 246.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 246.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 246.80000 9.178263009833E+000 # Enuc +: 246.80000 -1.230886908123E+002 # Ecore +: 246.80000 4.686153420349E+001 # Ecoul +: 246.80000 -9.274962334297E+000 # Exc(1) +: 246.80000 0.000000000000E+000 # Exc(2) +: 246.80000 -7.632385593324E+001 # Etot +: 246.80000 5.922160539740E-009 # Eadded +: 246.80000 -9.999999999500E+000 # Charge [system] +: 246.80000 -9.067984918495E-007 -8.267601945187E-001 9.389984113226E-007 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 247.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 247.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 247.00000 9.178263009833E+000 # Enuc +: 247.00000 -1.230886908122E+002 # Ecore +: 247.00000 4.686153420346E+001 # Ecoul +: 247.00000 -9.274962334292E+000 # Exc(1) +: 247.00000 0.000000000000E+000 # Exc(2) +: 247.00000 -7.632385593324E+001 # Etot +: 247.00000 5.926935386924E-009 # Eadded +: 247.00000 -9.999999999499E+000 # Charge [system] +: 247.00000 -9.067984860920E-007 -8.267601944834E-001 1.006882737744E-006 # Dipole moment [system] +: 247.00000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 247.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 247.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 247.20000 9.178263009833E+000 # Enuc +: 247.20000 -1.230886908122E+002 # Ecore +: 247.20000 4.686153420345E+001 # Ecoul +: 247.20000 -9.274962334292E+000 # Exc(1) +: 247.20000 0.000000000000E+000 # Exc(2) +: 247.20000 -7.632385593323E+001 # Etot +: 247.20000 5.931667601544E-009 # Eadded +: 247.20000 -9.999999999499E+000 # Charge [system] +: 247.20000 -9.067984835375E-007 -8.267601944490E-001 1.070931184078E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 247.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 247.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 247.40000 9.178263009833E+000 # Enuc +: 247.40000 -1.230886908122E+002 # Ecore +: 247.40000 4.686153420342E+001 # Ecoul +: 247.40000 -9.274962334289E+000 # Exc(1) +: 247.40000 0.000000000000E+000 # Exc(2) +: 247.40000 -7.632385593323E+001 # Etot +: 247.40000 5.936399816164E-009 # Eadded +: 247.40000 -9.999999999499E+000 # Charge [system] +: 247.40000 -9.067984839368E-007 -8.267601944146E-001 1.130900296254E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 247.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 247.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 247.60000 9.178263009833E+000 # Enuc +: 247.60000 -1.230886908122E+002 # Ecore +: 247.60000 4.686153420339E+001 # Ecoul +: 247.60000 -9.274962334286E+000 # Exc(1) +: 247.60000 0.000000000000E+000 # Exc(2) +: 247.60000 -7.632385593322E+001 # Etot +: 247.60000 5.941089398220E-009 # Eadded +: 247.60000 -9.999999999499E+000 # Charge [system] +: 247.60000 -9.067984887131E-007 -8.267601943811E-001 1.186562158630E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 247.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 247.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 247.80000 9.178263009833E+000 # Enuc +: 247.80000 -1.230886908121E+002 # Ecore +: 247.80000 4.686153420338E+001 # Ecoul +: 247.80000 -9.274962334287E+000 # Exc(1) +: 247.80000 0.000000000000E+000 # Exc(2) +: 247.80000 -7.632385593322E+001 # Etot +: 247.80000 5.945807401986E-009 # Eadded +: 247.80000 -9.999999999498E+000 # Charge [system] +: 247.80000 -9.067984959020E-007 -8.267601943487E-001 1.237705260468E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 248.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 248.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 248.00000 9.178263009833E+000 # Enuc +: 248.00000 -1.230886908121E+002 # Ecore +: 248.00000 4.686153420335E+001 # Ecoul +: 248.00000 -9.274962334281E+000 # Exc(1) +: 248.00000 0.000000000000E+000 # Exc(2) +: 248.00000 -7.632385593321E+001 # Etot +: 248.00000 5.950553827461E-009 # Eadded +: 248.00000 -9.999999999498E+000 # Charge [system] +: 248.00000 -9.067985064910E-007 -8.267601943167E-001 1.284135299266E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + mat_is_same: || A - B || = 3.9258664736996962E-008 +rt_tddft_checkpoint: F not Hermitian vs tolerance 1.00E-08 + mat_is_same: || A - B || = 3.8448886814659857E-008 +rt_tddft_checkpoint: F' not Hermitian vs tolerance 1.00E-08 +: 248.20000 ### WARNING: CHECKS FAILED ### +: 248.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 248.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 248.20000 9.178263009833E+000 # Enuc +: 248.20000 -1.230886908121E+002 # Ecore +: 248.20000 4.686153420334E+001 # Ecoul +: 248.20000 -9.274962334282E+000 # Exc(1) +: 248.20000 0.000000000000E+000 # Exc(2) +: 248.20000 -7.632385593321E+001 # Etot +: 248.20000 5.955300252936E-009 # Eadded +: 248.20000 -9.999999999498E+000 # Charge [system] +: 248.20000 -9.067985198524E-007 -8.267601942867E-001 1.325675919319E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 248.40000 ### Estimated time remaining: 0 second(s) ### +: 248.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 248.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 248.40000 9.178263009833E+000 # Enuc +: 248.40000 -1.230886908121E+002 # Ecore +: 248.40000 4.686153420331E+001 # Ecoul +: 248.40000 -9.274962334279E+000 # Exc(1) +: 248.40000 0.000000000000E+000 # Exc(2) +: 248.40000 -7.632385593320E+001 # Etot +: 248.40000 5.960018256701E-009 # Eadded +: 248.40000 -9.999999999498E+000 # Charge [system] +: 248.40000 -9.067985362640E-007 -8.267601942576E-001 1.362168600814E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 248.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 248.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 248.60000 9.178263009833E+000 # Enuc +: 248.60000 -1.230886908120E+002 # Ecore +: 248.60000 4.686153420329E+001 # Ecoul +: 248.60000 -9.274962334275E+000 # Exc(1) +: 248.60000 0.000000000000E+000 # Exc(2) +: 248.60000 -7.632385593320E+001 # Etot +: 248.60000 5.964693627902E-009 # Eadded +: 248.60000 -9.999999999497E+000 # Charge [system] +: 248.60000 -9.067985536445E-007 -8.267601942300E-001 1.393476730547E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 248.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 248.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 248.80000 9.178263009833E+000 # Enuc +: 248.80000 -1.230886908120E+002 # Ecore +: 248.80000 4.686153420328E+001 # Ecoul +: 248.80000 -9.274962334276E+000 # Exc(1) +: 248.80000 0.000000000000E+000 # Exc(2) +: 248.80000 -7.632385593320E+001 # Etot +: 248.80000 5.969511107651E-009 # Eadded +: 248.80000 -9.999999999497E+000 # Charge [system] +: 248.80000 -9.067985721919E-007 -8.267601942047E-001 1.419480276192E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 249.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 249.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 249.00000 9.178263009833E+000 # Enuc +: 249.00000 -1.230886908120E+002 # Ecore +: 249.00000 4.686153420325E+001 # Ecoul +: 249.00000 -9.274962334271E+000 # Exc(1) +: 249.00000 0.000000000000E+000 # Exc(2) +: 249.00000 -7.632385593319E+001 # Etot +: 249.00000 5.974172267997E-009 # Eadded +: 249.00000 -9.999999999497E+000 # Charge [system] +: 249.00000 -9.067985912473E-007 -8.267601941804E-001 1.440080660627E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 249.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 249.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 249.20000 9.178263009833E+000 # Enuc +: 249.20000 -1.230886908120E+002 # Ecore +: 249.20000 4.686153420324E+001 # Ecoul +: 249.20000 -9.274962334272E+000 # Exc(1) +: 249.20000 0.000000000000E+000 # Exc(2) +: 249.20000 -7.632385593319E+001 # Etot +: 249.20000 5.978890271763E-009 # Eadded +: 249.20000 -9.999999999497E+000 # Charge [system] +: 249.20000 -9.067986094496E-007 -8.267601941588E-001 1.455199921301E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 249.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 249.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 249.40000 9.178263009833E+000 # Enuc +: 249.40000 -1.230886908120E+002 # Ecore +: 249.40000 4.686153420323E+001 # Ecoul +: 249.40000 -9.274962334269E+000 # Exc(1) +: 249.40000 0.000000000000E+000 # Exc(2) +: 249.40000 -7.632385593318E+001 # Etot +: 249.40000 5.983551432109E-009 # Eadded +: 249.40000 -9.999999999497E+000 # Charge [system] +: 249.40000 -9.067986264103E-007 -8.267601941390E-001 1.464780902729E-006 # Dipole moment [system] +: 249.40000 ### Saved restart point ### + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 249.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 249.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 249.60000 9.178263009833E+000 # Enuc +: 249.60000 -1.230886908120E+002 # Ecore +: 249.60000 4.686153420321E+001 # Ecoul +: 249.60000 -9.274962334267E+000 # Exc(1) +: 249.60000 0.000000000000E+000 # Exc(2) +: 249.60000 -7.632385593318E+001 # Etot +: 249.60000 5.988283646730E-009 # Eadded +: 249.60000 -9.999999999496E+000 # Charge [system] +: 249.60000 -9.067986405773E-007 -8.267601941212E-001 1.468787548774E-006 # Dipole moment [system] + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + zmat_diag_serial: Matrix "Fock MO tmp" is Hermitian; using zheev + rt_tddft_project: Eigenvector matrix is unitary. Good. + === Applied closed shell MO CAP === +: 249.80000 ### Propagation finished ### + + Parallel integral file used 16 records with 0 large values + + + Task times cpu: 56.4s wall: 56.8s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 2.09e+05 2.09e+05 5.13e+05 7.53e+05 3.17e+04 0 0 27 +number of processes/call 4.07e+00 2.16e+00 3.51e+00 0.00e+00 0.00e+00 +bytes total: 3.94e+08 1.67e+08 1.42e+07 0.00e+00 0.00e+00 2.16e+02 +bytes remote: 2.93e+08 6.65e+07 1.27e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 58400 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 21 51 + current total bytes 0 0 + maximum total bytes 1356152 22510536 + maximum total K-bytes 1357 22511 + maximum total M-bytes 2 23 + + + 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, 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: 56.6s wall: 58.0s