
  run_job  Job: RHF  basis=6-31g*
  --------------------------------
  Threads: 18  (OpenMP shared-memory parallelism)
  Output file: <vibe-qc-checkout>/examples/molecular/output-h2o-trimer-opt.out
  [geometry_optimization] - BFGS, fmax=0.2 eV/A, max_steps=40
  iter    1  E =    -228.1803161790 Ha  ||[F,DS]|| = 1.270e+01  DIIS= 1  attempt=1  [ 283.7ms]
  iter    2  E =    -227.8701593536 Ha  dE = +3.102e-01  ||[F,DS]|| = 1.486e+00  DIIS= 2  attempt=1  [ 297.1ms]
  iter    3  E =    -227.9863886453 Ha  dE = -1.162e-01  ||[F,DS]|| = 7.021e-01  DIIS= 3  attempt=1  [ 306.2ms]
  iter    4  E =    -228.0229929147 Ha  dE = -3.660e-02  ||[F,DS]|| = 1.055e-01  DIIS= 4  attempt=1  [ 314.2ms]
  iter    5  E =    -228.0239604366 Ha  dE = -9.675e-04  ||[F,DS]|| = 1.862e-02  DIIS= 5  attempt=1  [ 323.5ms]
  iter    6  E =    -228.0240146383 Ha  dE = -5.420e-05  ||[F,DS]|| = 4.874e-03  DIIS= 6  attempt=1  [ 330.8ms]
  iter    7  E =    -228.0240202324 Ha  dE = -5.594e-06  ||[F,DS]|| = 8.166e-04  DIIS= 7  attempt=1  [ 336.4ms]
  iter    8  E =    -228.0240204008 Ha  dE = -1.684e-07  ||[F,DS]|| = 1.614e-04  DIIS= 8  attempt=1  [ 343.8ms]
  iter    9  E =    -228.0240204068 Ha  dE = -5.981e-09  ||[F,DS]|| = 4.839e-05  DIIS= 8  attempt=1  [ 356.4ms]
  iter   10  E =    -228.0240204073 Ha  dE = -5.489e-10  ||[F,DS]|| = 1.423e-05  DIIS= 8  attempt=1  [ 367.6ms]
  iter   11  E =    -228.0240204073 Ha  dE = -2.296e-11  ||[F,DS]|| = 4.455e-06  DIIS= 8  attempt=1  [ 380.0ms]
  iter   12  E =    -228.0240204073 Ha  dE = -2.785e-12  ||[F,DS]|| = 1.069e-06  DIIS= 8  attempt=1  [ 390.1ms]
  iter   13  E =    -228.0240204073 Ha  dE = +2.274e-13  ||[F,DS]|| = 2.371e-07  DIIS= 8  attempt=1  [ 400.0ms]
  iter    1  E =    -228.5796429892 Ha  ||[F,DS]|| = 1.482e+01  DIIS= 1  attempt=2  [ 618.5ms]
  iter    2  E =    -227.8060816366 Ha  dE = +7.736e-01  ||[F,DS]|| = 1.429e+00  DIIS= 2  attempt=2  [ 631.2ms]
  iter    3  E =    -227.9237282743 Ha  dE = -1.176e-01  ||[F,DS]|| = 6.446e-01  DIIS= 3  attempt=2  [ 638.5ms]
  iter    4  E =    -227.9546971957 Ha  dE = -3.097e-02  ||[F,DS]|| = 8.178e-02  DIIS= 4  attempt=2  [ 649.6ms]
  iter    5  E =    -227.9552324797 Ha  dE = -5.353e-04  ||[F,DS]|| = 1.016e-02  DIIS= 5  attempt=2  [ 655.7ms]
  iter    6  E =    -227.9552422381 Ha  dE = -9.758e-06  ||[F,DS]|| = 2.161e-03  DIIS= 6  attempt=2  [ 664.2ms]
  iter    7  E =    -227.9552430482 Ha  dE = -8.102e-07  ||[F,DS]|| = 4.289e-04  DIIS= 7  attempt=2  [ 671.9ms]
  iter    8  E =    -227.9552430900 Ha  dE = -4.174e-08  ||[F,DS]|| = 8.002e-05  DIIS= 8  attempt=2  [ 679.7ms]
  iter    9  E =    -227.9552430910 Ha  dE = -9.886e-10  ||[F,DS]|| = 2.563e-05  DIIS= 8  attempt=2  [ 689.4ms]
  iter   10  E =    -227.9552430910 Ha  dE = -8.151e-11  ||[F,DS]|| = 5.917e-06  DIIS= 8  attempt=2  [ 699.6ms]
  iter   11  E =    -227.9552430910 Ha  dE = -6.594e-12  ||[F,DS]|| = 9.989e-07  DIIS= 8  attempt=2  [ 707.1ms]
  iter    1  E =    -228.5796429892 Ha  ||[F,DS]|| = 1.482e+01  DIIS= 1  attempt=3  [ 790.7ms]
  iter    2  E =    -227.8060816366 Ha  dE = +7.736e-01  ||[F,DS]|| = 1.429e+00  DIIS= 2  attempt=3  [ 799.4ms]
  iter    3  E =    -227.9237282743 Ha  dE = -1.176e-01  ||[F,DS]|| = 6.446e-01  DIIS= 3  attempt=3  [ 807.7ms]
  iter    4  E =    -227.9546971957 Ha  dE = -3.097e-02  ||[F,DS]|| = 8.178e-02  DIIS= 4  attempt=3  [ 818.4ms]
  iter    5  E =    -227.9552324797 Ha  dE = -5.353e-04  ||[F,DS]|| = 1.016e-02  DIIS= 5  attempt=3  [ 830.7ms]
  iter    6  E =    -227.9552422381 Ha  dE = -9.758e-06  ||[F,DS]|| = 2.161e-03  DIIS= 6  attempt=3  [ 840.7ms]
  iter    7  E =    -227.9552430482 Ha  dE = -8.102e-07  ||[F,DS]|| = 4.289e-04  DIIS= 7  attempt=3  [ 848.1ms]
  iter    8  E =    -227.9552430900 Ha  dE = -4.174e-08  ||[F,DS]|| = 8.002e-05  DIIS= 8  attempt=3  [ 857.1ms]
  iter    9  E =    -227.9552430910 Ha  dE = -9.886e-10  ||[F,DS]|| = 2.563e-05  DIIS= 8  attempt=3  [ 873.6ms]
  iter   10  E =    -227.9552430910 Ha  dE = -8.151e-11  ||[F,DS]|| = 5.917e-06  DIIS= 8  attempt=3  [ 887.5ms]
  iter   11  E =    -227.9552430910 Ha  dE = -6.594e-12  ||[F,DS]|| = 9.989e-07  DIIS= 8  attempt=3  [ 896.7ms]
  iter    1  E =    -228.2733563745 Ha  ||[F,DS]|| = 1.312e+01  DIIS= 1  attempt=4  [  1.10s]
  iter    2  E =    -227.8769656153 Ha  dE = +3.964e-01  ||[F,DS]|| = 1.471e+00  DIIS= 2  attempt=4  [  1.11s]
  iter    3  E =    -227.9926189199 Ha  dE = -1.157e-01  ||[F,DS]|| = 6.847e-01  DIIS= 3  attempt=4  [  1.12s]
  iter    4  E =    -228.0274518298 Ha  dE = -3.483e-02  ||[F,DS]|| = 1.005e-01  DIIS= 4  attempt=4  [  1.12s]
  iter    5  E =    -228.0283054977 Ha  dE = -8.537e-04  ||[F,DS]|| = 1.660e-02  DIIS= 5  attempt=4  [  1.13s]
  iter    6  E =    -228.0283449967 Ha  dE = -3.950e-05  ||[F,DS]|| = 4.284e-03  DIIS= 6  attempt=4  [  1.14s]
  iter    7  E =    -228.0283490774 Ha  dE = -4.081e-06  ||[F,DS]|| = 7.394e-04  DIIS= 7  attempt=4  [  1.15s]
  iter    8  E =    -228.0283492104 Ha  dE = -1.329e-07  ||[F,DS]|| = 1.248e-04  DIIS= 8  attempt=4  [  1.15s]
  iter    9  E =    -228.0283492138 Ha  dE = -3.451e-09  ||[F,DS]|| = 3.825e-05  DIIS= 8  attempt=4  [  1.16s]
  iter   10  E =    -228.0283492141 Ha  dE = -3.170e-10  ||[F,DS]|| = 1.283e-05  DIIS= 8  attempt=4  [  1.17s]
  iter   11  E =    -228.0283492142 Ha  dE = -1.796e-11  ||[F,DS]|| = 3.115e-06  DIIS= 8  attempt=4  [  1.17s]
  iter   12  E =    -228.0283492142 Ha  dE = -1.364e-12  ||[F,DS]|| = 7.473e-07  DIIS= 8  attempt=4  [  1.18s]
  iter    1  E =    -228.2733563745 Ha  ||[F,DS]|| = 1.312e+01  DIIS= 1  attempt=5  [  1.30s]
  iter    2  E =    -227.8769656153 Ha  dE = +3.964e-01  ||[F,DS]|| = 1.471e+00  DIIS= 2  attempt=5  [  1.32s]
  iter    3  E =    -227.9926189199 Ha  dE = -1.157e-01  ||[F,DS]|| = 6.847e-01  DIIS= 3  attempt=5  [  1.33s]
  iter    4  E =    -228.0274518298 Ha  dE = -3.483e-02  ||[F,DS]|| = 1.005e-01  DIIS= 4  attempt=5  [  1.33s]
  iter    5  E =    -228.0283054977 Ha  dE = -8.537e-04  ||[F,DS]|| = 1.660e-02  DIIS= 5  attempt=5  [  1.35s]
  iter    6  E =    -228.0283449967 Ha  dE = -3.950e-05  ||[F,DS]|| = 4.284e-03  DIIS= 6  attempt=5  [  1.35s]
  iter    7  E =    -228.0283490774 Ha  dE = -4.081e-06  ||[F,DS]|| = 7.394e-04  DIIS= 7  attempt=5  [  1.36s]
  iter    8  E =    -228.0283492104 Ha  dE = -1.329e-07  ||[F,DS]|| = 1.248e-04  DIIS= 8  attempt=5  [  1.37s]
  iter    9  E =    -228.0283492138 Ha  dE = -3.451e-09  ||[F,DS]|| = 3.825e-05  DIIS= 8  attempt=5  [  1.38s]
  iter   10  E =    -228.0283492141 Ha  dE = -3.170e-10  ||[F,DS]|| = 1.283e-05  DIIS= 8  attempt=5  [  1.39s]
  iter   11  E =    -228.0283492142 Ha  dE = -1.796e-11  ||[F,DS]|| = 3.115e-06  DIIS= 8  attempt=5  [  1.40s]
  iter   12  E =    -228.0283492142 Ha  dE = -1.364e-12  ||[F,DS]|| = 7.473e-07  DIIS= 8  attempt=5  [  1.41s]
  iter    1  E =    -228.0327313865 Ha  ||[F,DS]|| = 1.180e+01  DIIS= 1  attempt=6  [  1.61s]
  iter    2  E =    -227.9027794549 Ha  dE = +1.300e-01  ||[F,DS]|| = 1.414e+00  DIIS= 2  attempt=6  [  1.62s]
  iter    3  E =    -228.0105464111 Ha  dE = -1.078e-01  ||[F,DS]|| = 6.694e-01  DIIS= 3  attempt=6  [  1.63s]
  iter    4  E =    -228.0447327884 Ha  dE = -3.419e-02  ||[F,DS]|| = 9.859e-02  DIIS= 4  attempt=6  [  1.64s]
  iter    5  E =    -228.0455855436 Ha  dE = -8.528e-04  ||[F,DS]|| = 1.691e-02  DIIS= 5  attempt=6  [  1.65s]
  iter    6  E =    -228.0456311212 Ha  dE = -4.558e-05  ||[F,DS]|| = 4.584e-03  DIIS= 6  attempt=6  [  1.66s]
  iter    7  E =    -228.0456359979 Ha  dE = -4.877e-06  ||[F,DS]|| = 7.179e-04  DIIS= 7  attempt=6  [  1.67s]
  iter    8  E =    -228.0456361219 Ha  dE = -1.240e-07  ||[F,DS]|| = 1.297e-04  DIIS= 8  attempt=6  [  1.68s]
  iter    9  E =    -228.0456361256 Ha  dE = -3.739e-09  ||[F,DS]|| = 3.666e-05  DIIS= 8  attempt=6  [  1.69s]
  iter   10  E =    -228.0456361259 Ha  dE = -2.585e-10  ||[F,DS]|| = 1.281e-05  DIIS= 8  attempt=6  [  1.70s]
  iter   11  E =    -228.0456361259 Ha  dE = -1.563e-11  ||[F,DS]|| = 2.818e-06  DIIS= 8  attempt=6  [  1.70s]
  iter   12  E =    -228.0456361259 Ha  dE = -1.307e-12  ||[F,DS]|| = 6.992e-07  DIIS= 8  attempt=6  [  1.71s]
  iter    1  E =    -228.0327313865 Ha  ||[F,DS]|| = 1.180e+01  DIIS= 1  attempt=7  [  1.82s]
  iter    2  E =    -227.9027794549 Ha  dE = +1.300e-01  ||[F,DS]|| = 1.414e+00  DIIS= 2  attempt=7  [  1.83s]
  iter    3  E =    -228.0105464111 Ha  dE = -1.078e-01  ||[F,DS]|| = 6.694e-01  DIIS= 3  attempt=7  [  1.84s]
  iter    4  E =    -228.0447327884 Ha  dE = -3.419e-02  ||[F,DS]|| = 9.859e-02  DIIS= 4  attempt=7  [  1.85s]
  iter    5  E =    -228.0455855436 Ha  dE = -8.528e-04  ||[F,DS]|| = 1.691e-02  DIIS= 5  attempt=7  [  1.86s]
  iter    6  E =    -228.0456311212 Ha  dE = -4.558e-05  ||[F,DS]|| = 4.584e-03  DIIS= 6  attempt=7  [  1.86s]
  iter    7  E =    -228.0456359979 Ha  dE = -4.877e-06  ||[F,DS]|| = 7.179e-04  DIIS= 7  attempt=7  [  1.87s]
  iter    8  E =    -228.0456361219 Ha  dE = -1.240e-07  ||[F,DS]|| = 1.297e-04  DIIS= 8  attempt=7  [  1.88s]
  iter    9  E =    -228.0456361256 Ha  dE = -3.739e-09  ||[F,DS]|| = 3.666e-05  DIIS= 8  attempt=7  [  1.89s]
  iter   10  E =    -228.0456361259 Ha  dE = -2.585e-10  ||[F,DS]|| = 1.281e-05  DIIS= 8  attempt=7  [  1.90s]
  iter   11  E =    -228.0456361259 Ha  dE = -1.563e-11  ||[F,DS]|| = 2.818e-06  DIIS= 8  attempt=7  [  1.91s]
  iter   12  E =    -228.0456361259 Ha  dE = -1.307e-12  ||[F,DS]|| = 6.992e-07  DIIS= 8  attempt=7  [  1.92s]
  iter    1  E =    -227.9097959486 Ha  ||[F,DS]|| = 1.153e+01  DIIS= 1  attempt=8  [  2.10s]
  iter    2  E =    -227.8237220756 Ha  dE = +8.607e-02  ||[F,DS]|| = 1.514e+00  DIIS= 2  attempt=8  [  2.11s]
  iter    3  E =    -227.9490094842 Ha  dE = -1.253e-01  ||[F,DS]|| = 7.496e-01  DIIS= 3  attempt=8  [  2.12s]
  iter    4  E =    -227.9920890042 Ha  dE = -4.308e-02  ||[F,DS]|| = 1.110e-01  DIIS= 4  attempt=8  [  2.13s]
  iter    5  E =    -227.9932880268 Ha  dE = -1.199e-03  ||[F,DS]|| = 1.926e-02  DIIS= 5  attempt=8  [  2.14s]
  iter    6  E =    -227.9933496878 Ha  dE = -6.166e-05  ||[F,DS]|| = 4.397e-03  DIIS= 6  attempt=8  [  2.14s]
  iter    7  E =    -227.9933537775 Ha  dE = -4.090e-06  ||[F,DS]|| = 6.485e-04  DIIS= 7  attempt=8  [  2.15s]
  iter    8  E =    -227.9933538427 Ha  dE = -6.516e-08  ||[F,DS]|| = 2.788e-04  DIIS= 8  attempt=8  [  2.16s]
  iter    9  E =    -227.9933538504 Ha  dE = -7.718e-09  ||[F,DS]|| = 5.952e-05  DIIS= 8  attempt=8  [  2.16s]
  iter   10  E =    -227.9933538510 Ha  dE = -5.983e-10  ||[F,DS]|| = 1.769e-05  DIIS= 8  attempt=8  [  2.17s]
  iter   11  E =    -227.9933538511 Ha  dE = -7.242e-11  ||[F,DS]|| = 3.986e-06  DIIS= 8  attempt=8  [  2.18s]
  iter   12  E =    -227.9933538511 Ha  dE = -3.524e-12  ||[F,DS]|| = 5.665e-07  DIIS= 8  attempt=8  [  2.19s]
  iter    1  E =    -227.9097959486 Ha  ||[F,DS]|| = 1.153e+01  DIIS= 1  attempt=9  [  2.28s]
  iter    2  E =    -227.8237220756 Ha  dE = +8.607e-02  ||[F,DS]|| = 1.514e+00  DIIS= 2  attempt=9  [  2.29s]
  iter    3  E =    -227.9490094842 Ha  dE = -1.253e-01  ||[F,DS]|| = 7.496e-01  DIIS= 3  attempt=9  [  2.30s]
  iter    4  E =    -227.9920890042 Ha  dE = -4.308e-02  ||[F,DS]|| = 1.110e-01  DIIS= 4  attempt=9  [  2.31s]
  iter    5  E =    -227.9932880268 Ha  dE = -1.199e-03  ||[F,DS]|| = 1.926e-02  DIIS= 5  attempt=9  [  2.31s]
  iter    6  E =    -227.9933496878 Ha  dE = -6.166e-05  ||[F,DS]|| = 4.397e-03  DIIS= 6  attempt=9  [  2.32s]
  iter    7  E =    -227.9933537775 Ha  dE = -4.090e-06  ||[F,DS]|| = 6.485e-04  DIIS= 7  attempt=9  [  2.33s]
  iter    8  E =    -227.9933538427 Ha  dE = -6.516e-08  ||[F,DS]|| = 2.788e-04  DIIS= 8  attempt=9  [  2.34s]
  iter    9  E =    -227.9933538504 Ha  dE = -7.718e-09  ||[F,DS]|| = 5.952e-05  DIIS= 8  attempt=9  [  2.35s]
  iter   10  E =    -227.9933538510 Ha  dE = -5.983e-10  ||[F,DS]|| = 1.769e-05  DIIS= 8  attempt=9  [  2.36s]
  iter   11  E =    -227.9933538511 Ha  dE = -7.242e-11  ||[F,DS]|| = 3.986e-06  DIIS= 8  attempt=9  [  2.37s]
  iter   12  E =    -227.9933538511 Ha  dE = -3.524e-12  ||[F,DS]|| = 5.665e-07  DIIS= 8  attempt=9  [  2.38s]
  iter    1  E =    -228.0213064627 Ha  ||[F,DS]|| = 1.175e+01  DIIS= 1  attempt=10  [  2.56s]
  iter    2  E =    -227.9026833112 Ha  dE = +1.186e-01  ||[F,DS]|| = 1.420e+00  DIIS= 2  attempt=10  [  2.57s]
  iter    3  E =    -228.0115481472 Ha  dE = -1.089e-01  ||[F,DS]|| = 6.737e-01  DIIS= 3  attempt=10  [  2.58s]
  iter    4  E =    -228.0462029497 Ha  dE = -3.465e-02  ||[F,DS]|| = 9.979e-02  DIIS= 4  attempt=10  [  2.59s]
  iter    5  E =    -228.0470747386 Ha  dE = -8.718e-04  ||[F,DS]|| = 1.688e-02  DIIS= 5  attempt=10  [  2.62s]
  iter    6  E =    -228.0471193341 Ha  dE = -4.460e-05  ||[F,DS]|| = 4.399e-03  DIIS= 6  attempt=10  [  2.63s]
  iter    7  E =    -228.0471237047 Ha  dE = -4.371e-06  ||[F,DS]|| = 6.748e-04  DIIS= 7  attempt=10  [  2.63s]
  iter    8  E =    -228.0471238120 Ha  dE = -1.073e-07  ||[F,DS]|| = 1.324e-04  DIIS= 8  attempt=10  [  2.65s]
  iter    9  E =    -228.0471238157 Ha  dE = -3.714e-09  ||[F,DS]|| = 4.214e-05  DIIS= 8  attempt=10  [  2.65s]
  iter   10  E =    -228.0471238160 Ha  dE = -2.955e-10  ||[F,DS]|| = 1.708e-05  DIIS= 8  attempt=10  [  2.66s]
  iter   11  E =    -228.0471238160 Ha  dE = -3.291e-11  ||[F,DS]|| = 2.828e-06  DIIS= 8  attempt=10  [  2.67s]
  iter   12  E =    -228.0471238160 Ha  dE = -6.821e-13  ||[F,DS]|| = 7.235e-07  DIIS= 8  attempt=10  [  2.68s]
  iter    1  E =    -228.0213064627 Ha  ||[F,DS]|| = 1.175e+01  DIIS= 1  attempt=11  [  2.78s]
  iter    2  E =    -227.9026833112 Ha  dE = +1.186e-01  ||[F,DS]|| = 1.420e+00  DIIS= 2  attempt=11  [  2.78s]
  iter    3  E =    -228.0115481472 Ha  dE = -1.089e-01  ||[F,DS]|| = 6.737e-01  DIIS= 3  attempt=11  [  2.79s]
  iter    4  E =    -228.0462029497 Ha  dE = -3.465e-02  ||[F,DS]|| = 9.979e-02  DIIS= 4  attempt=11  [  2.81s]
  iter    5  E =    -228.0470747386 Ha  dE = -8.718e-04  ||[F,DS]|| = 1.688e-02  DIIS= 5  attempt=11  [  2.82s]
  iter    6  E =    -228.0471193341 Ha  dE = -4.460e-05  ||[F,DS]|| = 4.399e-03  DIIS= 6  attempt=11  [  2.82s]
  iter    7  E =    -228.0471237047 Ha  dE = -4.371e-06  ||[F,DS]|| = 6.748e-04  DIIS= 7  attempt=11  [  2.83s]
  iter    8  E =    -228.0471238120 Ha  dE = -1.073e-07  ||[F,DS]|| = 1.324e-04  DIIS= 8  attempt=11  [  2.84s]
  iter    9  E =    -228.0471238157 Ha  dE = -3.714e-09  ||[F,DS]|| = 4.214e-05  DIIS= 8  attempt=11  [  2.84s]
  iter   10  E =    -228.0471238160 Ha  dE = -2.955e-10  ||[F,DS]|| = 1.708e-05  DIIS= 8  attempt=11  [  2.85s]
  iter   11  E =    -228.0471238160 Ha  dE = -3.291e-11  ||[F,DS]|| = 2.828e-06  DIIS= 8  attempt=11  [  2.86s]
  iter   12  E =    -228.0471238160 Ha  dE = -6.821e-13  ||[F,DS]|| = 7.235e-07  DIIS= 8  attempt=11  [  2.86s]
  iter    1  E =    -228.1347615535 Ha  ||[F,DS]|| = 1.237e+01  DIIS= 1  attempt=12  [  3.05s]
  iter    2  E =    -227.9016582444 Ha  dE = +2.331e-01  ||[F,DS]|| = 1.442e+00  DIIS= 2  attempt=12  [  3.05s]
  iter    3  E =    -228.0136752165 Ha  dE = -1.120e-01  ||[F,DS]|| = 6.784e-01  DIIS= 3  attempt=12  [  3.06s]
  iter    4  E =    -228.0484940921 Ha  dE = -3.482e-02  ||[F,DS]|| = 9.780e-02  DIIS= 4  attempt=12  [  3.07s]
  iter    5  E =    -228.0493085873 Ha  dE = -8.145e-04  ||[F,DS]|| = 1.603e-02  DIIS= 5  attempt=12  [  3.08s]
  iter    6  E =    -228.0493458647 Ha  dE = -3.728e-05  ||[F,DS]|| = 3.940e-03  DIIS= 6  attempt=12  [  3.09s]
  iter    7  E =    -228.0493491919 Ha  dE = -3.327e-06  ||[F,DS]|| = 6.105e-04  DIIS= 7  attempt=12  [  3.10s]
  iter    8  E =    -228.0493492746 Ha  dE = -8.264e-08  ||[F,DS]|| = 1.129e-04  DIIS= 8  attempt=12  [  3.11s]
  iter    9  E =    -228.0493492770 Ha  dE = -2.391e-09  ||[F,DS]|| = 4.097e-05  DIIS= 8  attempt=12  [  3.11s]
  iter   10  E =    -228.0493492772 Ha  dE = -2.447e-10  ||[F,DS]|| = 1.527e-05  DIIS= 8  attempt=12  [  3.12s]
  iter   11  E =    -228.0493492772 Ha  dE = -3.433e-11  ||[F,DS]|| = 2.162e-06  DIIS= 8  attempt=12  [  3.12s]
  iter   12  E =    -228.0493492772 Ha  dE = -4.547e-13  ||[F,DS]|| = 5.738e-07  DIIS= 8  attempt=12  [  3.13s]
  iter    1  E =    -228.1347615535 Ha  ||[F,DS]|| = 1.237e+01  DIIS= 1  attempt=13  [  3.23s]
  iter    2  E =    -227.9016582444 Ha  dE = +2.331e-01  ||[F,DS]|| = 1.442e+00  DIIS= 2  attempt=13  [  3.24s]
  iter    3  E =    -228.0136752165 Ha  dE = -1.120e-01  ||[F,DS]|| = 6.784e-01  DIIS= 3  attempt=13  [  3.25s]
  iter    4  E =    -228.0484940921 Ha  dE = -3.482e-02  ||[F,DS]|| = 9.780e-02  DIIS= 4  attempt=13  [  3.26s]
  iter    5  E =    -228.0493085873 Ha  dE = -8.145e-04  ||[F,DS]|| = 1.603e-02  DIIS= 5  attempt=13  [  3.27s]
  iter    6  E =    -228.0493458647 Ha  dE = -3.728e-05  ||[F,DS]|| = 3.940e-03  DIIS= 6  attempt=13  [  3.27s]
  iter    7  E =    -228.0493491919 Ha  dE = -3.327e-06  ||[F,DS]|| = 6.105e-04  DIIS= 7  attempt=13  [  3.28s]
  iter    8  E =    -228.0493492746 Ha  dE = -8.264e-08  ||[F,DS]|| = 1.129e-04  DIIS= 8  attempt=13  [  3.29s]
  iter    9  E =    -228.0493492770 Ha  dE = -2.391e-09  ||[F,DS]|| = 4.097e-05  DIIS= 8  attempt=13  [  3.29s]
  iter   10  E =    -228.0493492772 Ha  dE = -2.447e-10  ||[F,DS]|| = 1.527e-05  DIIS= 8  attempt=13  [  3.30s]
  iter   11  E =    -228.0493492772 Ha  dE = -3.433e-11  ||[F,DS]|| = 2.162e-06  DIIS= 8  attempt=13  [  3.31s]
  iter   12  E =    -228.0493492772 Ha  dE = -4.547e-13  ||[F,DS]|| = 5.738e-07  DIIS= 8  attempt=13  [  3.32s]
  iter    1  E =    -228.1002457799 Ha  ||[F,DS]|| = 1.215e+01  DIIS= 1  attempt=14  [  3.52s]
  iter    2  E =    -227.9052462462 Ha  dE = +1.950e-01  ||[F,DS]|| = 1.429e+00  DIIS= 2  attempt=14  [  3.53s]
  iter    3  E =    -228.0157875330 Ha  dE = -1.105e-01  ||[F,DS]|| = 6.722e-01  DIIS= 3  attempt=14  [  3.54s]
  iter    4  E =    -228.0501974382 Ha  dE = -3.441e-02  ||[F,DS]|| = 9.701e-02  DIIS= 4  attempt=14  [  3.56s]
  iter    5  E =    -228.0509979931 Ha  dE = -8.006e-04  ||[F,DS]|| = 1.562e-02  DIIS= 5  attempt=14  [  3.56s]
  iter    6  E =    -228.0510334402 Ha  dE = -3.545e-05  ||[F,DS]|| = 3.910e-03  DIIS= 6  attempt=14  [  3.57s]
  iter    7  E =    -228.0510366852 Ha  dE = -3.245e-06  ||[F,DS]|| = 6.868e-04  DIIS= 7  attempt=14  [  3.58s]
  iter    8  E =    -228.0510367706 Ha  dE = -8.541e-08  ||[F,DS]|| = 2.789e-04  DIIS= 8  attempt=14  [  3.58s]
  iter    9  E =    -228.0510367792 Ha  dE = -8.602e-09  ||[F,DS]|| = 5.730e-05  DIIS= 8  attempt=14  [  3.59s]
  iter   10  E =    -228.0510367798 Ha  dE = -6.112e-10  ||[F,DS]|| = 1.467e-05  DIIS= 8  attempt=14  [  3.60s]
  iter   11  E =    -228.0510367799 Ha  dE = -4.553e-11  ||[F,DS]|| = 2.138e-06  DIIS= 8  attempt=14  [  3.61s]
  iter   12  E =    -228.0510367799 Ha  dE = -1.080e-12  ||[F,DS]|| = 5.059e-07  DIIS= 8  attempt=14  [  3.62s]
  iter    1  E =    -228.1002457799 Ha  ||[F,DS]|| = 1.215e+01  DIIS= 1  attempt=15  [  3.75s]
  iter    2  E =    -227.9052462462 Ha  dE = +1.950e-01  ||[F,DS]|| = 1.429e+00  DIIS= 2  attempt=15  [  3.76s]
  iter    3  E =    -228.0157875330 Ha  dE = -1.105e-01  ||[F,DS]|| = 6.722e-01  DIIS= 3  attempt=15  [  3.76s]
  iter    4  E =    -228.0501974382 Ha  dE = -3.441e-02  ||[F,DS]|| = 9.701e-02  DIIS= 4  attempt=15  [  3.77s]
  iter    5  E =    -228.0509979931 Ha  dE = -8.006e-04  ||[F,DS]|| = 1.562e-02  DIIS= 5  attempt=15  [  3.78s]
  iter    6  E =    -228.0510334402 Ha  dE = -3.545e-05  ||[F,DS]|| = 3.910e-03  DIIS= 6  attempt=15  [  3.78s]
  iter    7  E =    -228.0510366852 Ha  dE = -3.245e-06  ||[F,DS]|| = 6.868e-04  DIIS= 7  attempt=15  [  3.79s]
  iter    8  E =    -228.0510367706 Ha  dE = -8.541e-08  ||[F,DS]|| = 2.789e-04  DIIS= 8  attempt=15  [  3.80s]
  iter    9  E =    -228.0510367792 Ha  dE = -8.602e-09  ||[F,DS]|| = 5.730e-05  DIIS= 8  attempt=15  [  3.81s]
  iter   10  E =    -228.0510367798 Ha  dE = -6.112e-10  ||[F,DS]|| = 1.467e-05  DIIS= 8  attempt=15  [  3.82s]
  iter   11  E =    -228.0510367799 Ha  dE = -4.553e-11  ||[F,DS]|| = 2.138e-06  DIIS= 8  attempt=15  [  3.82s]
  iter   12  E =    -228.0510367799 Ha  dE = -1.080e-12  ||[F,DS]|| = 5.059e-07  DIIS= 8  attempt=15  [  3.83s]
  iter    1  E =    -227.9243146685 Ha  ||[F,DS]|| = 1.132e+01  DIIS= 1  attempt=16  [  4.05s]
  iter    2  E =    -227.8704067794 Ha  dE = +5.391e-02  ||[F,DS]|| = 1.421e+00  DIIS= 2  attempt=16  [  4.06s]
  iter    3  E =    -227.9811055828 Ha  dE = -1.107e-01  ||[F,DS]|| = 6.789e-01  DIIS= 3  attempt=16  [  4.06s]
  iter    4  E =    -228.0170327228 Ha  dE = -3.593e-02  ||[F,DS]|| = 9.880e-02  DIIS= 4  attempt=16  [  4.07s]
  iter    5  E =    -228.0179275298 Ha  dE = -8.948e-04  ||[F,DS]|| = 1.671e-02  DIIS= 5  attempt=16  [  4.08s]
  iter    6  E =    -228.0179727414 Ha  dE = -4.521e-05  ||[F,DS]|| = 4.889e-03  DIIS= 6  attempt=16  [  4.09s]
  iter    7  E =    -228.0179771957 Ha  dE = -4.454e-06  ||[F,DS]|| = 1.933e-03  DIIS= 7  attempt=16  [  4.10s]
  iter    8  E =    -228.0179776545 Ha  dE = -4.588e-07  ||[F,DS]|| = 3.434e-04  DIIS= 8  attempt=16  [  4.11s]
  iter    9  E =    -228.0179776771 Ha  dE = -2.263e-08  ||[F,DS]|| = 6.794e-05  DIIS= 8  attempt=16  [  4.12s]
  iter   10  E =    -228.0179776781 Ha  dE = -1.007e-09  ||[F,DS]|| = 1.908e-05  DIIS= 8  attempt=16  [  4.12s]
  iter   11  E =    -228.0179776782 Ha  dE = -7.856e-11  ||[F,DS]|| = 3.140e-06  DIIS= 8  attempt=16  [  4.13s]
  iter   12  E =    -228.0179776782 Ha  dE = -1.535e-12  ||[F,DS]|| = 7.134e-07  DIIS= 8  attempt=16  [  4.14s]
  iter    1  E =    -227.9243146685 Ha  ||[F,DS]|| = 1.132e+01  DIIS= 1  attempt=17  [  4.28s]
  iter    2  E =    -227.8704067794 Ha  dE = +5.391e-02  ||[F,DS]|| = 1.421e+00  DIIS= 2  attempt=17  [  4.29s]
  iter    3  E =    -227.9811055828 Ha  dE = -1.107e-01  ||[F,DS]|| = 6.789e-01  DIIS= 3  attempt=17  [  4.30s]
  iter    4  E =    -228.0170327228 Ha  dE = -3.593e-02  ||[F,DS]|| = 9.880e-02  DIIS= 4  attempt=17  [  4.30s]
  iter    5  E =    -228.0179275298 Ha  dE = -8.948e-04  ||[F,DS]|| = 1.671e-02  DIIS= 5  attempt=17  [  4.31s]
  iter    6  E =    -228.0179727414 Ha  dE = -4.521e-05  ||[F,DS]|| = 4.889e-03  DIIS= 6  attempt=17  [  4.32s]
  iter    7  E =    -228.0179771957 Ha  dE = -4.454e-06  ||[F,DS]|| = 1.933e-03  DIIS= 7  attempt=17  [  4.33s]
  iter    8  E =    -228.0179776545 Ha  dE = -4.588e-07  ||[F,DS]|| = 3.434e-04  DIIS= 8  attempt=17  [  4.33s]
  iter    9  E =    -228.0179776771 Ha  dE = -2.263e-08  ||[F,DS]|| = 6.794e-05  DIIS= 8  attempt=17  [  4.34s]
  iter   10  E =    -228.0179776781 Ha  dE = -1.007e-09  ||[F,DS]|| = 1.908e-05  DIIS= 8  attempt=17  [  4.35s]
  iter   11  E =    -228.0179776782 Ha  dE = -7.856e-11  ||[F,DS]|| = 3.140e-06  DIIS= 8  attempt=17  [  4.36s]
  iter   12  E =    -228.0179776782 Ha  dE = -1.535e-12  ||[F,DS]|| = 7.134e-07  DIIS= 8  attempt=17  [  4.36s]
  iter    1  E =    -228.0876125430 Ha  ||[F,DS]|| = 1.207e+01  DIIS= 1  attempt=18  [  4.57s]
  iter    2  E =    -227.9062331008 Ha  dE = +1.814e-01  ||[F,DS]|| = 1.426e+00  DIIS= 2  attempt=18  [  4.58s]
  iter    3  E =    -228.0163379345 Ha  dE = -1.101e-01  ||[F,DS]|| = 6.704e-01  DIIS= 3  attempt=18  [  4.58s]
  iter    4  E =    -228.0506503229 Ha  dE = -3.431e-02  ||[F,DS]|| = 9.681e-02  DIIS= 4  attempt=18  [  4.59s]
  iter    5  E =    -228.0514470827 Ha  dE = -7.968e-04  ||[F,DS]|| = 1.549e-02  DIIS= 5  attempt=18  [  4.60s]
  iter    6  E =    -228.0514819059 Ha  dE = -3.482e-05  ||[F,DS]|| = 3.880e-03  DIIS= 6  attempt=18  [  4.61s]
  iter    7  E =    -228.0514851151 Ha  dE = -3.209e-06  ||[F,DS]|| = 6.031e-04  DIIS= 7  attempt=18  [  4.61s]
  iter    8  E =    -228.0514851963 Ha  dE = -8.114e-08  ||[F,DS]|| = 1.081e-04  DIIS= 8  attempt=18  [  4.62s]
  iter    9  E =    -228.0514851987 Ha  dE = -2.419e-09  ||[F,DS]|| = 2.924e-05  DIIS= 8  attempt=18  [  4.64s]
  iter   10  E =    -228.0514851989 Ha  dE = -1.792e-10  ||[F,DS]|| = 7.801e-06  DIIS= 8  attempt=18  [  4.64s]
  iter   11  E =    -228.0514851989 Ha  dE = -6.253e-12  ||[F,DS]|| = 2.879e-06  DIIS= 8  attempt=18  [  4.65s]
  iter   12  E =    -228.0514851989 Ha  dE = -1.023e-12  ||[F,DS]|| = 4.915e-07  DIIS= 8  attempt=18  [  4.66s]
  iter    1  E =    -228.0876125430 Ha  ||[F,DS]|| = 1.207e+01  DIIS= 1  attempt=19  [  4.77s]
  iter    2  E =    -227.9062331008 Ha  dE = +1.814e-01  ||[F,DS]|| = 1.426e+00  DIIS= 2  attempt=19  [  4.78s]
  iter    3  E =    -228.0163379345 Ha  dE = -1.101e-01  ||[F,DS]|| = 6.704e-01  DIIS= 3  attempt=19  [  4.79s]
  iter    4  E =    -228.0506503229 Ha  dE = -3.431e-02  ||[F,DS]|| = 9.681e-02  DIIS= 4  attempt=19  [  4.80s]
  iter    5  E =    -228.0514470827 Ha  dE = -7.968e-04  ||[F,DS]|| = 1.549e-02  DIIS= 5  attempt=19  [  4.80s]
  iter    6  E =    -228.0514819059 Ha  dE = -3.482e-05  ||[F,DS]|| = 3.880e-03  DIIS= 6  attempt=19  [  4.81s]
  iter    7  E =    -228.0514851151 Ha  dE = -3.209e-06  ||[F,DS]|| = 6.031e-04  DIIS= 7  attempt=19  [  4.82s]
  iter    8  E =    -228.0514851963 Ha  dE = -8.114e-08  ||[F,DS]|| = 1.081e-04  DIIS= 8  attempt=19  [  4.83s]
  iter    9  E =    -228.0514851987 Ha  dE = -2.419e-09  ||[F,DS]|| = 2.924e-05  DIIS= 8  attempt=19  [  4.84s]
  iter   10  E =    -228.0514851989 Ha  dE = -1.792e-10  ||[F,DS]|| = 7.801e-06  DIIS= 8  attempt=19  [  4.85s]
  iter   11  E =    -228.0514851989 Ha  dE = -6.253e-12  ||[F,DS]|| = 2.879e-06  DIIS= 8  attempt=19  [  4.85s]
  iter   12  E =    -228.0514851989 Ha  dE = -1.023e-12  ||[F,DS]|| = 4.915e-07  DIIS= 8  attempt=19  [  4.86s]
  iter    1  E =    -228.0899030173 Ha  ||[F,DS]|| = 1.206e+01  DIIS= 1  attempt=20  [  5.02s]
  iter    2  E =    -227.9067951669 Ha  dE = +1.831e-01  ||[F,DS]|| = 1.425e+00  DIIS= 2  attempt=20  [  5.03s]
  iter    3  E =    -228.0170040669 Ha  dE = -1.102e-01  ||[F,DS]|| = 6.687e-01  DIIS= 3  attempt=20  [  5.03s]
  iter    4  E =    -228.0512188816 Ha  dE = -3.421e-02  ||[F,DS]|| = 9.622e-02  DIIS= 4  attempt=20  [  5.04s]
  iter    5  E =    -228.0519987316 Ha  dE = -7.799e-04  ||[F,DS]|| = 1.503e-02  DIIS= 5  attempt=20  [  5.05s]
  iter    6  E =    -228.0520306833 Ha  dE = -3.195e-05  ||[F,DS]|| = 3.738e-03  DIIS= 6  attempt=20  [  5.06s]
  iter    7  E =    -228.0520335703 Ha  dE = -2.887e-06  ||[F,DS]|| = 7.094e-04  DIIS= 7  attempt=20  [  5.06s]
  iter    8  E =    -228.0520336525 Ha  dE = -8.216e-08  ||[F,DS]|| = 2.956e-04  DIIS= 8  attempt=20  [  5.07s]
  iter    9  E =    -228.0520336624 Ha  dE = -9.922e-09  ||[F,DS]|| = 5.287e-05  DIIS= 8  attempt=20  [  5.08s]
  iter   10  E =    -228.0520336629 Ha  dE = -5.261e-10  ||[F,DS]|| = 1.408e-05  DIIS= 8  attempt=20  [  5.08s]
  iter   11  E =    -228.0520336630 Ha  dE = -4.189e-11  ||[F,DS]|| = 2.200e-06  DIIS= 8  attempt=20  [  5.09s]
  iter   12  E =    -228.0520336630 Ha  dE = -1.194e-12  ||[F,DS]|| = 4.287e-07  DIIS= 8  attempt=20  [  5.09s]
  iter    1  E =    -228.0899030173 Ha  ||[F,DS]|| = 1.206e+01  DIIS= 1  attempt=21  [  5.19s]
  iter    2  E =    -227.9067951669 Ha  dE = +1.831e-01  ||[F,DS]|| = 1.425e+00  DIIS= 2  attempt=21  [  5.19s]
  iter    3  E =    -228.0170040669 Ha  dE = -1.102e-01  ||[F,DS]|| = 6.687e-01  DIIS= 3  attempt=21  [  5.20s]
  iter    4  E =    -228.0512188816 Ha  dE = -3.421e-02  ||[F,DS]|| = 9.622e-02  DIIS= 4  attempt=21  [  5.21s]
  iter    5  E =    -228.0519987316 Ha  dE = -7.799e-04  ||[F,DS]|| = 1.503e-02  DIIS= 5  attempt=21  [  5.21s]
  iter    6  E =    -228.0520306833 Ha  dE = -3.195e-05  ||[F,DS]|| = 3.738e-03  DIIS= 6  attempt=21  [  5.22s]
  iter    7  E =    -228.0520335703 Ha  dE = -2.887e-06  ||[F,DS]|| = 7.094e-04  DIIS= 7  attempt=21  [  5.23s]
  iter    8  E =    -228.0520336525 Ha  dE = -8.216e-08  ||[F,DS]|| = 2.956e-04  DIIS= 8  attempt=21  [  5.23s]
  iter    9  E =    -228.0520336624 Ha  dE = -9.922e-09  ||[F,DS]|| = 5.287e-05  DIIS= 8  attempt=21  [  5.24s]
  iter   10  E =    -228.0520336629 Ha  dE = -5.261e-10  ||[F,DS]|| = 1.408e-05  DIIS= 8  attempt=21  [  5.25s]
  iter   11  E =    -228.0520336630 Ha  dE = -4.189e-11  ||[F,DS]|| = 2.200e-06  DIIS= 8  attempt=21  [  5.25s]
  iter   12  E =    -228.0520336630 Ha  dE = -1.194e-12  ||[F,DS]|| = 4.287e-07  DIIS= 8  attempt=21  [  5.26s]
  iter    1  E =    -228.0546479264 Ha  ||[F,DS]|| = 1.193e+01  DIIS= 1  attempt=22  [  5.44s]
  iter    2  E =    -227.9009504613 Ha  dE = +1.537e-01  ||[F,DS]|| = 1.431e+00  DIIS= 2  attempt=22  [  5.45s]
  iter    3  E =    -228.0122548274 Ha  dE = -1.113e-01  ||[F,DS]|| = 6.727e-01  DIIS= 3  attempt=22  [  5.46s]
  iter    4  E =    -228.0471776650 Ha  dE = -3.492e-02  ||[F,DS]|| = 9.649e-02  DIIS= 4  attempt=22  [  5.46s]
  iter    5  E =    -228.0479493491 Ha  dE = -7.717e-04  ||[F,DS]|| = 1.563e-02  DIIS= 5  attempt=22  [  5.47s]
  iter    6  E =    -228.0479793859 Ha  dE = -3.004e-05  ||[F,DS]|| = 5.168e-03  DIIS= 6  attempt=22  [  5.48s]
  iter    7  E =    -228.0479824912 Ha  dE = -3.105e-06  ||[F,DS]|| = 1.927e-03  DIIS= 7  attempt=22  [  5.48s]
  iter    8  E =    -228.0479830290 Ha  dE = -5.379e-07  ||[F,DS]|| = 2.519e-04  DIIS= 8  attempt=22  [  5.49s]
  iter    9  E =    -228.0479830409 Ha  dE = -1.192e-08  ||[F,DS]|| = 4.562e-05  DIIS= 8  attempt=22  [  5.50s]
  iter   10  E =    -228.0479830412 Ha  dE = -3.069e-10  ||[F,DS]|| = 1.739e-05  DIIS= 8  attempt=22  [  5.51s]
  iter   11  E =    -228.0479830413 Ha  dE = -3.922e-11  ||[F,DS]|| = 5.994e-06  DIIS= 8  attempt=22  [  5.51s]
  iter   12  E =    -228.0479830413 Ha  dE = -6.253e-12  ||[F,DS]|| = 9.099e-07  DIIS= 8  attempt=22  [  5.52s]
  iter    1  E =    -228.0546479264 Ha  ||[F,DS]|| = 1.193e+01  DIIS= 1  attempt=23  [  5.62s]
  iter    2  E =    -227.9009504613 Ha  dE = +1.537e-01  ||[F,DS]|| = 1.431e+00  DIIS= 2  attempt=23  [  5.63s]
  iter    3  E =    -228.0122548274 Ha  dE = -1.113e-01  ||[F,DS]|| = 6.727e-01  DIIS= 3  attempt=23  [  5.64s]
  iter    4  E =    -228.0471776650 Ha  dE = -3.492e-02  ||[F,DS]|| = 9.649e-02  DIIS= 4  attempt=23  [  5.65s]
  iter    5  E =    -228.0479493491 Ha  dE = -7.717e-04  ||[F,DS]|| = 1.563e-02  DIIS= 5  attempt=23  [  5.66s]
  iter    6  E =    -228.0479793859 Ha  dE = -3.004e-05  ||[F,DS]|| = 5.168e-03  DIIS= 6  attempt=23  [  5.66s]
  iter    7  E =    -228.0479824912 Ha  dE = -3.105e-06  ||[F,DS]|| = 1.927e-03  DIIS= 7  attempt=23  [  5.67s]
  iter    8  E =    -228.0479830290 Ha  dE = -5.379e-07  ||[F,DS]|| = 2.519e-04  DIIS= 8  attempt=23  [  5.68s]
  iter    9  E =    -228.0479830409 Ha  dE = -1.192e-08  ||[F,DS]|| = 4.562e-05  DIIS= 8  attempt=23  [  5.69s]
  iter   10  E =    -228.0479830412 Ha  dE = -3.069e-10  ||[F,DS]|| = 1.739e-05  DIIS= 8  attempt=23  [  5.70s]
  iter   11  E =    -228.0479830413 Ha  dE = -3.922e-11  ||[F,DS]|| = 5.994e-06  DIIS= 8  attempt=23  [  5.71s]
  iter   12  E =    -228.0479830413 Ha  dE = -6.253e-12  ||[F,DS]|| = 9.099e-07  DIIS= 8  attempt=23  [  5.72s]
  iter    1  E =    -228.0871083931 Ha  ||[F,DS]|| = 1.205e+01  DIIS= 1  attempt=24  [  5.88s]
  iter    2  E =    -227.9069662927 Ha  dE = +1.801e-01  ||[F,DS]|| = 1.425e+00  DIIS= 2  attempt=24  [  5.89s]
  iter    3  E =    -228.0172988783 Ha  dE = -1.103e-01  ||[F,DS]|| = 6.684e-01  DIIS= 3  attempt=24  [  5.89s]
  iter    4  E =    -228.0515410994 Ha  dE = -3.424e-02  ||[F,DS]|| = 9.591e-02  DIIS= 4  attempt=24  [  5.90s]
  iter    5  E =    -228.0523122221 Ha  dE = -7.711e-04  ||[F,DS]|| = 1.480e-02  DIIS= 5  attempt=24  [  5.91s]
  iter    6  E =    -228.0523426709 Ha  dE = -3.045e-05  ||[F,DS]|| = 3.661e-03  DIIS= 6  attempt=24  [  5.92s]
  iter    7  E =    -228.0523453574 Ha  dE = -2.687e-06  ||[F,DS]|| = 8.237e-04  DIIS= 7  attempt=24  [  5.92s]
  iter    8  E =    -228.0523454503 Ha  dE = -9.284e-08  ||[F,DS]|| = 3.165e-04  DIIS= 8  attempt=24  [  5.93s]
  iter    9  E =    -228.0523454627 Ha  dE = -1.245e-08  ||[F,DS]|| = 4.899e-05  DIIS= 8  attempt=24  [  5.94s]
  iter   10  E =    -228.0523454632 Ha  dE = -4.653e-10  ||[F,DS]|| = 1.352e-05  DIIS= 8  attempt=24  [  5.95s]
  iter   11  E =    -228.0523454632 Ha  dE = -3.962e-11  ||[F,DS]|| = 2.270e-06  DIIS= 8  attempt=24  [  5.95s]
  iter   12  E =    -228.0523454632 Ha  dE = -5.116e-13  ||[F,DS]|| = 4.524e-07  DIIS= 8  attempt=24  [  5.96s]
  iter    1  E =    -228.0871083931 Ha  ||[F,DS]|| = 1.205e+01  DIIS= 1  attempt=25  [  6.04s]
  iter    2  E =    -227.9069662927 Ha  dE = +1.801e-01  ||[F,DS]|| = 1.425e+00  DIIS= 2  attempt=25  [  6.05s]
  iter    3  E =    -228.0172988783 Ha  dE = -1.103e-01  ||[F,DS]|| = 6.684e-01  DIIS= 3  attempt=25  [  6.05s]
  iter    4  E =    -228.0515410994 Ha  dE = -3.424e-02  ||[F,DS]|| = 9.591e-02  DIIS= 4  attempt=25  [  6.06s]
  iter    5  E =    -228.0523122221 Ha  dE = -7.711e-04  ||[F,DS]|| = 1.480e-02  DIIS= 5  attempt=25  [  6.07s]
  iter    6  E =    -228.0523426709 Ha  dE = -3.045e-05  ||[F,DS]|| = 3.661e-03  DIIS= 6  attempt=25  [  6.07s]
  iter    7  E =    -228.0523453574 Ha  dE = -2.687e-06  ||[F,DS]|| = 8.237e-04  DIIS= 7  attempt=25  [  6.08s]
  iter    8  E =    -228.0523454503 Ha  dE = -9.284e-08  ||[F,DS]|| = 3.165e-04  DIIS= 8  attempt=25  [  6.09s]
  iter    9  E =    -228.0523454627 Ha  dE = -1.245e-08  ||[F,DS]|| = 4.899e-05  DIIS= 8  attempt=25  [  6.10s]
  iter   10  E =    -228.0523454632 Ha  dE = -4.653e-10  ||[F,DS]|| = 1.352e-05  DIIS= 8  attempt=25  [  6.11s]
  iter   11  E =    -228.0523454632 Ha  dE = -3.962e-11  ||[F,DS]|| = 2.270e-06  DIIS= 8  attempt=25  [  6.11s]
  iter   12  E =    -228.0523454632 Ha  dE = -5.116e-13  ||[F,DS]|| = 4.524e-07  DIIS= 8  attempt=25  [  6.12s]
  iter    1  E =    -228.0440643107 Ha  ||[F,DS]|| = 1.188e+01  DIIS= 1  attempt=26  [  6.29s]
  iter    2  E =    -227.9054301854 Ha  dE = +1.386e-01  ||[F,DS]|| = 1.429e+00  DIIS= 2  attempt=26  [  6.30s]
  iter    3  E =    -228.0161726969 Ha  dE = -1.107e-01  ||[F,DS]|| = 6.739e-01  DIIS= 3  attempt=26  [  6.31s]
  iter    4  E =    -228.0511439369 Ha  dE = -3.497e-02  ||[F,DS]|| = 9.644e-02  DIIS= 4  attempt=26  [  6.32s]
  iter    5  E =    -228.0519293916 Ha  dE = -7.855e-04  ||[F,DS]|| = 1.502e-02  DIIS= 5  attempt=26  [  6.32s]
  iter    6  E =    -228.0519610362 Ha  dE = -3.164e-05  ||[F,DS]|| = 3.578e-03  DIIS= 6  attempt=26  [  6.33s]
  iter    7  E =    -228.0519636136 Ha  dE = -2.577e-06  ||[F,DS]|| = 6.038e-04  DIIS= 7  attempt=26  [  6.34s]
  iter    8  E =    -228.0519636742 Ha  dE = -6.060e-08  ||[F,DS]|| = 2.286e-04  DIIS= 8  attempt=26  [  6.35s]
  iter    9  E =    -228.0519636795 Ha  dE = -5.335e-09  ||[F,DS]|| = 4.683e-05  DIIS= 8  attempt=26  [  6.35s]
  iter   10  E =    -228.0519636799 Ha  dE = -3.228e-10  ||[F,DS]|| = 1.179e-05  DIIS= 8  attempt=26  [  6.36s]
  iter   11  E =    -228.0519636799 Ha  dE = -2.842e-11  ||[F,DS]|| = 2.314e-06  DIIS= 8  attempt=26  [  6.37s]
  iter   12  E =    -228.0519636799 Ha  dE = -1.421e-12  ||[F,DS]|| = 2.695e-07  DIIS= 8  attempt=26  [  6.38s]
  iter    1  E =    -228.0440643107 Ha  ||[F,DS]|| = 1.188e+01  DIIS= 1  attempt=27  [  6.48s]
  iter    2  E =    -227.9054301854 Ha  dE = +1.386e-01  ||[F,DS]|| = 1.429e+00  DIIS= 2  attempt=27  [  6.48s]
  iter    3  E =    -228.0161726969 Ha  dE = -1.107e-01  ||[F,DS]|| = 6.739e-01  DIIS= 3  attempt=27  [  6.49s]
  iter    4  E =    -228.0511439369 Ha  dE = -3.497e-02  ||[F,DS]|| = 9.644e-02  DIIS= 4  attempt=27  [  6.50s]
  iter    5  E =    -228.0519293916 Ha  dE = -7.855e-04  ||[F,DS]|| = 1.502e-02  DIIS= 5  attempt=27  [  6.50s]
  iter    6  E =    -228.0519610362 Ha  dE = -3.164e-05  ||[F,DS]|| = 3.578e-03  DIIS= 6  attempt=27  [  6.51s]
  iter    7  E =    -228.0519636136 Ha  dE = -2.577e-06  ||[F,DS]|| = 6.038e-04  DIIS= 7  attempt=27  [  6.51s]
  iter    8  E =    -228.0519636742 Ha  dE = -6.060e-08  ||[F,DS]|| = 2.286e-04  DIIS= 8  attempt=27  [  6.52s]
  iter    9  E =    -228.0519636795 Ha  dE = -5.335e-09  ||[F,DS]|| = 4.683e-05  DIIS= 8  attempt=27  [  6.53s]
  iter   10  E =    -228.0519636799 Ha  dE = -3.228e-10  ||[F,DS]|| = 1.179e-05  DIIS= 8  attempt=27  [  6.54s]
  iter   11  E =    -228.0519636799 Ha  dE = -2.842e-11  ||[F,DS]|| = 2.314e-06  DIIS= 8  attempt=27  [  6.54s]
  iter   12  E =    -228.0519636799 Ha  dE = -1.421e-12  ||[F,DS]|| = 2.695e-07  DIIS= 8  attempt=27  [  6.55s]
  iter    1  E =    -228.0726717703 Ha  ||[F,DS]|| = 1.199e+01  DIIS= 1  attempt=28  [  6.75s]
  iter    2  E =    -227.9069722333 Ha  dE = +1.657e-01  ||[F,DS]|| = 1.426e+00  DIIS= 2  attempt=28  [  6.75s]
  iter    3  E =    -228.0174262062 Ha  dE = -1.105e-01  ||[F,DS]|| = 6.700e-01  DIIS= 3  attempt=28  [  6.76s]
  iter    4  E =    -228.0518986917 Ha  dE = -3.447e-02  ||[F,DS]|| = 9.594e-02  DIIS= 4  attempt=28  [  6.76s]
  iter    5  E =    -228.0526712396 Ha  dE = -7.725e-04  ||[F,DS]|| = 1.479e-02  DIIS= 5  attempt=28  [  6.77s]
  iter    6  E =    -228.0527016540 Ha  dE = -3.041e-05  ||[F,DS]|| = 3.584e-03  DIIS= 6  attempt=28  [  6.78s]
  iter    7  E =    -228.0527042572 Ha  dE = -2.603e-06  ||[F,DS]|| = 6.029e-04  DIIS= 7  attempt=28  [  6.79s]
  iter    8  E =    -228.0527043224 Ha  dE = -6.526e-08  ||[F,DS]|| = 2.216e-04  DIIS= 8  attempt=28  [  6.79s]
  iter    9  E =    -228.0527043277 Ha  dE = -5.222e-09  ||[F,DS]|| = 4.986e-05  DIIS= 8  attempt=28  [  6.80s]
  iter   10  E =    -228.0527043280 Ha  dE = -3.839e-10  ||[F,DS]|| = 1.285e-05  DIIS= 8  attempt=28  [  6.80s]
  iter   11  E =    -228.0527043281 Ha  dE = -3.439e-11  ||[F,DS]|| = 2.275e-06  DIIS= 8  attempt=28  [  6.81s]
  iter   12  E =    -228.0527043281 Ha  dE = -1.194e-12  ||[F,DS]|| = 3.118e-07  DIIS= 8  attempt=28  [  6.81s]
  iter    1  E =    -228.0726717703 Ha  ||[F,DS]|| = 1.199e+01  DIIS= 1  attempt=29  [  6.89s]
  iter    2  E =    -227.9069722333 Ha  dE = +1.657e-01  ||[F,DS]|| = 1.426e+00  DIIS= 2  attempt=29  [  6.90s]
  iter    3  E =    -228.0174262062 Ha  dE = -1.105e-01  ||[F,DS]|| = 6.700e-01  DIIS= 3  attempt=29  [  6.90s]
  iter    4  E =    -228.0518986917 Ha  dE = -3.447e-02  ||[F,DS]|| = 9.594e-02  DIIS= 4  attempt=29  [  6.91s]
  iter    5  E =    -228.0526712396 Ha  dE = -7.725e-04  ||[F,DS]|| = 1.479e-02  DIIS= 5  attempt=29  [  6.92s]
  iter    6  E =    -228.0527016540 Ha  dE = -3.041e-05  ||[F,DS]|| = 3.584e-03  DIIS= 6  attempt=29  [  6.93s]
  iter    7  E =    -228.0527042572 Ha  dE = -2.603e-06  ||[F,DS]|| = 6.029e-04  DIIS= 7  attempt=29  [  6.94s]
  iter    8  E =    -228.0527043224 Ha  dE = -6.526e-08  ||[F,DS]|| = 2.216e-04  DIIS= 8  attempt=29  [  6.94s]
  iter    9  E =    -228.0527043277 Ha  dE = -5.222e-09  ||[F,DS]|| = 4.986e-05  DIIS= 8  attempt=29  [  6.95s]
  iter   10  E =    -228.0527043280 Ha  dE = -3.839e-10  ||[F,DS]|| = 1.285e-05  DIIS= 8  attempt=29  [  6.96s]
  iter   11  E =    -228.0527043281 Ha  dE = -3.439e-11  ||[F,DS]|| = 2.275e-06  DIIS= 8  attempt=29  [  6.97s]
  iter   12  E =    -228.0527043281 Ha  dE = -1.194e-12  ||[F,DS]|| = 3.118e-07  DIIS= 8  attempt=29  [  6.97s]
  iter    1  E =    -228.0721304856 Ha  ||[F,DS]|| = 1.201e+01  DIIS= 1  attempt=30  [  7.16s]
  iter    2  E =    -227.9057437375 Ha  dE = +1.664e-01  ||[F,DS]|| = 1.428e+00  DIIS= 2  attempt=30  [  7.17s]
  iter    3  E =    -228.0165825570 Ha  dE = -1.108e-01  ||[F,DS]|| = 6.710e-01  DIIS= 3  attempt=30  [  7.18s]
  iter    4  E =    -228.0512068759 Ha  dE = -3.462e-02  ||[F,DS]|| = 9.577e-02  DIIS= 4  attempt=30  [  7.18s]
  iter    5  E =    -228.0519730551 Ha  dE = -7.662e-04  ||[F,DS]|| = 1.464e-02  DIIS= 5  attempt=30  [  7.19s]
  iter    6  E =    -228.0520024036 Ha  dE = -2.935e-05  ||[F,DS]|| = 3.542e-03  DIIS= 6  attempt=30  [  7.21s]
  iter    7  E =    -228.0520048524 Ha  dE = -2.449e-06  ||[F,DS]|| = 8.121e-04  DIIS= 7  attempt=30  [  7.21s]
  iter    8  E =    -228.0520049378 Ha  dE = -8.542e-08  ||[F,DS]|| = 3.006e-04  DIIS= 8  attempt=30  [  7.22s]
  iter    9  E =    -228.0520049485 Ha  dE = -1.070e-08  ||[F,DS]|| = 4.238e-05  DIIS= 8  attempt=30  [  7.23s]
  iter   10  E =    -228.0520049489 Ha  dE = -3.297e-10  ||[F,DS]|| = 1.189e-05  DIIS= 8  attempt=30  [  7.24s]
  iter   11  E =    -228.0520049489 Ha  dE = -2.922e-11  ||[F,DS]|| = 2.342e-06  DIIS= 8  attempt=30  [  7.25s]
  iter   12  E =    -228.0520049489 Ha  dE = -6.253e-13  ||[F,DS]|| = 5.286e-07  DIIS= 8  attempt=30  [  7.26s]
  iter    1  E =    -228.0721304856 Ha  ||[F,DS]|| = 1.201e+01  DIIS= 1  attempt=31  [  7.36s]
  iter    2  E =    -227.9057437375 Ha  dE = +1.664e-01  ||[F,DS]|| = 1.428e+00  DIIS= 2  attempt=31  [  7.37s]
  iter    3  E =    -228.0165825570 Ha  dE = -1.108e-01  ||[F,DS]|| = 6.710e-01  DIIS= 3  attempt=31  [  7.38s]
  iter    4  E =    -228.0512068759 Ha  dE = -3.462e-02  ||[F,DS]|| = 9.577e-02  DIIS= 4  attempt=31  [  7.39s]
  iter    5  E =    -228.0519730551 Ha  dE = -7.662e-04  ||[F,DS]|| = 1.464e-02  DIIS= 5  attempt=31  [  7.40s]
  iter    6  E =    -228.0520024036 Ha  dE = -2.935e-05  ||[F,DS]|| = 3.542e-03  DIIS= 6  attempt=31  [  7.41s]
  iter    7  E =    -228.0520048524 Ha  dE = -2.449e-06  ||[F,DS]|| = 8.121e-04  DIIS= 7  attempt=31  [  7.41s]
  iter    8  E =    -228.0520049378 Ha  dE = -8.542e-08  ||[F,DS]|| = 3.006e-04  DIIS= 8  attempt=31  [  7.42s]
  iter    9  E =    -228.0520049485 Ha  dE = -1.070e-08  ||[F,DS]|| = 4.238e-05  DIIS= 8  attempt=31  [  7.43s]
  iter   10  E =    -228.0520049489 Ha  dE = -3.297e-10  ||[F,DS]|| = 1.189e-05  DIIS= 8  attempt=31  [  7.44s]
  iter   11  E =    -228.0520049489 Ha  dE = -2.922e-11  ||[F,DS]|| = 2.342e-06  DIIS= 8  attempt=31  [  7.45s]
  iter   12  E =    -228.0520049489 Ha  dE = -6.253e-13  ||[F,DS]|| = 5.286e-07  DIIS= 8  attempt=31  [  7.46s]
  iter    1  E =    -228.0731581661 Ha  ||[F,DS]|| = 1.200e+01  DIIS= 1  attempt=32  [  7.81s]
  iter    2  E =    -227.9070059983 Ha  dE = +1.662e-01  ||[F,DS]|| = 1.426e+00  DIIS= 2  attempt=32  [  7.81s]
  iter    3  E =    -228.0175272698 Ha  dE = -1.105e-01  ||[F,DS]|| = 6.701e-01  DIIS= 3  attempt=32  [  7.82s]
  iter    4  E =    -228.0520192500 Ha  dE = -3.449e-02  ||[F,DS]|| = 9.585e-02  DIIS= 4  attempt=32  [  7.82s]
  iter    5  E =    -228.0527886573 Ha  dE = -7.694e-04  ||[F,DS]|| = 1.472e-02  DIIS= 5  attempt=32  [  7.83s]
  iter    6  E =    -228.0528186136 Ha  dE = -2.996e-05  ||[F,DS]|| = 3.546e-03  DIIS= 6  attempt=32  [  7.84s]
  iter    7  E =    -228.0528211622 Ha  dE = -2.549e-06  ||[F,DS]|| = 5.454e-04  DIIS= 7  attempt=32  [  7.84s]
  iter    8  E =    -228.0528212237 Ha  dE = -6.152e-08  ||[F,DS]|| = 1.083e-04  DIIS= 8  attempt=32  [  7.85s]
  iter    9  E =    -228.0528212255 Ha  dE = -1.840e-09  ||[F,DS]|| = 3.878e-05  DIIS= 8  attempt=32  [  7.86s]
  iter   10  E =    -228.0528212257 Ha  dE = -1.813e-10  ||[F,DS]|| = 1.283e-05  DIIS= 8  attempt=32  [  7.86s]
  iter   11  E =    -228.0528212257 Ha  dE = -2.876e-11  ||[F,DS]|| = 2.326e-06  DIIS= 8  attempt=32  [  7.87s]
  iter   12  E =    -228.0528212257 Ha  dE = -1.478e-12  ||[F,DS]|| = 2.932e-07  DIIS= 8  attempt=32  [  7.88s]
  iter    1  E =    -228.0731581661 Ha  ||[F,DS]|| = 1.200e+01  DIIS= 1  attempt=33  [  7.97s]
  iter    2  E =    -227.9070059983 Ha  dE = +1.662e-01  ||[F,DS]|| = 1.426e+00  DIIS= 2  attempt=33  [  7.97s]
  iter    3  E =    -228.0175272698 Ha  dE = -1.105e-01  ||[F,DS]|| = 6.701e-01  DIIS= 3  attempt=33  [  7.98s]
  iter    4  E =    -228.0520192500 Ha  dE = -3.449e-02  ||[F,DS]|| = 9.585e-02  DIIS= 4  attempt=33  [  7.99s]
  iter    5  E =    -228.0527886573 Ha  dE = -7.694e-04  ||[F,DS]|| = 1.472e-02  DIIS= 5  attempt=33  [  8.00s]
  iter    6  E =    -228.0528186136 Ha  dE = -2.996e-05  ||[F,DS]|| = 3.546e-03  DIIS= 6  attempt=33  [  8.01s]
  iter    7  E =    -228.0528211622 Ha  dE = -2.549e-06  ||[F,DS]|| = 5.454e-04  DIIS= 7  attempt=33  [  8.01s]
  iter    8  E =    -228.0528212237 Ha  dE = -6.152e-08  ||[F,DS]|| = 1.083e-04  DIIS= 8  attempt=33  [  8.02s]
  iter    9  E =    -228.0528212255 Ha  dE = -1.840e-09  ||[F,DS]|| = 3.878e-05  DIIS= 8  attempt=33  [  8.03s]
  iter   10  E =    -228.0528212257 Ha  dE = -1.813e-10  ||[F,DS]|| = 1.283e-05  DIIS= 8  attempt=33  [  8.04s]
  iter   11  E =    -228.0528212257 Ha  dE = -2.876e-11  ||[F,DS]|| = 2.326e-06  DIIS= 8  attempt=33  [  8.04s]
  iter   12  E =    -228.0528212257 Ha  dE = -1.478e-12  ||[F,DS]|| = 2.932e-07  DIIS= 8  attempt=33  [  8.05s]
  iter    1  E =    -228.0881973944 Ha  ||[F,DS]|| = 1.208e+01  DIIS= 1  attempt=34  [  8.24s]
  iter    2  E =    -227.9062138317 Ha  dE = +1.820e-01  ||[F,DS]|| = 1.430e+00  DIIS= 2  attempt=34  [  8.25s]
  iter    3  E =    -228.0174007257 Ha  dE = -1.112e-01  ||[F,DS]|| = 6.695e-01  DIIS= 3  attempt=34  [  8.26s]
  iter    4  E =    -228.0519167953 Ha  dE = -3.452e-02  ||[F,DS]|| = 9.520e-02  DIIS= 4  attempt=34  [  8.27s]
  iter    5  E =    -228.0526591784 Ha  dE = -7.424e-04  ||[F,DS]|| = 1.407e-02  DIIS= 5  attempt=34  [  8.27s]
  iter    6  E =    -228.0526850328 Ha  dE = -2.585e-05  ||[F,DS]|| = 3.347e-03  DIIS= 6  attempt=34  [  8.28s]
  iter    7  E =    -228.0526871499 Ha  dE = -2.117e-06  ||[F,DS]|| = 8.456e-04  DIIS= 7  attempt=34  [  8.29s]
  iter    8  E =    -228.0526872375 Ha  dE = -8.762e-08  ||[F,DS]|| = 2.854e-04  DIIS= 8  attempt=34  [  8.29s]
  iter    9  E =    -228.0526872479 Ha  dE = -1.040e-08  ||[F,DS]|| = 3.829e-05  DIIS= 8  attempt=34  [  8.30s]
  iter   10  E =    -228.0526872482 Ha  dE = -2.666e-10  ||[F,DS]|| = 1.071e-05  DIIS= 8  attempt=34  [  8.31s]
  iter   11  E =    -228.0526872482 Ha  dE = -2.444e-11  ||[F,DS]|| = 2.147e-06  DIIS= 8  attempt=34  [  8.31s]
  iter   12  E =    -228.0526872482 Ha  dE = -8.527e-13  ||[F,DS]|| = 3.178e-07  DIIS= 8  attempt=34  [  8.32s]
  iter    1  E =    -228.0881973944 Ha  ||[F,DS]|| = 1.208e+01  DIIS= 1  attempt=35  [  8.40s]
  iter    2  E =    -227.9062138317 Ha  dE = +1.820e-01  ||[F,DS]|| = 1.430e+00  DIIS= 2  attempt=35  [  8.41s]
  iter    3  E =    -228.0174007257 Ha  dE = -1.112e-01  ||[F,DS]|| = 6.695e-01  DIIS= 3  attempt=35  [  8.41s]
  iter    4  E =    -228.0519167953 Ha  dE = -3.452e-02  ||[F,DS]|| = 9.520e-02  DIIS= 4  attempt=35  [  8.42s]
  iter    5  E =    -228.0526591784 Ha  dE = -7.424e-04  ||[F,DS]|| = 1.407e-02  DIIS= 5  attempt=35  [  8.42s]
  iter    6  E =    -228.0526850328 Ha  dE = -2.585e-05  ||[F,DS]|| = 3.347e-03  DIIS= 6  attempt=35  [  8.43s]
  iter    7  E =    -228.0526871499 Ha  dE = -2.117e-06  ||[F,DS]|| = 8.456e-04  DIIS= 7  attempt=35  [  8.44s]
  iter    8  E =    -228.0526872375 Ha  dE = -8.762e-08  ||[F,DS]|| = 2.854e-04  DIIS= 8  attempt=35  [  8.44s]
  iter    9  E =    -228.0526872479 Ha  dE = -1.040e-08  ||[F,DS]|| = 3.829e-05  DIIS= 8  attempt=35  [  8.45s]
  iter   10  E =    -228.0526872482 Ha  dE = -2.666e-10  ||[F,DS]|| = 1.071e-05  DIIS= 8  attempt=35  [  8.45s]
  iter   11  E =    -228.0526872482 Ha  dE = -2.444e-11  ||[F,DS]|| = 2.147e-06  DIIS= 8  attempt=35  [  8.46s]
  iter   12  E =    -228.0526872482 Ha  dE = -8.527e-13  ||[F,DS]|| = 3.178e-07  DIIS= 8  attempt=35  [  8.46s]
  iter    1  E =    -228.0825296270 Ha  ||[F,DS]|| = 1.205e+01  DIIS= 1  attempt=36  [  8.64s]
  iter    2  E =    -227.9071935809 Ha  dE = +1.753e-01  ||[F,DS]|| = 1.427e+00  DIIS= 2  attempt=36  [  8.65s]
  iter    3  E =    -228.0179528124 Ha  dE = -1.108e-01  ||[F,DS]|| = 6.694e-01  DIIS= 3  attempt=36  [  8.65s]
  iter    4  E =    -228.0524034643 Ha  dE = -3.445e-02  ||[F,DS]|| = 9.541e-02  DIIS= 4  attempt=36  [  8.66s]
  iter    5  E =    -228.0531574990 Ha  dE = -7.540e-04  ||[F,DS]|| = 1.437e-02  DIIS= 5  attempt=36  [  8.67s]
  iter    6  E =    -228.0531852906 Ha  dE = -2.779e-05  ||[F,DS]|| = 3.428e-03  DIIS= 6  attempt=36  [  8.67s]
  iter    7  E =    -228.0531876204 Ha  dE = -2.330e-06  ||[F,DS]|| = 6.088e-04  DIIS= 7  attempt=36  [  8.68s]
  iter    8  E =    -228.0531876820 Ha  dE = -6.165e-08  ||[F,DS]|| = 2.360e-04  DIIS= 8  attempt=36  [  8.69s]
  iter    9  E =    -228.0531876879 Ha  dE = -5.863e-09  ||[F,DS]|| = 4.453e-05  DIIS= 8  attempt=36  [  8.70s]
  iter   10  E =    -228.0531876882 Ha  dE = -3.139e-10  ||[F,DS]|| = 1.160e-05  DIIS= 8  attempt=36  [  8.70s]
  iter   11  E =    -228.0531876882 Ha  dE = -2.723e-11  ||[F,DS]|| = 2.183e-06  DIIS= 8  attempt=36  [  8.71s]
  iter   12  E =    -228.0531876882 Ha  dE = -1.023e-12  ||[F,DS]|| = 2.645e-07  DIIS= 8  attempt=36  [  8.72s]
  iter    1  E =    -228.0825296270 Ha  ||[F,DS]|| = 1.205e+01  DIIS= 1  attempt=37  [  8.84s]
  iter    2  E =    -227.9071935809 Ha  dE = +1.753e-01  ||[F,DS]|| = 1.427e+00  DIIS= 2  attempt=37  [  8.85s]
  iter    3  E =    -228.0179528124 Ha  dE = -1.108e-01  ||[F,DS]|| = 6.694e-01  DIIS= 3  attempt=37  [  8.86s]
  iter    4  E =    -228.0524034643 Ha  dE = -3.445e-02  ||[F,DS]|| = 9.541e-02  DIIS= 4  attempt=37  [  8.86s]
  iter    5  E =    -228.0531574990 Ha  dE = -7.540e-04  ||[F,DS]|| = 1.437e-02  DIIS= 5  attempt=37  [  8.87s]
  iter    6  E =    -228.0531852906 Ha  dE = -2.779e-05  ||[F,DS]|| = 3.428e-03  DIIS= 6  attempt=37  [  8.88s]
  iter    7  E =    -228.0531876204 Ha  dE = -2.330e-06  ||[F,DS]|| = 6.088e-04  DIIS= 7  attempt=37  [  8.89s]
  iter    8  E =    -228.0531876820 Ha  dE = -6.165e-08  ||[F,DS]|| = 2.360e-04  DIIS= 8  attempt=37  [  8.90s]
  iter    9  E =    -228.0531876879 Ha  dE = -5.863e-09  ||[F,DS]|| = 4.453e-05  DIIS= 8  attempt=37  [  8.90s]
  iter   10  E =    -228.0531876882 Ha  dE = -3.139e-10  ||[F,DS]|| = 1.160e-05  DIIS= 8  attempt=37  [  8.91s]
  iter   11  E =    -228.0531876882 Ha  dE = -2.723e-11  ||[F,DS]|| = 2.183e-06  DIIS= 8  attempt=37  [  8.92s]
  iter   12  E =    -228.0531876882 Ha  dE = -1.023e-12  ||[F,DS]|| = 2.645e-07  DIIS= 8  attempt=37  [  8.93s]
  iter    1  E =    -228.0734398424 Ha  ||[F,DS]|| = 1.200e+01  DIIS= 1  attempt=38  [  9.12s]
  iter    2  E =    -227.9075963423 Ha  dE = +1.658e-01  ||[F,DS]|| = 1.426e+00  DIIS= 2  attempt=38  [  9.13s]
  iter    3  E =    -228.0181005410 Ha  dE = -1.105e-01  ||[F,DS]|| = 6.691e-01  DIIS= 3  attempt=38  [  9.14s]
  iter    4  E =    -228.0525581105 Ha  dE = -3.446e-02  ||[F,DS]|| = 9.547e-02  DIIS= 4  attempt=38  [  9.15s]
  iter    5  E =    -228.0533124667 Ha  dE = -7.544e-04  ||[F,DS]|| = 1.438e-02  DIIS= 5  attempt=38  [  9.15s]
  iter    6  E =    -228.0533403168 Ha  dE = -2.785e-05  ||[F,DS]|| = 3.440e-03  DIIS= 6  attempt=38  [  9.16s]
  iter    7  E =    -228.0533426644 Ha  dE = -2.348e-06  ||[F,DS]|| = 6.304e-04  DIIS= 7  attempt=38  [  9.16s]
  iter    8  E =    -228.0533427281 Ha  dE = -6.377e-08  ||[F,DS]|| = 2.508e-04  DIIS= 8  attempt=38  [  9.17s]
  iter    9  E =    -228.0533427348 Ha  dE = -6.674e-09  ||[F,DS]|| = 4.403e-05  DIIS= 8  attempt=38  [  9.18s]
  iter   10  E =    -228.0533427351 Ha  dE = -3.180e-10  ||[F,DS]|| = 1.164e-05  DIIS= 8  attempt=38  [  9.19s]
  iter   11  E =    -228.0533427352 Ha  dE = -2.814e-11  ||[F,DS]|| = 2.179e-06  DIIS= 8  attempt=38  [  9.19s]
  iter   12  E =    -228.0533427352 Ha  dE = -1.364e-12  ||[F,DS]|| = 2.792e-07  DIIS= 8  attempt=38  [  9.20s]
  iter    1  E =    -228.0734398424 Ha  ||[F,DS]|| = 1.200e+01  DIIS= 1  attempt=39  [  9.29s]
  iter    2  E =    -227.9075963423 Ha  dE = +1.658e-01  ||[F,DS]|| = 1.426e+00  DIIS= 2  attempt=39  [  9.30s]
  iter    3  E =    -228.0181005410 Ha  dE = -1.105e-01  ||[F,DS]|| = 6.691e-01  DIIS= 3  attempt=39  [  9.31s]
  iter    4  E =    -228.0525581105 Ha  dE = -3.446e-02  ||[F,DS]|| = 9.547e-02  DIIS= 4  attempt=39  [  9.31s]
  iter    5  E =    -228.0533124667 Ha  dE = -7.544e-04  ||[F,DS]|| = 1.438e-02  DIIS= 5  attempt=39  [  9.32s]
  iter    6  E =    -228.0533403168 Ha  dE = -2.785e-05  ||[F,DS]|| = 3.440e-03  DIIS= 6  attempt=39  [  9.33s]
  iter    7  E =    -228.0533426644 Ha  dE = -2.348e-06  ||[F,DS]|| = 6.304e-04  DIIS= 7  attempt=39  [  9.34s]
  iter    8  E =    -228.0533427281 Ha  dE = -6.377e-08  ||[F,DS]|| = 2.508e-04  DIIS= 8  attempt=39  [  9.35s]
  iter    9  E =    -228.0533427348 Ha  dE = -6.674e-09  ||[F,DS]|| = 4.403e-05  DIIS= 8  attempt=39  [  9.36s]
  iter   10  E =    -228.0533427351 Ha  dE = -3.180e-10  ||[F,DS]|| = 1.164e-05  DIIS= 8  attempt=39  [  9.37s]
  iter   11  E =    -228.0533427352 Ha  dE = -2.814e-11  ||[F,DS]|| = 2.179e-06  DIIS= 8  attempt=39  [  9.38s]
  iter   12  E =    -228.0533427352 Ha  dE = -1.364e-12  ||[F,DS]|| = 2.792e-07  DIIS= 8  attempt=39  [  9.38s]
  iter    1  E =    -228.0328568525 Ha  ||[F,DS]|| = 1.182e+01  DIIS= 1  attempt=40  [  9.55s]
  iter    2  E =    -227.9060769863 Ha  dE = +1.268e-01  ||[F,DS]|| = 1.424e+00  DIIS= 2  attempt=40  [  9.56s]
  iter    3  E =    -228.0159328970 Ha  dE = -1.099e-01  ||[F,DS]|| = 6.702e-01  DIIS= 3  attempt=40  [  9.57s]
  iter    4  E =    -228.0506426472 Ha  dE = -3.471e-02  ||[F,DS]|| = 9.638e-02  DIIS= 4  attempt=40  [  9.57s]
  iter    5  E =    -228.0514118372 Ha  dE = -7.692e-04  ||[F,DS]|| = 1.505e-02  DIIS= 5  attempt=40  [  9.58s]
  iter    6  E =    -228.0514416664 Ha  dE = -2.983e-05  ||[F,DS]|| = 4.279e-03  DIIS= 6  attempt=40  [  9.58s]
  iter    7  E =    -228.0514443106 Ha  dE = -2.644e-06  ||[F,DS]|| = 1.849e-03  DIIS= 7  attempt=40  [  9.59s]
  iter    8  E =    -228.0514447401 Ha  dE = -4.295e-07  ||[F,DS]|| = 2.744e-04  DIIS= 8  attempt=40  [  9.60s]
  iter    9  E =    -228.0514447543 Ha  dE = -1.422e-08  ||[F,DS]|| = 4.307e-05  DIIS= 8  attempt=40  [  9.61s]
  iter   10  E =    -228.0514447546 Ha  dE = -3.490e-10  ||[F,DS]|| = 1.465e-05  DIIS= 8  attempt=40  [  9.62s]
  iter   11  E =    -228.0514447547 Ha  dE = -3.416e-11  ||[F,DS]|| = 6.206e-06  DIIS= 8  attempt=40  [  9.62s]
  iter   12  E =    -228.0514447547 Ha  dE = -5.571e-12  ||[F,DS]|| = 9.487e-07  DIIS= 8  attempt=40  [  9.63s]
  iter    1  E =    -228.0328568525 Ha  ||[F,DS]|| = 1.182e+01  DIIS= 1  attempt=41  [  9.73s]
  iter    2  E =    -227.9060769863 Ha  dE = +1.268e-01  ||[F,DS]|| = 1.424e+00  DIIS= 2  attempt=41  [  9.74s]
  iter    3  E =    -228.0159328970 Ha  dE = -1.099e-01  ||[F,DS]|| = 6.702e-01  DIIS= 3  attempt=41  [  9.75s]
  iter    4  E =    -228.0506426472 Ha  dE = -3.471e-02  ||[F,DS]|| = 9.638e-02  DIIS= 4  attempt=41  [  9.76s]
  iter    5  E =    -228.0514118372 Ha  dE = -7.692e-04  ||[F,DS]|| = 1.505e-02  DIIS= 5  attempt=41  [  9.77s]
  iter    6  E =    -228.0514416664 Ha  dE = -2.983e-05  ||[F,DS]|| = 4.279e-03  DIIS= 6  attempt=41  [  9.77s]
  iter    7  E =    -228.0514443106 Ha  dE = -2.644e-06  ||[F,DS]|| = 1.849e-03  DIIS= 7  attempt=41  [  9.78s]
  iter    8  E =    -228.0514447401 Ha  dE = -4.295e-07  ||[F,DS]|| = 2.744e-04  DIIS= 8  attempt=41  [  9.79s]
  iter    9  E =    -228.0514447543 Ha  dE = -1.422e-08  ||[F,DS]|| = 4.307e-05  DIIS= 8  attempt=41  [  9.80s]
  iter   10  E =    -228.0514447546 Ha  dE = -3.490e-10  ||[F,DS]|| = 1.465e-05  DIIS= 8  attempt=41  [  9.80s]
  iter   11  E =    -228.0514447547 Ha  dE = -3.416e-11  ||[F,DS]|| = 6.206e-06  DIIS= 8  attempt=41  [  9.81s]
  iter   12  E =    -228.0514447547 Ha  dE = -5.571e-12  ||[F,DS]|| = 9.487e-07  DIIS= 8  attempt=41  [  9.82s]
  iter    1  E =    -228.0682664340 Ha  ||[F,DS]|| = 1.198e+01  DIIS= 1  attempt=42  [ 10.02s]
  iter    2  E =    -227.9077858301 Ha  dE = +1.605e-01  ||[F,DS]|| = 1.426e+00  DIIS= 2  attempt=42  [ 10.03s]
  iter    3  E =    -228.0181560192 Ha  dE = -1.104e-01  ||[F,DS]|| = 6.690e-01  DIIS= 3  attempt=42  [ 10.04s]
  iter    4  E =    -228.0526233180 Ha  dE = -3.447e-02  ||[F,DS]|| = 9.552e-02  DIIS= 4  attempt=42  [ 10.05s]
  iter    5  E =    -228.0533784942 Ha  dE = -7.552e-04  ||[F,DS]|| = 1.439e-02  DIIS= 5  attempt=42  [ 10.05s]
  iter    6  E =    -228.0534064450 Ha  dE = -2.795e-05  ||[F,DS]|| = 3.437e-03  DIIS= 6  attempt=42  [ 10.06s]
  iter    7  E =    -228.0534088115 Ha  dE = -2.367e-06  ||[F,DS]|| = 5.496e-04  DIIS= 7  attempt=42  [ 10.07s]
  iter    8  E =    -228.0534088708 Ha  dE = -5.930e-08  ||[F,DS]|| = 1.435e-04  DIIS= 8  attempt=42  [ 10.08s]
  iter    9  E =    -228.0534088733 Ha  dE = -2.437e-09  ||[F,DS]|| = 4.690e-05  DIIS= 8  attempt=42  [ 10.09s]
  iter   10  E =    -228.0534088735 Ha  dE = -2.718e-10  ||[F,DS]|| = 1.176e-05  DIIS= 8  attempt=42  [ 10.10s]
  iter   11  E =    -228.0534088736 Ha  dE = -2.763e-11  ||[F,DS]|| = 2.183e-06  DIIS= 8  attempt=42  [ 10.11s]
  iter   12  E =    -228.0534088736 Ha  dE = -1.478e-12  ||[F,DS]|| = 2.629e-07  DIIS= 8  attempt=42  [ 10.12s]
  iter    1  E =    -228.0682664340 Ha  ||[F,DS]|| = 1.198e+01  DIIS= 1  attempt=43  [ 10.23s]
  iter    2  E =    -227.9077858301 Ha  dE = +1.605e-01  ||[F,DS]|| = 1.426e+00  DIIS= 2  attempt=43  [ 10.24s]
  iter    3  E =    -228.0181560192 Ha  dE = -1.104e-01  ||[F,DS]|| = 6.690e-01  DIIS= 3  attempt=43  [ 10.24s]
  iter    4  E =    -228.0526233180 Ha  dE = -3.447e-02  ||[F,DS]|| = 9.552e-02  DIIS= 4  attempt=43  [ 10.25s]
  iter    5  E =    -228.0533784942 Ha  dE = -7.552e-04  ||[F,DS]|| = 1.439e-02  DIIS= 5  attempt=43  [ 10.25s]
  iter    6  E =    -228.0534064450 Ha  dE = -2.795e-05  ||[F,DS]|| = 3.437e-03  DIIS= 6  attempt=43  [ 10.26s]
  iter    7  E =    -228.0534088115 Ha  dE = -2.367e-06  ||[F,DS]|| = 5.496e-04  DIIS= 7  attempt=43  [ 10.26s]
  iter    8  E =    -228.0534088708 Ha  dE = -5.930e-08  ||[F,DS]|| = 1.435e-04  DIIS= 8  attempt=43  [ 10.27s]
  iter    9  E =    -228.0534088733 Ha  dE = -2.437e-09  ||[F,DS]|| = 4.690e-05  DIIS= 8  attempt=43  [ 10.28s]
  iter   10  E =    -228.0534088735 Ha  dE = -2.718e-10  ||[F,DS]|| = 1.176e-05  DIIS= 8  attempt=43  [ 10.29s]
  iter   11  E =    -228.0534088736 Ha  dE = -2.763e-11  ||[F,DS]|| = 2.183e-06  DIIS= 8  attempt=43  [ 10.30s]
  iter   12  E =    -228.0534088736 Ha  dE = -1.478e-12  ||[F,DS]|| = 2.629e-07  DIIS= 8  attempt=43  [ 10.30s]
  [geometry_optimization] done ( 10.27s)
  Starting molecular SCF (RHF).
  iter    1  E =    -228.0682664340 Ha  ||[F,DS]|| = 1.198e+01  DIIS= 1  attempt=44  [ 10.54s]
  iter    2  E =    -227.9077858301 Ha  dE = +1.605e-01  ||[F,DS]|| = 1.426e+00  DIIS= 2  attempt=44  [ 10.55s]
  iter    3  E =    -228.0181560192 Ha  dE = -1.104e-01  ||[F,DS]|| = 6.690e-01  DIIS= 3  attempt=44  [ 10.55s]
  iter    4  E =    -228.0526233180 Ha  dE = -3.447e-02  ||[F,DS]|| = 9.552e-02  DIIS= 4  attempt=44  [ 10.56s]
  iter    5  E =    -228.0533784942 Ha  dE = -7.552e-04  ||[F,DS]|| = 1.439e-02  DIIS= 5  attempt=44  [ 10.57s]
  iter    6  E =    -228.0534064450 Ha  dE = -2.795e-05  ||[F,DS]|| = 3.437e-03  DIIS= 6  attempt=44  [ 10.58s]
  iter    7  E =    -228.0534088115 Ha  dE = -2.367e-06  ||[F,DS]|| = 5.496e-04  DIIS= 7  attempt=44  [ 10.59s]
  iter    8  E =    -228.0534088708 Ha  dE = -5.930e-08  ||[F,DS]|| = 1.435e-04  DIIS= 8  attempt=44  [ 10.60s]
  iter    9  E =    -228.0534088733 Ha  dE = -2.437e-09  ||[F,DS]|| = 4.690e-05  DIIS= 8  attempt=44  [ 10.61s]
  iter   10  E =    -228.0534088735 Ha  dE = -2.718e-10  ||[F,DS]|| = 1.176e-05  DIIS= 8  attempt=44  [ 10.61s]
  iter   11  E =    -228.0534088736 Ha  dE = -2.763e-11  ||[F,DS]|| = 2.183e-06  DIIS= 8  attempt=44  [ 10.62s]
  iter   12  E =    -228.0534088736 Ha  dE = -1.478e-12  ||[F,DS]|| = 2.629e-07  DIIS= 8  attempt=44  [ 10.63s]
  SCF converged in 12 iterations; E = -228.0534088736 Ha
  [write_population] - output-h2o-trimer-opt.population.txt
  [write_population] done ( 320.6ms)
  [write_xyz] - output-h2o-trimer-opt.xyz
  [write_xyz] done (   3.7ms)
  [write_molden] - output-h2o-trimer-opt.molden
  [write_molden] done (   4.9ms)
  Job total 11.38s -- output written to <vibe-qc-checkout>/examples/molecular/output-h2o-trimer-opt.out
