[CPMD-list] Adapted geometry optimization went abnormally after several thousands steps..
osirixu-cpmd at yahoo.com.cn
osirixu-cpmd at yahoo.com.cn
Tue Jun 20 19:19:33 CEST 2006
Dear Axel.
Because KPOINTS cann't work with PCG MINIMIZE, I
tried with default ODIIS to do wavefunction
optimization. Though it is still running, it seems
hard to converge as I mentioned in the previous post
(the output file is appended below). I have selected
KPOINTS MONKHORST-PACK
5 9 7
Other keywords are just the same as my previous post
(including the adapted convergence).
Any suggestions?
Sinverely yours,
Rex
June 21, 2006
--- Axel Kohlmeyer <akohlmey at cmm.upenn.edu> wrote:
> On 6/17/06, osirixu-cpmd at yahoo.com.cn
> <osirixu-cpmd at yahoo.com.cn> wrote:
> > Dear cpmders,
>
> dear rex,
>
> > steps with adapted convergence criteria, the
> > optimzatio went abnormally and reported many "NaN"
> > strings (the output file is also appended below).
> It
> > seems the LAMBDA was going bigger and bigger. Is
> it
> > because of the using of PCG MINIMIZE and LBFGS?
>
> unlikely. that is usually only an indicator that
> something
> has gone wrone before.
>
> > Well, I have tried with ODIIS, but I find it
> is
> > also too hard to reach a convergence. In addition,
> I
>
> this is strange, you don't have any complicated
> elements
> in there, so DIIS should work fine.
>
> > also encountered the same problem when running
> BOMD
> > after several hundreds of md-steps.
> >
> > Any suggestions?
>
> does the same happen when you keep the supercell
> size fixed?
>
> please look closer at the output. basically, your
> supercell is
> exploding (in y-direction).
>
> >
> > greetings,
> > Rex
> > June 18, 2006
> >
>
>
> > ** CELL ABSOLUTE **
> > ** 4.73030 4.31381 5.19292 0 0 0
> **
> > ** REFERENCE CELL ABSOLUTE
> **
> > ** 5 5 5.5 0 0 0 **
>
> this is a pretty small cell for a gamma point only
> run.
>
> > CELL PARAMETER (VOLUME= 675.4196):
>
> > CELL PARAMETER (VOLUME= 503.8368):
>
> > CELL PARAMETER (VOLUME= 794.8757):
>
> > CELL PARAMETER (VOLUME= 1027.5242):
>
> >
> > WARNING| SPLINE REGION SMALLER THAN MAXIMUM
> G-VALUE
>
> at this point your cell is far to large to fit into
> the precalculated
> spline range from the reference cell in your input.
> the whole wavefunction optimization _cannot_ work
> properly anymore.
*******************************************************************
** SINGLE POINT DENSITY OPTIMIZATION
**
*******************************************************************
NFI GEMAX CNORM ETOT
DETOT TCPU
1 6.943E-01 4.157E-02 -8.673401
0.000E+00 16.36
2 3.659E-01 2.089E-02 -24.905810
-1.623E+01 16.69
3 3.108E-01 1.516E-02 -28.255798
-3.350E+00 16.93
4 1.529E-01 1.253E-02 -29.575053
-1.319E+00 17.17
5 1.179E-01 9.946E-03 -30.216578
-6.415E-01 17.45
6 8.472E-02 5.920E-03 -30.726577
-5.100E-01 17.77
7 3.593E-02 3.424E-03 -30.918736
-1.922E-01 18.07
8 3.180E-02 2.849E-03 -30.988090
-6.935E-02 18.34
9 3.488E-02 2.882E-03 -31.024208
-3.612E-02 18.64
10 3.612E-02 2.796E-03 -31.052822
-2.861E-02 18.87
ODIIS| Insufficient progress for K = 2; reset!
11 3.707E-02 2.812E-03 -31.065785
-1.296E-02 18.91
12 3.232E-02 4.017E-03 -31.064428
1.357E-03 16.44
13 3.422E-02 2.654E-03 -31.102840
-3.841E-02 16.68
14 3.790E-02 2.539E-03 -31.123030
-2.019E-02 16.92
15 3.827E-02 2.507E-03 -31.130312
-7.282E-03 17.28
16 1.030E+00 9.467E-02 -30.994095
1.362E-01 17.57
17 4.387E-01 5.147E-02 -30.998463
-4.368E-03 17.79
18 1.493E+00 9.632E-02 -30.441610
5.569E-01 18.03
19 1.651E+00 1.178E-01 -30.110753
3.309E-01 18.32
20 3.015E-01 4.699E-02 -30.996211
-8.855E-01 18.63
21 9.864E-02 2.344E-02 -31.066804
-7.059E-02 18.93
ODIIS| Insufficient progress for K = 2; reset!
22 8.174E-02 2.166E-02 -30.992115
7.469E-02 18.91
[...]
ODIIS| Insufficient progress; reset!
397 3.173E-03 8.100E-04 -31.495712
-1.749E-06 16.27
398 1.957E-03 2.843E-04 -31.495696
1.579E-05 16.28
399 9.875E-03 1.317E-03 -31.495200
4.963E-04 16.54
400 1.614E-03 2.822E-04 -31.495696
-4.957E-04 16.82
401 8.659E-04 1.159E-04 -31.495715
-1.966E-05 17.11
402 8.513E-04 1.283E-04 -31.495716
-4.315E-07 17.37
403 8.775E-04 1.106E-04 -31.495716
-2.860E-07 17.66
404 8.724E-04 1.042E-04 -31.495717
-9.438E-07 17.92
405 8.737E-04 9.729E-05 -31.495718
-8.082E-07 18.19
406 9.238E-04 1.189E-04 -31.495718
-1.482E-07 18.48
407 9.194E-04 1.233E-04 -31.495718
2.530E-07 18.75
408 9.165E-04 1.258E-04 -31.495717
2.387E-07 18.77
ODIIS| Insufficient progress; reset!
409 9.240E-04 1.195E-04 -31.495717
4.006E-07 16.26
410 8.401E-04 1.219E-04 -31.495713
3.490E-06 16.27
411 1.511E-03 2.251E-04 -31.495704
9.721E-06 16.55
412 9.186E-04 1.230E-04 -31.495716
-1.173E-05 16.82
413 8.745E-04 1.114E-04 -31.495716
-8.744E-07 17.10
414 8.972E-04 1.057E-04 -31.495716
-8.434E-08 17.36
415 9.027E-04 9.728E-05 -31.495717
-2.354E-07 17.65
416 8.814E-04 1.111E-04 -31.495716
4.405E-07 17.93
417 8.892E-04 1.100E-04 -31.495715
1.068E-06 18.20
418 9.152E-04 1.893E-04 -31.495714
1.493E-06 18.48
419 8.767E-04 1.723E-04 -31.495714
-5.158E-07 18.74
420 8.999E-04 1.296E-04 -31.495715
-7.838E-07 18.76
ODIIS| Insufficient progress; reset!
421 2.475E-03 4.331E-04 -31.495715
4.259E-07 16.27
422 9.190E-04 1.437E-04 -31.495710
4.782E-06 16.27
423 4.926E-03 5.754E-04 -31.495619
9.117E-05 16.55
424 9.855E-04 1.434E-04 -31.495710
-9.148E-05 16.83
425 8.926E-04 1.351E-04 -31.495714
-3.614E-06 17.09
426 8.908E-04 1.007E-04 -31.495715
-1.204E-06 17.37
427 8.780E-04 1.209E-04 -31.495715
4.031E-07 17.65
428 8.985E-04 1.129E-04 -31.495715
-4.574E-07 17.92
429 9.107E-04 1.128E-04 -31.495714
7.096E-07 18.21
430 8.924E-04 1.139E-04 -31.495714
5.289E-07 18.48
431 9.227E-04 1.596E-04 -31.495712
1.610E-06 18.75
432 2.721E-03 6.160E-04 -31.495710
1.937E-06 18.76
ODIIS| Insufficient progress; reset!
433 4.263E-03 9.657E-04 -31.495707
3.424E-06 16.27
434 1.027E-03 1.396E-04 -31.495711
-4.087E-06 16.27
435 3.810E-03 5.289E-04 -31.495638
7.307E-05 16.55
436 1.039E-03 1.491E-04 -31.495711
-7.329E-05 16.82
437 9.886E-04 1.215E-04 -31.495713
-2.418E-06 17.09
438 1.009E-03 1.154E-04 -31.495714
-2.368E-07 17.37
439 9.963E-04 1.186E-04 -31.495713
6.766E-07 17.65
440 9.862E-04 1.237E-04 -31.495713
4.261E-07 17.93
441 1.010E-03 2.965E-04 -31.495711
1.950E-06 18.20
442 3.195E-03 9.061E-04 -31.495703
7.540E-06 18.48
443 3.383E-03 9.448E-04 -31.495702
8.926E-07 18.76
444 2.836E-03 7.839E-04 -31.495701
1.602E-06 18.76
ODIIS| Insufficient progress; reset!
445 3.098E-03 6.660E-04 -31.495700
6.254E-07 16.26
446 1.657E-03 1.969E-04 -31.495690
9.561E-06 16.27
447 8.821E-03 1.005E-03 -31.495398
2.926E-04 16.55
448 1.162E-03 1.785E-04 -31.495692
-2.943E-04 16.83
449 5.527E-04 8.128E-05 -31.495701
-8.480E-06 17.09
450 5.193E-04 9.136E-05 -31.495701
6.176E-08 17.37
451 5.717E-04 8.333E-05 -31.495700
4.150E-07 17.66
452 5.420E-04 7.101E-05 -31.495700
2.370E-07 17.92
453 5.584E-04 7.625E-05 -31.495700
3.551E-07 18.20
454 5.627E-04 6.958E-05 -31.495698
1.294E-06 18.48
455 5.513E-04 7.155E-05 -31.495696
2.544E-06 18.75
456 5.485E-04 9.026E-05 -31.495694
1.586E-06 18.75
ODIIS| Insufficient progress; reset!
457 5.463E-04 8.908E-05 -31.495694
4.567E-07 16.27
458 1.002E-03 1.349E-04 -31.495688
5.308E-06 16.26
459 4.659E-03 5.629E-04 -31.495605
8.349E-05 16.53
460 5.837E-04 1.132E-04 -31.495687
-8.207E-05 16.82
461 6.426E-04 9.172E-05 -31.495689
-2.128E-06 17.10
462 6.672E-04 1.057E-04 -31.495691
-1.735E-06 17.37
463 6.515E-04 7.918E-05 -31.495691
-5.965E-07 17.65
464 5.718E-04 7.441E-05 -31.495691
6.798E-07 17.94
465 6.301E-04 9.570E-05 -31.495690
9.640E-07 18.20
466 9.299E-04 2.391E-04 -31.495689
9.677E-07 18.48
467 1.257E-03 3.257E-04 -31.495687
1.759E-06 18.75
468 1.283E-03 3.119E-04 -31.495687
4.487E-08 18.76
ODIIS| Insufficient progress; reset!
469 1.176E-03 2.906E-04 -31.495684
2.659E-06 16.28
470 4.629E-04 9.937E-05 -31.495684
3.160E-07 16.27
471 2.175E-03 3.155E-04 -31.495660
2.437E-05 16.55
472 4.641E-04 9.177E-05 -31.495684
-2.385E-05 16.81
473 4.636E-04 6.971E-05 -31.495684
-9.539E-07 17.10
474 4.642E-04 8.572E-05 -31.495685
-4.443E-07 17.38
475 4.641E-04 6.045E-05 -31.495685
-2.978E-07 17.65
476 4.766E-04 9.770E-05 -31.495685
-2.428E-07 17.93
477 4.972E-04 1.019E-04 -31.495685
2.676E-07 18.20
478 1.895E-03 5.063E-04 -31.495668
1.765E-05 18.47
479 2.518E-03 5.995E-04 -31.495672
-4.586E-06 18.75
480 1.612E-03 4.203E-04 -31.495676
-4.097E-06 18.76
ODIIS| Insufficient progress; reset!
481 4.656E-03 1.147E-03 -31.495632
4.407E-05 16.28
482 7.260E-04 1.741E-04 -31.495672
-4.014E-05 16.26
483 4.693E-03 6.017E-04 -31.495591
8.130E-05 16.54
484 5.360E-04 1.204E-04 -31.495670
-7.858E-05 16.82
485 4.770E-04 1.048E-04 -31.495674
-4.878E-06 17.10
486 5.238E-04 8.646E-05 -31.495676
-1.412E-06 17.37
487 4.670E-04 8.287E-05 -31.495676
1.887E-07 17.66
488 4.790E-04 7.016E-05 -31.495676
-1.087E-07 17.93
489 4.729E-04 7.744E-05 -31.495676
2.455E-09 18.20
490 4.765E-04 7.840E-05 -31.495676
1.525E-07 18.48
491 4.904E-04 8.177E-05 -31.495675
6.106E-07 18.75
492 5.513E-03 1.102E-03 -31.495567
1.082E-04 18.77
ODIIS| Insufficient progress for K = 1; reset!
ODIIS| Insufficient progress; reset!
493 2.299E-03 4.939E-04 -31.495664
-9.706E-05 16.26
494 5.516E-04 1.246E-04 -31.495669
-5.390E-06 16.27
495 2.175E-03 3.213E-04 -31.495637
3.227E-05 16.55
496 6.120E-04 1.255E-04 -31.495666
-2.921E-05 16.82
497 5.619E-04 8.793E-05 -31.495669
-3.058E-06 17.10
498 5.226E-04 9.503E-05 -31.495670
-1.176E-06 17.37
499 5.016E-04 7.269E-05 -31.495671
-7.157E-07 17.65
500 5.717E-04 7.913E-05 -31.495670
6.671E-07 17.93
501 5.839E-04 8.228E-05 -31.495670
7.722E-08 18.20
502 5.791E-04 7.814E-05 -31.495670
8.968E-08 18.48
503 5.689E-04 8.811E-05 -31.495670
5.256E-08 18.76
504 1.543E-03 3.881E-04 -31.495661
8.814E-06 18.76
ODIIS| Insufficient progress; reset!
505 6.427E-04 1.207E-04 -31.495669
-7.267E-06 16.27
506 6.513E-04 1.183E-04 -31.495667
1.332E-06 16.27
507 1.170E-03 2.538E-04 -31.495648
1.974E-05 16.54
508 8.444E-04 1.998E-04 -31.495662
-1.448E-05 16.83
509 4.946E-04 7.128E-05 -31.495667
-5.289E-06 17.10
510 5.112E-04 6.471E-05 -31.495667
5.145E-07 17.37
511 5.126E-04 6.447E-05 -31.495666
6.777E-07 17.65
512 5.689E-04 6.553E-05 -31.495666
3.599E-07 17.92
513 8.051E-04 1.848E-04 -31.495663
3.316E-06 18.21
514 1.638E-03 3.620E-04 -31.495659
3.615E-06 18.48
515 9.369E-04 2.210E-04 -31.495658
6.337E-07 18.76
516 9.380E-04 2.256E-04 -31.495653
5.791E-06 18.75
ODIIS| Insufficient progress; reset!
517 1.027E-03 2.324E-04 -31.495653
-3.551E-07 16.27
518 1.469E-03 2.158E-04 -31.495640
1.238E-05 16.27
519 7.587E-03 1.032E-03 -31.495348
2.921E-04 16.54
520 1.212E-03 1.888E-04 -31.495641
-2.929E-04 16.83
521 4.771E-04 7.352E-05 -31.495650
-9.105E-06 17.09
522 5.408E-04 7.262E-05 -31.495650
-4.796E-08 17.38
523 4.778E-04 6.909E-05 -31.495650
3.421E-07 17.64
524 5.439E-04 6.860E-05 -31.495650
2.878E-07 17.93
525 4.784E-04 6.718E-05 -31.495649
1.151E-06 18.21
526 4.795E-04 6.730E-05 -31.495645
3.174E-06 18.47
527 5.421E-04 6.998E-05 -31.495641
4.047E-06 18.75
528 5.485E-04 7.677E-05 -31.495636
5.462E-06 18.75
ODIIS| Insufficient progress; reset!
529 4.813E-04 1.341E-04 -31.495635
9.703E-07 16.27
530 1.127E-03 1.473E-04 -31.495628
6.737E-06 16.27
531 6.864E-03 7.969E-04 -31.495448
1.805E-04 16.55
532 8.478E-04 1.460E-04 -31.495627
-1.798E-04 16.82
533 5.063E-04 8.560E-05 -31.495632
-4.265E-06 17.10
534 5.102E-04 7.427E-05 -31.495632
-5.361E-07 17.38
535 4.907E-04 7.839E-05 -31.495632
6.820E-07 17.64
536 4.841E-04 6.479E-05 -31.495630
1.409E-06 17.92
537 4.913E-04 7.488E-05 -31.495630
3.922E-07 18.21
538 8.911E-04 2.450E-04 -31.495625
4.610E-06 18.48
539 5.794E-03 1.458E-03 -31.495611
1.378E-05 18.75
540 6.976E-03 1.750E-03 -31.495608
3.430E-06 18.75
ODIIS| Insufficient progress; reset!
541 2.011E-03 5.110E-04 -31.495630
-2.232E-05 16.27
542 9.733E-04 1.825E-04 -31.495625
5.362E-06 16.27
543 6.279E-03 7.922E-04 -31.495475
1.496E-04 16.54
544 6.132E-04 1.324E-04 -31.495626
-1.509E-04 16.83
545 4.865E-04 8.124E-05 -31.495629
-2.317E-06 17.09
546 4.866E-04 7.590E-05 -31.495629
-4.180E-07 17.38
547 4.864E-04 6.970E-05 -31.495629
-1.019E-07 17.66
548 4.865E-04 6.618E-05 -31.495629
1.846E-08 17.93
549 4.863E-04 7.979E-05 -31.495629
3.515E-07 18.21
550 4.864E-04 8.131E-05 -31.495628
6.424E-07 18.47
551 4.864E-04 8.508E-05 -31.495627
1.158E-06 18.75
552 4.861E-04 1.065E-04 -31.495624
2.655E-06 18.76
ODIIS| Insufficient progress; reset!
553 4.938E-04 1.260E-04 -31.495622
2.303E-06 16.26
554 4.875E-04 1.088E-04 -31.495620
2.279E-06 16.28
555 1.622E-03 2.659E-04 -31.495599
2.059E-05 16.54
556 4.879E-04 1.036E-04 -31.495614
-1.521E-05 16.84
557 4.912E-04 1.037E-04 -31.495617
-2.148E-06 17.10
558 4.890E-04 8.082E-05 -31.495618
-1.695E-06 17.36
559 4.890E-04 6.286E-05 -31.495618
-1.173E-07 17.65
560 4.893E-04 7.568E-05 -31.495618
4.770E-07 17.93
561 4.893E-04 8.231E-05 -31.495618
8.603E-08 18.20
562 1.402E-03 3.072E-04 -31.495613
4.754E-06 18.48
563 4.452E-03 9.436E-04 -31.495579
3.390E-05 18.77
564 4.900E-04 9.448E-05 -31.495617
-3.749E-05 18.74
ODIIS| Insufficient progress; reset!
565 6.182E-04 1.567E-04 -31.495615
1.591E-06 16.28
566 7.684E-04 1.717E-04 -31.495602
1.272E-05 16.26
567 1.724E-03 2.715E-04 -31.495588
1.429E-05 16.55
568 6.726E-04 1.256E-04 -31.495605
-1.661E-05 16.83
569 5.128E-04 1.118E-04 -31.495607
-2.484E-06 17.09
570 4.918E-04 6.104E-05 -31.495609
-1.697E-06 17.38
571 4.921E-04 6.942E-05 -31.495608
5.155E-07 17.65
572 4.924E-04 5.656E-05 -31.495608
2.378E-07 17.93
573 4.926E-04 5.696E-05 -31.495607
6.975E-07 18.21
574 4.930E-04 6.622E-05 -31.495605
1.966E-06 18.48
575 4.931E-04 6.926E-05 -31.495604
1.141E-06 18.76
576 4.928E-04 7.408E-05 -31.495600
4.212E-06 18.77
ODIIS| Insufficient progress; reset!
577 5.225E-04 1.122E-04 -31.495599
1.371E-06 16.27
578 7.400E-04 1.426E-04 -31.495595
3.429E-06 16.26
579 3.555E-03 4.781E-04 -31.495527
6.861E-05 16.55
580 9.450E-04 1.864E-04 -31.495589
-6.287E-05 16.82
581 4.958E-04 8.934E-05 -31.495595
-5.841E-06 17.09
582 4.950E-04 9.717E-05 -31.495596
-6.297E-07 17.38
583 4.952E-04 6.831E-05 -31.495596
-3.239E-07 17.64
584 4.954E-04 7.407E-05 -31.495596
5.417E-07 17.94
585 4.957E-04 6.204E-05 -31.495595
7.434E-07 18.20
586 5.109E-04 1.278E-04 -31.495593
1.981E-06 18.48
587 3.963E-03 1.006E-03 -31.495589
4.380E-06 18.76
588 6.754E-04 1.691E-04 -31.495587
1.970E-06 18.75
ODIIS| Insufficient progress; reset!
589 8.787E-04 2.121E-04 -31.495585
1.929E-06 16.27
590 5.609E-04 1.006E-04 -31.495579
5.690E-06 16.28
591 3.220E-03 4.397E-04 -31.495533
4.602E-05 16.55
592 4.959E-04 7.867E-05 -31.495580
-4.670E-05 16.82
593 4.981E-04 4.725E-05 -31.495580
-6.246E-07 17.10
594 4.988E-04 6.464E-05 -31.495579
1.299E-06 17.36
595 4.985E-04 5.700E-05 -31.495579
4.552E-07 17.65
596 4.987E-04 6.315E-05 -31.495578
7.054E-07 17.92
597 4.988E-04 6.804E-05 -31.495576
1.687E-06 18.20
598 4.987E-04 6.725E-05 -31.495574
2.329E-06 18.48
599 4.983E-04 7.300E-05 -31.495568
5.807E-06 18.76
600 4.979E-04 7.982E-05 -31.495563
5.324E-06 18.77
ODIIS| Insufficient progress; reset!
601 5.062E-04 1.260E-04 -31.495556
6.389E-06 16.27
602 5.708E-04 1.338E-04 -31.495549
7.117E-06 16.27
603 3.155E-03 4.638E-04 -31.495496
5.288E-05 16.55
604 5.179E-04 9.524E-05 -31.495550
-5.319E-05 16.82
605 5.096E-04 7.771E-05 -31.495551
-1.287E-06 17.09
606 5.099E-04 7.399E-05 -31.495552
-6.925E-07 17.37
607 5.091E-04 6.226E-05 -31.495551
2.188E-07 17.66
608 5.096E-04 7.667E-05 -31.495550
8.909E-07 17.92
609 5.102E-04 5.852E-05 -31.495549
1.090E-06 18.21
610 5.103E-04 6.171E-05 -31.495547
1.857E-06 18.49
611 5.104E-04 7.557E-05 -31.495546
1.624E-06 18.75
612 1.243E-03 3.223E-04 -31.495541
4.435E-06 18.75
ODIIS| Insufficient progress; reset!
613 2.478E-03 6.674E-04 -31.495535
6.456E-06 16.27
614 6.778E-04 1.441E-04 -31.495532
2.811E-06 16.26
615 2.732E-03 4.031E-04 -31.495487
4.562E-05 16.55
616 5.150E-04 9.550E-05 -31.495528
-4.185E-05 16.82
617 5.147E-04 7.400E-05 -31.495530
-1.625E-06 17.10
618 5.148E-04 6.069E-05 -31.495531
-8.512E-07 17.38
619 5.152E-04 6.109E-05 -31.495531
3.047E-07 17.66
620 5.154E-04 5.712E-05 -31.495530
3.682E-07 17.93
621 5.154E-04 5.626E-05 -31.495530
-9.293E-08 18.19
622 8.276E-04 2.082E-04 -31.495533
-3.193E-06 18.47
623 6.357E-04 1.577E-04 -31.495527
6.433E-06 18.76
624 6.378E-04 1.639E-04 -31.495526
9.275E-07 18.76
ODIIS| Insufficient progress; reset!
625 7.422E-04 1.621E-04 -31.495521
4.958E-06 16.26
626 5.250E-04 8.296E-05 -31.495517
4.460E-06 16.27
627 1.916E-03 3.112E-04 -31.495492
2.499E-05 16.55
628 5.236E-04 7.302E-05 -31.495516
-2.452E-05 16.82
629 5.253E-04 4.771E-05 -31.495517
-4.388E-07 17.10
630 5.270E-04 6.193E-05 -31.495515
1.295E-06 17.38
631 5.265E-04 5.596E-05 -31.495515
2.652E-07 17.66
632 5.263E-04 5.870E-05 -31.495515
-7.796E-08 17.93
633 5.263E-04 4.056E-05 -31.495515
6.402E-07 18.20
634 5.277E-04 6.319E-05 -31.495512
2.758E-06 18.47
635 5.293E-04 1.184E-04 -31.495508
4.137E-06 18.75
636 5.601E-04 1.309E-04 -31.495508
-4.318E-07 18.76
ODIIS| Insufficient progress; reset!
637 1.086E-03 2.225E-04 -31.495501
6.867E-06 16.26
638 8.193E-04 1.429E-04 -31.495492
9.182E-06 16.27
639 4.405E-03 6.114E-04 -31.495390
1.018E-04 16.54
640 6.178E-04 1.180E-04 -31.495491
-1.008E-04 16.83
641 5.386E-04 9.097E-05 -31.495495
-3.756E-06 17.10
642 5.382E-04 6.703E-05 -31.495495
-7.350E-08 17.37
643 5.393E-04 6.613E-05 -31.495494
8.243E-07 17.66
644 5.392E-04 4.912E-05 -31.495494
6.036E-08 17.92
645 5.392E-04 4.640E-05 -31.495494
7.777E-08 18.21
646 5.402E-04 7.963E-05 -31.495492
1.830E-06 18.48
647 8.361E-04 2.194E-04 -31.495494
-2.001E-06 18.76
648 5.434E-04 8.970E-05 -31.495490
4.292E-06 18.75
ODIIS| Insufficient progress; reset!
649 9.746E-04 2.690E-04 -31.495486
3.402E-06 16.27
650 5.426E-04 6.843E-05 -31.495487
-2.413E-07 16.26
651 1.043E-03 1.770E-04 -31.495475
1.184E-05 16.54
652 5.464E-04 1.318E-04 -31.495483
-8.071E-06 16.82
653 5.453E-04 4.509E-05 -31.495484
-1.631E-06 17.10
654 5.456E-04 4.511E-05 -31.495484
5.853E-07 17.37
655 5.456E-04 5.259E-05 -31.495483
6.904E-07 17.65
656 5.456E-04 4.817E-05 -31.495483
3.892E-08 17.93
657 5.458E-04 4.355E-05 -31.495483
3.889E-07 18.20
658 5.477E-04 8.353E-05 -31.495480
2.578E-06 18.48
659 8.207E-04 2.525E-04 -31.495462
1.786E-05 18.76
660 8.409E-04 1.836E-04 -31.495495
-3.248E-05 18.75
ODIIS| Insufficient progress; reset!
661 7.250E-04 2.177E-04 -31.495466
2.930E-05 16.27
662 5.625E-04 7.156E-05 -31.495466
-4.490E-07 16.28
663 2.434E-03 3.187E-04 -31.495438
2.791E-05 16.54
664 5.598E-04 7.209E-05 -31.495463
-2.535E-05 16.82
665 5.618E-04 5.963E-05 -31.495464
-4.751E-07 17.10
666 5.619E-04 5.512E-05 -31.495464
-1.020E-07 17.37
667 5.619E-04 4.173E-05 -31.495464
1.713E-07 17.65
668 5.631E-04 6.691E-05 -31.495461
2.584E-06 17.93
669 5.632E-04 6.530E-05 -31.495461
2.065E-07 18.21
670 5.632E-04 4.490E-05 -31.495461
4.244E-07 18.47
671 5.631E-04 8.539E-05 -31.495460
6.220E-07 18.75
672 1.495E-03 2.930E-04 -31.495458
2.038E-06 18.77
ODIIS| Insufficient progress; reset!
673 2.174E-03 3.982E-04 -31.495458
3.275E-07 16.27
674 5.645E-04 6.847E-05 -31.495456
1.911E-06 16.27
675 9.906E-04 1.342E-04 -31.495448
8.159E-06 16.54
676 5.651E-04 6.157E-05 -31.495452
-4.379E-06 16.82
677 5.653E-04 7.563E-05 -31.495452
1.272E-07 17.08
678 5.651E-04 7.384E-05 -31.495452
5.344E-08 17.38
679 5.660E-04 6.356E-05 -31.495450
1.626E-06 17.66
680 5.661E-04 5.749E-05 -31.495450
5.535E-07 17.92
681 5.678E-04 7.212E-05 -31.495447
2.229E-06 18.20
682 5.745E-04 7.895E-05 -31.495440
7.329E-06 18.48
683 5.760E-04 8.809E-05 -31.495437
2.670E-06 18.77
684 5.780E-04 9.075E-05 -31.495432
5.449E-06 18.75
ODIIS| Insufficient progress; reset!
685 5.867E-04 9.470E-05 -31.495428
4.330E-06 16.27
686 5.826E-04 9.146E-05 -31.495423
4.095E-06 16.26
687 2.609E-03 3.820E-04 -31.495380
4.366E-05 16.54
688 5.881E-04 9.187E-05 -31.495421
-4.100E-05 16.83
689 5.876E-04 7.810E-05 -31.495422
-1.316E-06 17.10
690 5.880E-04 4.200E-05 -31.495422
1.346E-07 17.37
691 5.883E-04 4.606E-05 -31.495420
1.631E-06 17.65
692 5.885E-04 4.153E-05 -31.495420
4.754E-07 17.93
693 5.891E-04 3.802E-05 -31.495418
1.436E-06 18.21
694 5.915E-04 4.138E-05 -31.495414
4.326E-06 18.47
695 5.942E-04 6.145E-05 -31.495410
4.174E-06 18.76
696 2.963E-03 8.229E-04 -31.495403
7.078E-06 18.76
ODIIS| Insufficient progress; reset!
697 5.321E-03 1.468E-03 -31.495399
4.096E-06 16.26
698 6.023E-04 1.101E-04 -31.495403
-3.954E-06 16.28
699 3.480E-03 5.095E-04 -31.495337
6.561E-05 16.54
700 5.956E-04 1.316E-04 -31.495400
-6.312E-05 16.81
701 5.978E-04 6.714E-05 -31.495403
-2.331E-06 17.10
702 5.978E-04 9.638E-05 -31.495402
7.708E-07 17.37
703 5.983E-04 8.500E-05 -31.495401
1.015E-06 17.65
704 5.983E-04 8.153E-05 -31.495401
-7.211E-08 17.93
705 5.984E-04 7.684E-05 -31.495400
4.276E-07 18.20
706 5.989E-04 8.622E-05 -31.495400
8.005E-07 18.47
707 8.278E-04 2.066E-04 -31.495397
2.283E-06 18.76
708 7.868E-03 1.711E-03 -31.495389
8.076E-06 18.75
ODIIS| Insufficient progress; reset!
709 5.926E-04 1.222E-04 -31.495404
-1.476E-05 16.27
710 5.922E-04 1.324E-04 -31.495398
5.700E-06 16.27
711 6.508E-04 1.542E-04 -31.495388
1.024E-05 16.54
712 5.957E-04 1.096E-04 -31.495395
-7.376E-06 16.82
713 5.931E-04 7.431E-05 -31.495397
-1.611E-06 17.10
714 5.949E-04 6.197E-05 -31.495397
6.114E-08 17.38
715 5.950E-04 4.498E-05 -31.495397
2.016E-07 17.66
716 5.954E-04 4.870E-05 -31.495396
1.131E-06 17.93
717 5.957E-04 3.896E-05 -31.495395
1.027E-06 18.20
718 5.965E-04 4.176E-05 -31.495393
1.506E-06 18.48
719 6.027E-04 4.412E-05 -31.495385
8.043E-06 18.74
720 6.079E-04 6.496E-05 -31.495379
6.193E-06 18.76
ODIIS| Insufficient progress; reset!
721 6.052E-04 1.588E-04 -31.495381
-1.895E-06 16.28
722 6.086E-04 7.949E-05 -31.495376
4.482E-06 16.27
723 2.544E-03 3.479E-04 -31.495342
3.395E-05 16.54
724 6.068E-04 7.224E-05 -31.495373
-3.051E-05 16.82
725 6.079E-04 5.209E-05 -31.495373
-2.004E-07 17.10
726 6.087E-04 7.517E-05 -31.495372
1.276E-06 17.38
727 6.087E-04 7.215E-05 -31.495371
3.274E-07 17.65
728 6.086E-04 6.957E-05 -31.495372
-9.179E-08 17.92
729 6.088E-04 9.948E-05 -31.495371
6.407E-07 18.20
730 9.320E-04 2.367E-04 -31.495361
9.773E-06 18.47
731 6.077E-04 1.017E-04 -31.495372
-1.109E-05 18.75
732 6.083E-04 1.192E-04 -31.495374
-1.877E-06 18.77
ODIIS| Insufficient progress; reset!
733 7.261E-04 1.901E-04 -31.495368
6.516E-06 16.27
734 6.092E-04 4.773E-05 -31.495367
1.574E-07 16.26
735 6.629E-04 1.357E-04 -31.495361
6.820E-06 16.55
736 6.098E-04 5.566E-05 -31.495364
-3.571E-06 16.83
737 6.100E-04 3.754E-05 -31.495364
8.036E-08 17.09
738 6.099E-04 4.604E-05 -31.495363
7.368E-07 17.38
739 6.100E-04 5.316E-05 -31.495362
1.299E-06 17.65
740 6.101E-04 9.160E-05 -31.495360
1.851E-06 17.93
741 6.097E-04 1.336E-04 -31.495356
3.929E-06 18.20
742 2.486E-03 5.926E-04 -31.495283
7.336E-05 18.48
743 6.111E-04 1.123E-04 -31.495350
-6.742E-05 18.76
744 6.115E-04 8.674E-05 -31.495347
3.345E-06 18.75
ODIIS| Insufficient progress; reset!
745 6.094E-04 8.802E-05 -31.495343
3.745E-06 16.28
746 6.138E-04 5.036E-05 -31.495340
3.376E-06 16.26
747 1.602E-03 2.183E-04 -31.495325
1.500E-05 16.55
748 6.106E-04 7.737E-05 -31.495337
-1.180E-05 16.83
749 6.121E-04 6.205E-05 -31.495337
-4.317E-07 17.09
750 6.123E-04 6.228E-05 -31.495336
6.664E-07 17.37
751 6.133E-04 5.811E-05 -31.495334
2.141E-06 17.66
752 6.134E-04 5.272E-05 -31.495334
2.680E-07 17.91
753 6.139E-04 5.600E-05 -31.495333
1.338E-06 18.21
754 6.153E-04 5.660E-05 -31.495331
1.764E-06 18.49
755 6.349E-04 1.059E-04 -31.495313
1.765E-05 18.75
756 8.434E-04 1.907E-04 -31.495294
1.889E-05 18.76
ODIIS| Insufficient progress; reset!
757 6.554E-04 1.391E-04 -31.495296
-1.302E-06 16.27
758 8.103E-04 1.370E-04 -31.495289
7.127E-06 16.27
759 3.726E-03 6.414E-04 -31.495184
1.050E-04 16.55
760 6.551E-04 9.887E-05 -31.495286
-1.023E-04 16.82
761 6.582E-04 6.985E-05 -31.495288
-2.021E-06 17.10
762 6.593E-04 5.964E-05 -31.495287
5.057E-07 17.37
763 6.598E-04 6.143E-05 -31.495286
1.069E-06 17.64
764 6.597E-04 6.421E-05 -31.495286
-3.977E-08 17.93
765 6.598E-04 5.815E-05 -31.495286
2.847E-07 18.20
766 6.617E-04 1.168E-04 -31.495283
3.515E-06 18.48
767 6.587E-04 7.486E-05 -31.495285
-2.252E-06 18.75
768 6.598E-04 5.984E-05 -31.495284
9.693E-07 18.76
ODIIS| Insufficient progress; reset!
769 1.925E-03 4.065E-04 -31.495272
1.203E-05 16.26
770 6.635E-04 8.718E-05 -31.495271
5.123E-07 16.27
771 6.555E-04 1.567E-04 -31.495264
7.881E-06 16.55
772 6.647E-04 7.445E-05 -31.495269
-5.010E-06 16.82
773 6.629E-04 6.128E-05 -31.495269
-2.599E-07 17.10
774 6.638E-04 4.433E-05 -31.495268
7.959E-07 17.38
775 6.642E-04 6.547E-05 -31.495267
9.342E-07 17.65
776 6.639E-04 7.085E-05 -31.495267
-2.417E-07 17.92
777 6.641E-04 8.297E-05 -31.495266
9.490E-07 18.20
778 9.656E-04 2.043E-04 -31.495264
2.262E-06 18.49
779 2.582E-03 4.870E-04 -31.495269
-5.163E-06 18.76
780 6.610E-04 8.395E-05 -31.495265
4.057E-06 18.76
ODIIS| Insufficient progress; reset!
781 2.320E-03 4.876E-04 -31.495266
-1.283E-06 16.28
782 6.551E-04 1.490E-04 -31.495258
8.585E-06 16.25
783 2.685E-03 4.514E-04 -31.495212
4.590E-05 16.55
784 6.616E-04 8.990E-05 -31.495262
-4.999E-05 16.82
785 6.568E-04 1.047E-04 -31.495261
8.430E-07 17.10
786 6.580E-04 4.516E-05 -31.495261
1.648E-07 17.38
787 6.597E-04 4.109E-05 -31.495260
6.598E-07 17.65
788 6.601E-04 5.251E-05 -31.495259
9.593E-07 17.93
789 6.613E-04 4.218E-05 -31.495258
1.503E-06 18.20
790 6.642E-04 4.365E-05 -31.495254
3.720E-06 18.48
791 6.660E-04 5.023E-05 -31.495251
3.496E-06 18.76
792 6.690E-04 5.467E-05 -31.495245
5.392E-06 18.76
ODIIS| Insufficient progress; reset!
793 9.656E-04 2.352E-04 -31.495242
2.754E-06 16.27
794 6.774E-04 7.591E-05 -31.495239
3.502E-06 16.27
795 1.665E-03 2.472E-04 -31.495220
1.883E-05 16.54
796 6.752E-04 9.166E-05 -31.495235
-1.482E-05 16.82
797 6.768E-04 6.047E-05 -31.495236
-6.857E-07 17.11
798 6.775E-04 6.773E-05 -31.495236
-9.736E-08 17.37
799 6.770E-04 5.427E-05 -31.495235
3.612E-07 17.65
800 6.781E-04 7.191E-05 -31.495231
4.083E-06 17.92
801 6.788E-04 7.457E-05 -31.495231
-6.740E-08 18.20
802 6.788E-04 7.593E-05 -31.495231
2.152E-07 18.49
803 6.791E-04 8.217E-05 -31.495230
8.377E-07 18.75
804 1.321E-03 2.050E-04 -31.495230
6.428E-07 18.76
ODIIS| Insufficient progress; reset!
805 7.391E-03 1.097E-03 -31.495215
1.421E-05 16.27
806 6.899E-04 1.034E-04 -31.495216
-6.904E-07 16.28
807 7.294E-04 1.494E-04 -31.495208
7.926E-06 16.53
808 6.897E-04 1.045E-04 -31.495214
-5.620E-06 16.83
809 6.916E-04 7.331E-05 -31.495215
-7.303E-07 17.10
810 6.905E-04 5.564E-05 -31.495212
2.127E-06 17.36
811 6.917E-04 5.299E-05 -31.495212
8.818E-07 17.65
812 6.921E-04 5.412E-05 -31.495210
1.068E-06 17.93
813 6.921E-04 8.233E-05 -31.495210
7.684E-07 18.20
814 1.382E-03 3.802E-04 -31.495207
2.950E-06 18.47
815 1.406E-03 3.762E-04 -31.495206
1.057E-06 18.75
816 1.378E-03 3.733E-04 -31.495206
-6.192E-07 18.76
ODIIS| Insufficient progress; reset!
817 1.647E-03 4.359E-04 -31.495202
3.899E-06 16.28
818 6.923E-04 7.743E-05 -31.495200
2.642E-06 16.25
819 1.767E-03 2.434E-04 -31.495182
1.788E-05 16.53
820 6.960E-04 9.858E-05 -31.495196
-1.394E-05 16.83
821 6.946E-04 8.132E-05 -31.495196
1.454E-07 17.09
822 6.954E-04 7.831E-05 -31.495196
-5.491E-08 17.38
823 6.955E-04 8.439E-05 -31.495195
2.817E-07 17.66
824 6.956E-04 8.358E-05 -31.495195
7.282E-07 17.93
825 6.957E-04 9.249E-05 -31.495195
1.968E-07 18.21
826 6.958E-04 1.320E-04 -31.495194
9.631E-07 18.48
827 6.960E-04 1.089E-04 -31.495193
1.239E-07 18.75
828 6.961E-04 9.754E-05 -31.495193
5.334E-07 18.76
ODIIS| Insufficient progress; reset!
829 1.066E-03 1.722E-04 -31.495190
2.477E-06 16.26
830 6.965E-04 6.431E-05 -31.495187
3.841E-06 16.28
831 6.945E-04 1.188E-04 -31.495180
6.720E-06 16.54
832 6.981E-04 8.213E-05 -31.495183
-2.795E-06 16.82
833 6.975E-04 4.526E-05 -31.495183
-4.218E-07 17.10
834 6.977E-04 3.411E-05 -31.495183
1.262E-07 17.38
835 6.977E-04 3.710E-05 -31.495183
1.387E-07 17.65
836 6.978E-04 4.098E-05 -31.495183
1.997E-07 17.93
837 6.977E-04 9.467E-05 -31.495181
1.696E-06 18.20
838 2.527E-03 4.549E-04 -31.495156
2.509E-05 18.47
839 7.136E-04 1.444E-04 -31.495180
-2.433E-05 18.77
840 9.659E-04 1.847E-04 -31.495181
-1.101E-06 18.74
ODIIS| Insufficient progress; reset!
841 2.217E-03 4.915E-04 -31.495168
1.295E-05 16.27
842 1.025E-03 2.087E-04 -31.495165
3.035E-06 16.27
843 7.707E-04 1.497E-04 -31.495157
8.388E-06 16.54
844 6.969E-04 1.123E-04 -31.495161
-4.416E-06 16.83
845 7.003E-04 6.648E-05 -31.495163
-1.989E-06 17.10
846 7.024E-04 5.122E-05 -31.495164
-8.290E-07 17.38
847 7.020E-04 5.615E-05 -31.495164
1.084E-07 17.65
848 7.021E-04 5.367E-05 -31.495164
-5.519E-08 17.93
849 7.021E-04 4.828E-05 -31.495164
1.134E-07 18.20
850 7.020E-04 5.779E-05 -31.495163
9.529E-07 18.48
851 7.024E-04 5.426E-05 -31.495161
1.595E-06 18.76
ODIIS| Insufficient progress for K = 2; reset!
852 1.508E-03 3.502E-04 -31.495144
1.738E-05 18.75
853 3.353E-03 8.062E-04 -31.495111
3.313E-05 16.26
854 7.069E-04 1.058E-04 -31.495152
-4.093E-05 16.55
855 7.031E-04 1.337E-04 -31.495155
-2.758E-06 16.82
856 7.048E-04 3.546E-05 -31.495156
-1.699E-06 17.10
857 7.059E-04 6.155E-05 -31.495155
1.712E-06 17.37
858 7.058E-04 4.677E-05 -31.495154
1.870E-07 17.66
859 7.057E-04 4.505E-05 -31.495154
2.011E-08 17.92
860 7.059E-04 3.575E-05 -31.495154
5.117E-07 18.20
861 7.062E-04 3.571E-05 -31.495153
1.194E-06 18.49
862 7.066E-04 3.422E-05 -31.495150
2.303E-06 18.76
ODIIS| Insufficient progress for K = 16; reset!
863 7.088E-04 4.090E-05 -31.495147
2.989E-06 18.76
864 4.565E-03 1.150E-03 -31.495071
7.607E-05 16.27
865 1.835E-03 3.368E-04 -31.495065
6.197E-06 16.54
866 8.341E-04 1.664E-04 -31.495092
-2.720E-05 16.83
867 7.720E-04 8.864E-05 -31.495093
-3.366E-07 17.09
868 7.726E-04 4.617E-05 -31.495091
1.218E-06 17.38
869 7.736E-04 4.423E-05 -31.495090
1.535E-06 17.65
870 7.747E-04 4.657E-05 -31.495089
1.108E-06 17.92
871 7.756E-04 4.158E-05 -31.495088
3.848E-07 18.20
872 7.773E-04 4.572E-05 -31.495086
2.105E-06 18.48
873 7.784E-04 4.981E-05 -31.495085
1.609E-06 18.76
ODIIS| Insufficient progress for K = 21; reset!
874 7.800E-04 4.550E-05 -31.495082
2.686E-06 18.76
875 7.813E-04 8.307E-05 -31.495080
2.445E-06 16.26
876 7.829E-04 9.092E-05 -31.495075
4.600E-06 16.56
877 7.826E-04 3.695E-05 -31.495075
-5.055E-07 16.82
878 7.833E-04 5.566E-05 -31.495074
1.323E-06 17.11
879 7.834E-04 6.127E-05 -31.495074
1.435E-07 17.37
880 7.836E-04 6.776E-05 -31.495074
4.609E-07 17.64
881 7.840E-04 1.161E-04 -31.495071
2.823E-06 17.94
882 2.773E-03 6.413E-04 -31.495065
5.717E-06 18.20
883 1.119E-03 2.933E-04 -31.495066
-1.099E-06 18.48
884 1.101E-03 2.710E-04 -31.495066
-2.325E-07 18.75
885 2.463E-03 5.432E-04 -31.495074
-7.824E-06 18.76
ODIIS| Insufficient progress; reset!
886 2.349E-03 5.362E-04 -31.495055
1.883E-05 16.27
887 7.862E-04 1.254E-04 -31.495056
-3.271E-07 16.27
888 4.744E-03 5.245E-04 -31.494986
6.962E-05 16.55
889 7.898E-04 8.652E-05 -31.495054
-6.810E-05 16.83
890 7.881E-04 8.492E-05 -31.495055
-1.148E-06 17.10
891 7.888E-04 6.581E-05 -31.495055
5.489E-07 17.37
892 7.895E-04 7.035E-05 -31.495053
1.746E-06 17.65
893 7.898E-04 5.240E-05 -31.495052
5.485E-07 17.93
894 7.902E-04 4.349E-05 -31.495051
1.529E-06 18.20
895 7.906E-04 3.920E-05 -31.495049
2.179E-06 18.49
896 7.909E-04 4.064E-05 -31.495045
4.057E-06 18.75
897 7.716E-04 9.874E-05 -31.495046
-9.983E-07 18.74
ODIIS| Insufficient progress; reset!
898 9.000E-04 1.612E-04 -31.495040
5.884E-06 16.27
899 7.892E-04 5.310E-05 -31.495036
3.479E-06 16.26
900 7.916E-04 1.318E-04 -31.495027
9.583E-06 16.55
901 7.910E-04 1.063E-04 -31.495030
-3.660E-06 16.82
902 7.910E-04 3.785E-05 -31.495032
-1.261E-06 17.10
903 7.914E-04 4.530E-05 -31.495031
1.051E-06 17.38
904 7.915E-04 4.714E-05 -31.495030
4.605E-07 17.66
905 7.910E-04 4.836E-05 -31.495031
-3.437E-07 17.92
906 7.920E-04 5.260E-05 -31.495030
8.277E-07 18.21
907 2.456E-03 5.251E-04 -31.495025
4.370E-06 18.48
908 4.303E-03 1.131E-03 -31.495010
1.540E-05 18.75
909 7.916E-04 1.914E-04 -31.495032
-2.246E-05 18.76
ODIIS| Insufficient progress; reset!
910 2.052E-03 4.608E-04 -31.495013
1.946E-05 16.27
911 7.916E-04 6.149E-05 -31.495023
-1.018E-05 16.27
912 8.078E-04 1.487E-04 -31.495012
1.134E-05 16.53
913 7.944E-04 7.869E-05 -31.495016
-4.194E-06 16.82
914 7.939E-04 4.854E-05 -31.495017
-1.049E-06 17.09
915 7.946E-04 3.681E-05 -31.495016
5.376E-07 17.38
916 7.949E-04 6.164E-05 -31.495016
8.658E-07 17.66
917 7.949E-04 6.145E-05 -31.495016
-2.023E-07 17.93
918 7.951E-04 6.082E-05 -31.495016
1.725E-07 18.19
919 3.309E-02 7.067E-03 -31.493203
1.813E-03 18.49
920 2.760E-03 6.514E-04 -31.495008
-1.805E-03 18.76
921 2.758E-03 6.436E-04 -31.495013
-5.134E-06 18.76
ODIIS| Insufficient progress; reset!
922 2.572E-03 5.912E-04 -31.495008
5.619E-06 16.26
923 7.980E-04 1.472E-04 -31.495002
5.509E-06 16.27
924 8.415E-04 1.872E-04 -31.494993
9.512E-06 16.55
925 8.023E-04 1.068E-04 -31.494997
-4.003E-06 16.82
926 7.979E-04 7.651E-05 -31.494997
-6.008E-07 17.10
927 7.998E-04 3.458E-05 -31.494997
3.942E-08 17.38
928 8.015E-04 5.310E-05 -31.494996
1.839E-06 17.66
929 8.012E-04 3.883E-05 -31.494994
1.174E-06 17.92
930 8.012E-04 4.026E-05 -31.494993
8.882E-07 18.20
931 8.016E-04 4.237E-05 -31.494992
1.035E-06 18.48
932 8.020E-04 3.542E-05 -31.494991
1.111E-06 18.76
933 9.245E-04 1.882E-04 -31.494985
5.833E-06 18.76
ODIIS| Insufficient progress; reset!
934 8.097E-04 9.275E-05 -31.494991
-5.276E-06 16.27
935 8.094E-04 6.965E-05 -31.494986
5.054E-06 16.27
936 8.160E-04 1.713E-04 -31.494979
6.663E-06 16.54
937 8.111E-04 4.367E-05 -31.494985
-5.650E-06 16.83
938 8.123E-04 5.068E-05 -31.494983
1.349E-06 17.10
939 8.130E-04 4.635E-05 -31.494981
1.980E-06 17.37
940 8.130E-04 3.371E-05 -31.494980
1.207E-06 17.64
941 8.131E-04 3.413E-05 -31.494980
5.715E-07 17.92
942 8.131E-04 3.837E-05 -31.494979
4.596E-07 18.21
943 8.136E-04 5.429E-05 -31.494977
2.187E-06 18.48
944 8.187E-04 3.987E-05 -31.494969
7.456E-06 18.75
945 5.210E-03 1.123E-03 -31.495106
-1.368E-04 18.76
ODIIS| Insufficient progress; reset!
946 8.117E-04 3.815E-05 -31.494978
1.286E-04 16.27
947 8.130E-04 6.787E-05 -31.494974
4.081E-06 16.26
948 8.143E-04 1.693E-04 -31.494961
1.238E-05 16.55
949 8.134E-04 9.559E-05 -31.494967
-5.663E-06 16.82
950 8.145E-04 6.455E-05 -31.494968
-9.733E-07 17.10
951 8.146E-04 8.461E-05 -31.494968
-3.328E-08 17.37
952 8.145E-04 6.763E-05 -31.494968
-1.468E-07 17.65
953 8.144E-04 8.713E-05 -31.494968
-1.507E-07 17.92
954 8.144E-04 7.713E-05 -31.494968
-1.326E-07 18.20
955 8.144E-04 5.552E-05 -31.494968
-7.056E-08 18.49
956 1.355E-03 2.873E-04 -31.494967
1.505E-06 18.75
957 2.300E-03 5.751E-04 -31.494954
1.324E-05 18.76
ODIIS| Insufficient progress; reset!
958 4.879E-03 1.057E-03 -31.494910
4.401E-05 16.26
959 8.193E-04 6.749E-05 -31.494944
-3.462E-05 16.27
960 1.504E-03 2.112E-04 -31.494931
1.304E-05 16.54
961 8.174E-04 7.671E-05 -31.494942
-1.084E-05 16.82
962 8.192E-04 5.834E-05 -31.494942
-4.981E-07 17.10
963 8.190E-04 3.924E-05 -31.494942
5.675E-07 17.38
964 8.195E-04 4.850E-05 -31.494940
2.266E-06 17.64
965 8.195E-04 4.711E-05 -31.494940
-3.134E-08 17.93
966 8.201E-04 4.068E-05 -31.494938
1.493E-06 18.20
967 8.217E-04 3.802E-05 -31.494937
1.339E-06 18.48
968 8.180E-04 4.030E-05 -31.494935
1.411E-06 18.75
969 8.201E-04 6.382E-05 -31.494942
-6.344E-06 18.76
ODIIS| Insufficient progress; reset!
970 8.192E-04 7.697E-05 -31.494928
1.405E-05 16.27
971 8.207E-04 6.576E-05 -31.494924
3.681E-06 16.28
972 1.348E-03 1.896E-04 -31.494910
1.380E-05 16.54
973 8.215E-04 9.363E-05 -31.494918
-8.093E-06 16.83
974 8.221E-04 5.356E-05 -31.494919
-6.431E-07 17.10
975 8.221E-04 6.187E-05 -31.494919
1.893E-07 17.37
976 8.221E-04 5.794E-05 -31.494919
-2.751E-08 17.65
977 8.192E-04 1.629E-04 -31.494919
1.910E-09 17.92
978 8.216E-04 9.321E-05 -31.494916
2.737E-06 18.21
979 8.215E-04 5.982E-05 -31.494915
1.140E-06 18.48
980 8.210E-04 1.075E-04 -31.494925
-1.013E-05 18.76
981 2.341E-03 6.084E-04 -31.494910
1.522E-05 18.76
ODIIS| Insufficient progress; reset!
982 8.261E-03 1.694E-03 -31.494769
1.404E-04 16.27
983 1.209E-03 1.666E-04 -31.494864
-9.417E-05 16.27
984 4.723E-03 7.725E-04 -31.494714
1.498E-04 16.55
985 9.324E-04 1.250E-04 -31.494865
-1.515E-04 16.81
986 8.270E-04 6.687E-05 -31.494868
-2.955E-06 17.10
987 8.285E-04 4.774E-05 -31.494868
2.779E-07 17.37
988 8.283E-04 4.793E-05 -31.494866
2.077E-06 17.65
989 8.283E-04 4.689E-05 -31.494866
4.108E-07 17.93
990 8.281E-04 4.989E-05 -31.494865
2.749E-07 18.21
991 8.277E-04 3.386E-05 -31.494865
6.785E-07 18.47
992 6.227E-03 1.223E-03 -31.494811
5.316E-05 18.76
993 1.755E-03 3.940E-04 -31.494846
-3.471E-05 18.73
ODIIS| Insufficient progress; reset!
994 8.294E-04 6.936E-05 -31.494861
-1.452E-05 16.27
995 8.303E-04 1.115E-04 -31.494854
6.922E-06 16.27
996 1.120E-03 2.231E-04 -31.494833
2.058E-05 16.55
997 8.306E-04 1.161E-04 -31.494846
-1.297E-05 16.82
998 8.323E-04 5.176E-05 -31.494849
-2.451E-06 17.11
999 8.330E-04 6.560E-05 -31.494847
1.172E-06 17.36
1000 8.329E-04 4.954E-05 -31.494847
7.226E-07 17.65
1001 8.330E-04 6.390E-05 -31.494846
2.713E-07 17.91
1002 8.332E-04 4.367E-05 -31.494846
8.745E-07 18.21
1003 8.335E-04 3.674E-05 -31.494844
1.236E-06 18.49
1004 8.348E-04 4.115E-05 -31.494841
3.019E-06 18.75
1005 9.549E-04 1.963E-04 -31.494838
3.482E-06 18.76
ODIIS| Insufficient progress; reset!
1006 1.449E-03 2.908E-04 -31.494834
4.125E-06 16.27
1007 8.380E-04 6.811E-05 -31.494830
3.846E-06 16.27
1008 1.256E-03 1.894E-04 -31.494817
1.305E-05 16.54
1009 8.403E-04 7.276E-05 -31.494825
-8.152E-06 16.83
1010 8.399E-04 6.206E-05 -31.494825
-2.976E-07 17.10
1011 8.400E-04 6.100E-05 -31.494825
-5.757E-08 17.37
1012 8.402E-04 5.903E-05 -31.494825
4.709E-07 17.65
1013 8.404E-04 7.227E-05 -31.494824
4.876E-07 17.92
1014 8.404E-04 7.305E-05 -31.494823
1.137E-06 18.19
1015 8.398E-04 9.476E-05 -31.494824
-8.770E-07 18.48
1016 1.600E-03 4.207E-04 -31.494817
6.991E-06 18.76
1017 2.937E-03 7.068E-04 -31.494811
6.529E-06 18.76
ODIIS| Insufficient progress; reset!
1018 1.044E-03 2.604E-04 -31.494821
-1.024E-05 16.26
1019 8.359E-04 1.049E-04 -31.494815
5.526E-06 16.28
1020 1.390E-03 2.539E-04 -31.494799
1.664E-05 16.55
1021 8.346E-04 8.289E-05 -31.494812
-1.367E-05 16.83
1022 8.361E-04 9.359E-05 -31.494812
2.231E-07 17.09
1023 8.360E-04 5.183E-05 -31.494811
7.852E-07 17.39
1024 8.361E-04 3.382E-05 -31.494810
1.258E-06 17.65
1025 8.363E-04 2.671E-05 -31.494810
3.370E-07 17.93
1026 8.368E-04 2.707E-05 -31.494808
1.228E-06 18.20
1027 8.373E-04 4.304E-05 -31.494803
5.452E-06 18.48
1028 8.379E-04 3.015E-05 -31.494799
3.679E-06 18.75
1029 9.373E-04 2.334E-04 -31.494792
7.232E-06 18.76
ODIIS| Insufficient progress; reset!
1030 8.477E-04 8.032E-05 -31.494794
-1.518E-06 16.27
1031 8.498E-04 6.615E-05 -31.494789
4.700E-06 16.27
1032 8.490E-04 1.360E-04 -31.494779
1.027E-05 16.54
1033 8.498E-04 6.401E-05 -31.494782
-3.117E-06 16.83
1034 8.519E-04 6.221E-05 -31.494782
6.108E-09 17.09
1035 8.512E-04 3.339E-05 -31.494782
2.011E-07 17.37
1036 8.515E-04 5.177E-05 -31.494778
3.712E-06 17.66
1037 8.525E-04 3.608E-05 -31.494777
1.304E-06 17.94
1038 8.529E-04 2.749E-05 -31.494776
7.810E-07 18.20
1039 8.541E-04 2.623E-05 -31.494774
1.862E-06 18.48
1040 8.759E-04 7.761E-05 -31.494759
1.469E-05 18.75
1041 8.276E-04 7.506E-05 -31.494785
-2.591E-05 18.76
ODIIS| Insufficient progress; reset!
1042 8.363E-04 8.856E-05 -31.494763
2.218E-05 16.26
1043 8.401E-04 5.852E-05 -31.494758
4.954E-06 16.27
1044 2.357E-03 2.803E-04 -31.494732
2.610E-05 16.54
1045 8.383E-04 9.664E-05 -31.494751
-1.945E-05 16.81
1046 8.397E-04 5.467E-05 -31.494753
-1.611E-06 17.11
1047 8.397E-04 3.977E-05 -31.494753
3.371E-07 17.37
1048 8.399E-04 3.273E-05 -31.494752
7.488E-07 17.65
1049 8.411E-04 4.442E-05 -31.494748
3.800E-06 17.93
1050 8.426E-04 4.273E-05 -31.494745
2.613E-06 18.20
1051 8.433E-04 4.647E-05 -31.494745
7.316E-07 18.47
1052 8.542E-04 1.399E-04 -31.494740
4.998E-06 18.76
1053 1.333E-03 3.055E-04 -31.494731
9.116E-06 18.75
ODIIS| Insufficient progress; reset!
1054 1.712E-03 3.815E-04 -31.494711
1.973E-05 16.27
1055 9.059E-04 1.420E-04 -31.494707
4.093E-06 16.27
1056 3.083E-03 5.800E-04 -31.494629
7.751E-05 16.54
1057 9.075E-04 9.122E-05 -31.494707
-7.752E-05 16.82
1058 9.079E-04 8.606E-05 -31.494707
-5.766E-07 17.09
1059 9.084E-04 5.482E-05 -31.494707
2.758E-07 17.39
1060 9.095E-04 3.637E-05 -31.494705
1.756E-06 17.64
1061 9.097E-04 5.155E-05 -31.494704
1.055E-06 17.93
1062 9.103E-04 5.336E-05 -31.494703
1.571E-06 18.20
1063 9.101E-04 4.765E-05 -31.494703
-6.604E-07 18.47
1064 9.102E-04 3.665E-05 -31.494703
-7.303E-08 18.76
1065 9.106E-04 1.120E-04 -31.494699
4.533E-06 18.75
ODIIS| Insufficient progress; reset!
1066 9.120E-04 4.346E-05 -31.494700
-8.623E-07 16.27
1067 9.126E-04 4.783E-05 -31.494695
4.498E-06 16.26
1068 9.167E-04 1.293E-04 -31.494688
7.223E-06 16.55
1069 9.148E-04 5.219E-05 -31.494690
-2.022E-06 16.82
1070 9.149E-04 4.409E-05 -31.494690
2.363E-07 17.11
1071 9.150E-04 5.405E-05 -31.494690
3.002E-07 17.36
1072 9.151E-04 4.808E-05 -31.494690
-1.881E-08 17.66
1073 9.153E-04 4.666E-05 -31.494689
9.778E-07 17.93
1074 9.152E-04 5.084E-05 -31.494689
-5.018E-07 18.20
1075 9.159E-04 1.557E-04 -31.494682
6.883E-06 18.48
1076 9.140E-04 2.441E-04 -31.494682
1.347E-07 18.75
1077 3.906E+00 1.433E-01 -31.350292
1.444E-01 18.75
ODIIS| Insufficient progress for K = 1; reset!
ODIIS| Insufficient progress; reset!
1078 1.165E-03 3.216E-04 -31.494662
-1.444E-01 16.27
1079 9.197E-04 1.549E-04 -31.494669
-7.068E-06 16.27
1080 1.047E-03 2.241E-04 -31.494653
1.635E-05 16.54
1081 9.198E-04 9.441E-05 -31.494663
-1.033E-05 16.83
1082 9.228E-04 1.083E-04 -31.494664
-2.996E-07 17.08
1083 9.235E-04 7.377E-05 -31.494664
-6.564E-07 17.38
1084 9.229E-04 6.333E-05 -31.494664
6.467E-07 17.65
1085 9.225E-04 7.007E-05 -31.494664
-1.346E-07 17.94
1086 9.228E-04 6.771E-05 -31.494663
3.207E-07 18.19
1087 9.235E-04 7.501E-05 -31.494662
1.422E-06 18.48
1088 9.239E-04 9.492E-05 -31.494661
5.161E-07 18.77
1089 1.526E-03 3.610E-04 -31.494661
-9.956E-08 18.75
ODIIS| Insufficient progress; reset!
1090 1.223E-03 2.655E-04 -31.494655
6.979E-06 16.27
1091 9.301E-04 1.012E-04 -31.494648
6.982E-06 16.27
1092 1.036E-03 1.848E-04 -31.494637
1.017E-05 16.54
1093 9.286E-04 9.661E-05 -31.494646
-8.943E-06 16.82
1094 9.308E-04 6.169E-05 -31.494647
-1.147E-06 17.10
1095 9.296E-04 4.992E-05 -31.494647
8.596E-07 17.38
1096 9.304E-04 6.554E-05 -31.494645
1.326E-06 17.64
1097 9.304E-04 6.803E-05 -31.494645
3.129E-07 17.93
1098 9.307E-04 5.341E-05 -31.494643
1.657E-06 18.19
1099 9.319E-04 6.559E-05 -31.494639
4.363E-06 18.48
1100 9.323E-04 1.609E-04 -31.494638
1.221E-06 18.75
1101 9.322E-04 1.611E-04 -31.494638
-3.654E-07 18.76
ODIIS| Insufficient progress; reset!
1102 1.104E-03 2.006E-04 -31.494637
1.098E-06 16.26
1103 9.338E-04 5.248E-05 -31.494632
4.808E-06 16.27
1104 9.357E-04 1.383E-04 -31.494622
1.052E-05 16.55
1105 9.352E-04 9.108E-05 -31.494625
-2.966E-06 16.82
1106 9.357E-04 4.608E-05 -31.494626
-1.019E-06 17.09
1107 9.360E-04 3.816E-05 -31.494625
4.717E-07 17.37
1108 9.360E-04 3.736E-05 -31.494625
2.514E-07 17.65
1109 9.360E-04 3.624E-05 -31.494624
9.183E-07 17.93
1110 9.361E-04 1.045E-04 -31.494630
-6.135E-06 18.21
1111 9.359E-04 4.783E-05 -31.494627
3.338E-06 18.47
1112 9.408E-04 1.022E-04 -31.494626
6.747E-07 18.75
1113 9.357E-04 6.473E-05 -31.494627
-1.147E-06 18.76
ODIIS| Insufficient progress; reset!
1114 9.376E-04 8.279E-05 -31.494617
1.074E-05 16.27
1115 9.372E-04 1.038E-04 -31.494607
9.369E-06 16.27
1116 9.470E-04 9.573E-05 -31.494602
4.726E-06 16.55
1117 9.354E-04 9.386E-05 -31.494603
-6.391E-07 16.82
1118 9.398E-04 6.907E-05 -31.494602
8.009E-07 17.09
1119 9.418E-04 5.128E-05 -31.494601
1.170E-06 17.38
1120 9.419E-04 4.861E-05 -31.494600
7.493E-07 17.65
1121 9.419E-04 5.133E-05 -31.494600
1.158E-07 17.92
1122 9.417E-04 5.225E-05 -31.494600
-1.108E-07 18.20
1123 9.417E-04 1.331E-04 -31.494599
1.032E-06 18.48
1124 9.418E-04 1.399E-04 -31.494599
3.904E-07 18.76
ODIIS| Insufficient progress for K = 2; reset!
1125 9.419E-04 8.678E-05 -31.494596
2.863E-06 18.77
1126 4.798E-03 9.764E-04 -31.494546
4.994E-05 16.28
1127 9.456E-04 9.564E-05 -31.494586
-3.982E-05 16.53
1128 9.450E-04 8.884E-05 -31.494586
-2.102E-07 16.82
1129 9.439E-04 5.501E-05 -31.494585
8.122E-07 17.09
1130 9.455E-04 3.496E-05 -31.494585
7.176E-07 17.37
1131 9.460E-04 3.364E-05 -31.494584
4.256E-07 17.65
1132 9.464E-04 4.069E-05 -31.494581
3.177E-06 17.92
1133 9.467E-04 3.255E-05 -31.494578
2.533E-06 18.20
1134 9.471E-04 4.334E-05 -31.494578
3.195E-07 18.48
1135 9.521E-04 3.683E-05 -31.494568
9.912E-06 18.76
ODIIS| Insufficient progress for K = 10; reset!
1136 1.315E-03 3.318E-04 -31.494624
-5.552E-05 18.75
1137 8.221E-03 2.003E-03 -31.493917
7.063E-04 16.26
1138 5.546E-03 6.541E-04 -31.493863
5.480E-05 16.55
1139 1.188E-03 2.577E-04 -31.493972
-1.092E-04 16.82
1140 1.218E-03 1.476E-04 -31.493978
-6.346E-06 17.11
1141 1.222E-03 1.112E-04 -31.493978
4.620E-07 17.38
1142 1.225E-03 9.870E-05 -31.493973
4.518E-06 17.64
1143 1.226E-03 5.306E-05 -31.493971
2.339E-06 17.93
1144 1.227E-03 6.004E-05 -31.493967
3.936E-06 18.21
1145 1.228E-03 6.096E-05 -31.493961
5.638E-06 18.48
1146 1.232E-03 4.942E-05 -31.493953
8.539E-06 18.76
ODIIS| Insufficient progress for K = 15; reset!
1147 1.235E-03 6.270E-05 -31.493941
1.204E-05 18.76
1148 1.237E-03 7.196E-05 -31.493936
4.619E-06 16.26
1149 1.239E-03 1.001E-04 -31.493925
1.091E-05 16.56
1150 1.240E-03 1.018E-04 -31.493926
-1.249E-06 16.83
1151 1.240E-03 4.239E-05 -31.493927
-4.340E-07 17.09
1152 1.241E-03 3.909E-05 -31.493925
1.778E-06 17.37
1153 1.245E-03 4.784E-05 -31.493918
6.866E-06 17.65
1154 1.247E-03 1.202E-04 -31.493911
6.790E-06 17.93
1155 2.892E-03 5.101E-04 -31.493899
1.279E-05 18.22
1156 3.058E-03 5.383E-04 -31.493880
1.871E-05 18.46
1157 3.479E-03 6.073E-04 -31.493981
-1.010E-04 18.76
1158 3.152E-03 5.575E-04 -31.493930
5.052E-05 18.74
ODIIS| Insufficient progress; reset!
1159 4.369E-03 7.778E-04 -31.493878
5.247E-05 16.27
1160 1.265E-03 1.391E-04 -31.493867
1.120E-05 16.27
1161 2.959E-03 3.374E-04 -31.493831
3.566E-05 16.55
1162 1.272E-03 1.053E-04 -31.493860
-2.888E-05 16.81
1163 1.270E-03 1.230E-04 -31.493860
-8.036E-08 17.11
1164 1.273E-03 7.303E-05 -31.493859
1.527E-06 17.38
1165 1.273E-03 6.094E-05 -31.493856
2.158E-06 17.65
1166 1.274E-03 5.753E-05 -31.493855
1.840E-06 17.92
1167 1.275E-03 1.202E-04 -31.493850
4.156E-06 18.20
1168 4.794E-03 1.129E-03 -31.493841
9.700E-06 18.48
1169 5.085E-03 1.202E-03 -31.493838
2.468E-06 18.75
1170 4.892E-03 1.160E-03 -31.493835
3.468E-06 18.75
ODIIS| Insufficient progress; reset!
1171 5.346E-03 1.210E-03 -31.493817
1.753E-05 16.28
1172 1.283E-03 1.269E-04 -31.493813
4.601E-06 16.26
1173 1.289E-03 1.661E-04 -31.493798
1.463E-05 16.55
1174 1.281E-03 9.227E-05 -31.493804
-5.696E-06 16.83
1175 1.290E-03 8.243E-05 -31.493803
9.483E-07 17.10
1176 1.286E-03 6.151E-05 -31.493801
1.926E-06 17.37
1177 1.287E-03 5.143E-05 -31.493799
1.914E-06 17.65
1178 1.288E-03 6.262E-05 -31.493796
2.398E-06 17.93
1179 1.288E-03 6.772E-05 -31.493795
1.618E-06 18.20
1180 1.288E-03 6.314E-05 -31.493795
5.038E-08 18.48
1181 1.489E-03 3.711E-04 -31.493763
3.220E-05 18.75
1182 7.073E-03 1.771E-03 -31.493853
-9.046E-05 18.76
ODIIS| Insufficient progress; reset!
1183 3.490E-03 8.462E-04 -31.493749
1.040E-04 16.27
1184 1.279E-03 2.005E-04 -31.493746
3.078E-06 16.27
1185 4.048E-03 7.462E-04 -31.493602
1.437E-04 16.55
1186 1.292E-03 1.804E-04 -31.493739
-1.370E-04 16.82
1187 1.292E-03 1.041E-04 -31.493745
-5.169E-06 17.09
1188 1.292E-03 1.001E-04 -31.493742
2.093E-06 17.38
1189 1.294E-03 8.147E-05 -31.493741
1.573E-06 17.65
1190 1.294E-03 6.664E-05 -31.493740
1.304E-06 17.91
1191 1.295E-03 6.622E-05 -31.493736
3.739E-06 18.21
1192 1.296E-03 7.825E-05 -31.493732
3.941E-06 18.48
1193 1.944E-03 3.153E-04 -31.493726
5.720E-06 18.76
1194 2.139E-03 3.497E-04 -31.493724
2.069E-06 18.76
ODIIS| Insufficient progress; reset!
1195 1.556E-03 2.677E-04 -31.493720
4.346E-06 16.28
1196 1.301E-03 8.746E-05 -31.493713
6.787E-06 16.26
1197 1.290E-03 2.091E-04 -31.493689
2.408E-05 16.55
1198 1.305E-03 1.710E-04 -31.493701
-1.249E-05 16.82
1199 1.302E-03 6.179E-05 -31.493704
-2.800E-06 17.10
1200 1.303E-03 7.539E-05 -31.493704
5.916E-07 17.38
1201 1.303E-03 6.967E-05 -31.493704
1.775E-08 17.65
1202 1.303E-03 7.512E-05 -31.493702
1.083E-06 17.93
1203 1.303E-03 5.733E-05 -31.493703
-5.431E-07 18.20
1204 1.304E-03 1.593E-04 -31.493698
4.565E-06 18.47
1205 1.303E-03 1.026E-04 -31.493702
-3.609E-06 18.76
1206 1.303E-03 1.006E-04 -31.493696
5.687E-06 18.76
ODIIS| Insufficient progress; reset!
1207 1.305E-03 1.927E-04 -31.493692
4.838E-06 16.27
1208 1.308E-03 1.876E-04 -31.493678
1.386E-05 16.26
1209 1.309E-03 1.722E-04 -31.493662
1.591E-05 16.54
1210 1.309E-03 1.150E-04 -31.493668
-5.847E-06 16.82
1211 1.310E-03 8.973E-05 -31.493670
-2.085E-06 17.11
1212 1.312E-03 5.897E-05 -31.493670
-4.091E-07 17.36
1213 1.310E-03 6.021E-05 -31.493669
1.441E-06 17.65
1214 1.311E-03 3.901E-05 -31.493668
6.745E-07 17.94
1215 1.313E-03 6.222E-05 -31.493664
4.296E-06 18.20
1216 1.313E-03 5.068E-05 -31.493661
2.982E-06 18.48
1217 1.313E-03 9.600E-05 -31.493658
2.620E-06 18.75
ODIIS| Insufficient progress for K = 2; reset!
1218 1.314E-03 1.834E-04 -31.493655
3.253E-06 18.76
1219 1.315E-03 1.138E-04 -31.493643
1.187E-05 16.27
1220 1.321E-03 6.870E-05 -31.493635
7.549E-06 16.55
1221 1.318E-03 7.857E-05 -31.493635
8.759E-07 16.83
1222 1.318E-03 4.472E-05 -31.493633
1.313E-06 17.10
1223 1.319E-03 3.715E-05 -31.493629
4.172E-06 17.38
1224 1.320E-03 2.888E-05 -31.493627
1.806E-06 17.65
1225 1.320E-03 2.811E-05 -31.493625
2.432E-06 17.93
1226 1.318E-03 4.175E-05 -31.493621
4.257E-06 18.19
1227 1.319E-03 1.820E-04 -31.493607
1.395E-05 18.48
1228 1.318E-03 1.972E-04 -31.493616
-9.335E-06 18.76
ODIIS| Insufficient progress for K = 30; reset!
1229 1.319E-03 1.942E-04 -31.493603
1.281E-05 18.76
1230 1.319E-03 1.954E-04 -31.493606
-2.893E-06 16.26
1231 1.326E-03 5.228E-05 -31.493598
7.789E-06 16.56
1232 1.323E-03 4.886E-05 -31.493598
6.056E-07 16.82
1233 1.323E-03 3.087E-05 -31.493595
2.587E-06 17.10
1234 1.324E-03 2.095E-05 -31.493592
2.841E-06 17.38
1235 1.325E-03 1.948E-05 -31.493588
4.049E-06 17.65
1236 1.317E-03 2.708E-05 -31.493596
-7.417E-06 17.92
1237 1.320E-03 2.802E-05 -31.493596
4.974E-08 18.20
1238 1.319E-03 2.897E-05 -31.493593
2.390E-06 18.48
1239 1.321E-03 1.846E-04 -31.493595
-2.278E-06 18.75
ODIIS| Insufficient progress for K = 30; reset!
1240 1.320E-03 9.160E-05 -31.493591
4.385E-06 18.75
1241 5.694E-03 1.206E-03 -31.493740
-1.493E-04 16.28
1242 1.593E-03 2.998E-04 -31.493736
4.333E-06 16.54
1243 1.335E-03 1.818E-04 -31.493760
-2.410E-05 16.81
1244 1.336E-03 1.172E-04 -31.493762
-2.103E-06 17.10
1245 1.337E-03 8.619E-05 -31.493761
1.408E-06 17.37
1246 1.339E-03 8.865E-05 -31.493760
5.082E-07 17.65
1247 1.337E-03 7.233E-05 -31.493757
3.536E-06 17.92
1248 1.339E-03 3.421E-05 -31.493751
5.322E-06 18.20
1249 1.340E-03 5.930E-05 -31.493749
2.184E-06 18.48
1250 1.340E-03 5.060E-05 -31.493748
1.251E-06 18.75
ODIIS| Insufficient progress for K = 21; reset!
1251 1.340E-03 3.692E-05 -31.493743
5.198E-06 18.75
1252 1.338E-03 2.741E-05 -31.493741
1.999E-06 16.27
1253 1.343E-03 8.292E-05 -31.493733
7.676E-06 16.55
1254 1.341E-03 2.459E-05 -31.493733
5.650E-07 16.82
1255 1.342E-03 2.145E-05 -31.493730
2.478E-06 17.10
1256 1.343E-03 1.840E-05 -31.493727
3.525E-06 17.37
1257 1.345E-03 1.954E-05 -31.493721
5.962E-06 17.65
1258 1.348E-03 2.150E-05 -31.493712
8.887E-06 17.93
1259 1.351E-03 5.312E-05 -31.493705
7.153E-06 18.21
1260 1.354E-03 4.978E-05 -31.493697
7.857E-06 18.47
1261 1.346E-03 3.837E-05 -31.493695
1.396E-06 18.75
1262 1.347E-03 3.462E-05 -31.493716
-2.040E-05 18.76
ODIIS| Insufficient progress; reset!
1263 1.347E-03 7.334E-05 -31.493720
-4.317E-06 16.27
1264 1.345E-03 1.219E-04 -31.493708
1.217E-05 16.28
1265 3.397E-03 3.831E-04 -31.493661
4.651E-05 16.54
1266 1.349E-03 8.481E-05 -31.493701
-3.922E-05 16.82
1267 1.351E-03 7.701E-05 -31.493699
1.171E-06 17.09
1268 1.351E-03 4.744E-05 -31.493697
2.168E-06 17.37
1269 1.352E-03 3.193E-05 -31.493695
2.581E-06 17.65
1270 1.352E-03 3.093E-05 -31.493693
1.747E-06 17.93
1271 1.352E-03 3.052E-05 -31.493693
-1.094E-07 18.19
1272 1.352E-03 6.977E-05 -31.493693
4.903E-08 18.48
1273 1.352E-03 5.607E-05 -31.493693
-3.175E-07 18.75
1274 1.352E-03 8.471E-05 -31.493693
3.100E-07 18.76
ODIIS| Insufficient progress; reset!
1275 1.353E-03 1.798E-04 -31.493689
4.411E-06 16.27
1276 1.355E-03 8.029E-05 -31.493681
7.449E-06 16.27
1277 1.354E-03 1.357E-04 -31.493667
1.357E-05 16.53
1278 1.357E-03 1.128E-04 -31.493671
-3.298E-06 16.83
1279 1.358E-03 4.870E-05 -31.493671
-6.074E-07 17.10
1280 1.358E-03 7.687E-05 -31.493669
2.214E-06 17.38
1281 1.358E-03 6.868E-05 -31.493669
-2.515E-07 17.65
1282 1.358E-03 5.033E-05 -31.493670
-7.575E-07 17.92
1283 1.358E-03 5.774E-05 -31.493669
9.177E-07 18.20
1284 1.358E-03 1.185E-04 -31.493669
4.272E-07 18.48
1285 1.358E-03 2.883E-04 -31.493662
7.062E-06 18.75
1286 1.365E-03 3.196E-04 -31.493663
-1.711E-06 18.76
ODIIS| Insufficient progress; reset!
1287 7.454E-03 1.485E-03 -31.493452
2.110E-04 16.26
1288 1.360E-03 8.123E-05 -31.493653
-2.003E-04 16.26
1289 1.370E-03 2.047E-04 -31.493638
1.469E-05 16.54
1290 1.366E-03 8.379E-05 -31.493648
-1.003E-05 16.82
1291 1.364E-03 9.611E-05 -31.493649
-6.090E-07 17.10
1292 1.364E-03 7.658E-05 -31.493649
-5.248E-07 17.37
1293 1.365E-03 7.425E-05 -31.493645
4.370E-06 17.65
1294 1.367E-03 7.619E-05 -31.493642
3.280E-06 17.92
1295 1.373E-03 1.307E-04 -31.493628
1.352E-05 18.21
1296 1.358E-03 6.570E-05 -31.493650
-2.160E-05 18.48
1297 1.361E-03 7.092E-05 -31.493645
4.365E-06 18.76
1298 1.363E-03 1.861E-04 -31.493639
6.368E-06 18.75
ODIIS| Insufficient progress; reset!
1299 1.364E-03 1.733E-04 -31.493638
1.075E-06 16.27
1300 1.365E-03 1.853E-04 -31.493626
1.232E-05 16.27
1301 1.371E-03 2.219E-04 -31.493608
1.795E-05 16.54
1302 1.366E-03 9.813E-05 -31.493616
-8.549E-06 16.82
1303 1.368E-03 6.851E-05 -31.493615
1.224E-06 17.09
1304 1.370E-03 4.402E-05 -31.493614
5.346E-07 17.38
1305 1.370E-03 4.581E-05 -31.493613
1.248E-06 17.65
1306 1.370E-03 5.941E-05 -31.493612
1.197E-06 17.92
1307 1.370E-03 5.499E-05 -31.493611
4.827E-07 18.21
1308 1.370E-03 3.815E-05 -31.493609
2.222E-06 18.47
1309 1.371E-03 3.647E-05 -31.493606
2.992E-06 18.76
1310 1.371E-03 3.802E-05 -31.493606
1.689E-07 18.75
ODIIS| Insufficient progress; reset!
1311 1.373E-03 3.192E-05 -31.493601
5.350E-06 16.27
1312 1.372E-03 8.282E-05 -31.493594
6.385E-06 16.27
1313 1.387E-03 2.103E-04 -31.493575
1.894E-05 16.55
1314 1.375E-03 9.692E-05 -31.493584
-8.987E-06 16.82
1315 1.377E-03 4.400E-05 -31.493586
-1.146E-06 17.10
1316 1.377E-03 3.550E-05 -31.493584
1.202E-06 17.38
1317 1.378E-03 2.769E-05 -31.493583
1.291E-06 17.64
1318 1.378E-03 2.539E-05 -31.493582
1.557E-06 17.93
1319 1.382E-03 3.104E-05 -31.493572
9.768E-06 18.20
1320 1.384E-03 3.667E-05 -31.493568
3.457E-06 18.48
1321 1.385E-03 6.021E-05 -31.493566
2.048E-06 18.76
1322 1.386E-03 2.594E-04 -31.493565
9.731E-07 18.75
ODIIS| Insufficient progress; reset!
1323 1.380E-03 1.713E-04 -31.493573
-7.251E-06 16.27
1324 1.382E-03 2.592E-05 -31.493565
7.528E-06 16.27
1325 1.385E-03 6.427E-05 -31.493557
8.451E-06 16.54
1326 1.385E-03 3.695E-05 -31.493555
1.040E-06 16.83
1327 1.385E-03 3.364E-05 -31.493554
1.804E-06 17.10
1328 1.385E-03 2.966E-05 -31.493554
-1.080E-07 17.38
1329 1.385E-03 3.441E-05 -31.493551
2.598E-06 17.66
1330 1.386E-03 3.121E-05 -31.493549
2.000E-06 17.92
1331 1.386E-03 3.735E-05 -31.493549
1.761E-07 18.19
1332 1.389E-03 2.901E-04 -31.493539
1.007E-05 18.48
1333 1.385E-03 2.795E-04 -31.493554
-1.494E-05 18.76
1334 1.389E-03 8.866E-05 -31.493543
1.050E-05 18.76
ODIIS| Insufficient progress; reset!
1335 1.389E-03 1.725E-04 -31.493543
6.794E-07 16.27
1336 1.390E-03 9.493E-05 -31.493537
5.643E-06 16.28
1337 1.390E-03 1.953E-04 -31.493512
2.482E-05 16.54
1338 1.396E-03 1.463E-04 -31.493523
-1.066E-05 16.83
1339 1.392E-03 1.067E-04 -31.493526
-3.084E-06 17.10
1340 1.394E-03 3.900E-05 -31.493526
-3.376E-07 17.37
1341 1.395E-03 2.718E-05 -31.493524
2.427E-06 17.66
1342 1.395E-03 3.703E-05 -31.493520
3.655E-06 17.93
1343 1.396E-03 2.395E-05 -31.493517
2.993E-06 18.20
1344 1.396E-03 2.425E-05 -31.493516
1.126E-06 18.48
1345 1.397E-03 2.742E-05 -31.493515
6.898E-07 18.75
1346 1.399E-03 5.466E-05 -31.493501
1.413E-05 18.76
ODIIS| Insufficient progress; reset!
1347 1.396E-03 3.104E-04 -31.493475
2.648E-05 16.26
1348 1.397E-03 8.567E-05 -31.493467
8.253E-06 16.27
1349 1.401E-03 1.645E-04 -31.493448
1.822E-05 16.54
1350 1.399E-03 1.249E-04 -31.493456
-8.075E-06 16.83
1351 1.401E-03 4.887E-05 -31.493458
-1.332E-06 17.09
1352 1.401E-03 3.030E-05 -31.493456
2.264E-06 17.37
1353 1.402E-03 3.303E-05 -31.493451
4.108E-06 17.65
1354 1.402E-03 2.854E-05 -31.493449
1.958E-06 17.93
1355 1.403E-03 2.668E-05 -31.493447
2.332E-06 18.21
1356 1.402E-03 1.303E-04 -31.493443
4.286E-06 18.47
1357 1.400E-03 2.348E-04 -31.493407
3.532E-05 18.76
1358 1.403E-03 2.441E-04 -31.493447
-3.977E-05 18.75
ODIIS| Insufficient progress; reset!
1359 1.403E-03 2.221E-04 -31.493440
7.581E-06 16.27
1360 1.404E-03 1.033E-04 -31.493431
8.986E-06 16.27
1361 1.409E-03 1.639E-04 -31.493405
2.586E-05 16.55
1362 1.405E-03 1.587E-04 -31.493414
-9.008E-06 16.81
1363 1.408E-03 5.719E-05 -31.493418
-4.231E-06 17.09
1364 1.408E-03 4.542E-05 -31.493417
1.402E-06 17.37
1365 1.408E-03 3.589E-05 -31.493415
1.556E-06 17.65
1366 1.410E-03 2.834E-05 -31.493410
5.597E-06 17.94
1367 1.410E-03 2.168E-05 -31.493409
5.665E-07 18.21
1368 1.410E-03 2.470E-05 -31.493407
2.408E-06 18.48
1369 1.411E-03 2.601E-05 -31.493403
3.538E-06 18.75
1370 1.412E-03 5.138E-05 -31.493400
3.125E-06 18.76
ODIIS| Insufficient progress; reset!
1371 1.413E-03 1.680E-04 -31.493389
1.075E-05 16.28
1372 1.415E-03 8.845E-05 -31.493380
9.020E-06 16.26
1373 1.418E-03 1.819E-04 -31.493365
1.483E-05 16.54
1374 1.418E-03 7.192E-05 -31.493371
-5.672E-06 16.83
1375 1.418E-03 8.939E-05 -31.493368
3.323E-06 17.10
1376 1.419E-03 3.537E-05 -31.493366
1.777E-06 17.37
1377 1.419E-03 3.156E-05 -31.493364
1.438E-06 17.66
1378 1.419E-03 3.026E-05 -31.493363
1.268E-06 17.93
1379 1.420E-03 2.608E-05 -31.493361
1.762E-06 18.19
1380 1.420E-03 2.393E-05 -31.493358
3.510E-06 18.49
1381 1.419E-03 2.739E-05 -31.493360
-1.837E-06 18.74
1382 1.420E-03 2.645E-05 -31.493357
2.905E-06 18.76
ODIIS| Insufficient progress; reset!
1383 1.422E-03 5.318E-05 -31.493355
1.807E-06 16.26
1384 1.423E-03 8.874E-05 -31.493344
1.080E-05 16.27
1385 1.427E-03 9.073E-05 -31.493333
1.113E-05 16.55
1386 1.426E-03 9.194E-05 -31.493333
-2.332E-07 16.82
1387 1.426E-03 5.728E-05 -31.493333
7.188E-07 17.10
1388 1.427E-03 4.170E-05 -31.493332
7.502E-07 17.43
1389 1.428E-03 4.980E-05 -31.493327
5.193E-06 17.77
1390 1.429E-03 4.212E-05 -31.493323
3.510E-06 18.06
1391 1.429E-03 3.240E-05 -31.493321
1.801E-06 18.36
1392 1.431E-03 2.364E-05 -31.493317
4.565E-06 18.60
1393 1.431E-03 5.618E-05 -31.493314
2.528E-06 18.86
ODIIS| Insufficient progress for K = 2; reset!
1394 1.430E-03 1.952E-04 -31.493306
8.650E-06 18.85
1395 1.431E-03 1.562E-04 -31.493324
-1.857E-05 16.33
1396 1.432E-03 5.405E-05 -31.493315
8.801E-06 16.64
1397 1.432E-03 4.871E-05 -31.493315
8.355E-07 16.91
1398 1.433E-03 2.630E-05 -31.493313
1.964E-06 17.23
1399 1.434E-03 2.256E-05 -31.493309
3.737E-06 17.53
1400 1.435E-03 2.171E-05 -31.493305
3.973E-06 17.78
1401 1.439E-03 2.584E-05 -31.493294
1.056E-05 18.02
1402 1.430E-03 1.978E-05 -31.493296
-1.546E-06 18.32
1403 1.431E-03 3.466E-05 -31.493314
-1.810E-05 18.61
1404 1.431E-03 2.281E-05 -31.493294
1.943E-05 18.88
ODIIS| Insufficient progress for K = 30; reset!
1405 1.430E-03 2.338E-05 -31.493286
8.521E-06 18.89
1406 1.442E-03 7.486E-05 -31.493235
5.085E-05 16.39
1407 1.452E-03 6.638E-05 -31.493226
9.525E-06 16.67
1408 1.448E-03 3.923E-05 -31.493224
1.221E-06 16.95
1409 1.448E-03 3.841E-05 -31.493221
3.034E-06 17.22
1410 1.449E-03 2.329E-05 -31.493217
4.622E-06 17.43
1411 1.450E-03 2.051E-05 -31.493213
3.467E-06 17.76
1412 1.451E-03 2.437E-05 -31.493209
4.303E-06 18.08
1413 1.452E-03 2.026E-05 -31.493203
5.578E-06 18.33
1414 1.453E-03 3.001E-05 -31.493206
-3.111E-06 18.63
1415 1.452E-03 3.898E-05 -31.493195
1.175E-05 18.90
ODIIS| Insufficient progress for K = 29; reset!
1416 1.452E-03 7.586E-05 -31.493177
1.815E-05 18.90
1417 1.454E-03 3.044E-05 -31.493201
-2.453E-05 16.40
1418 1.455E-03 4.867E-05 -31.493192
8.782E-06 16.67
1419 1.456E-03 3.025E-05 -31.493190
2.078E-06 16.97
1420 1.458E-03 2.110E-05 -31.493186
3.827E-06 17.23
1421 1.459E-03 1.986E-05 -31.493182
4.711E-06 17.51
1422 1.459E-03 1.963E-05 -31.493178
3.835E-06 17.78
1423 1.459E-03 2.176E-05 -31.493174
4.291E-06 18.07
1424 1.459E-03 5.193E-05 -31.493199
-2.515E-05 18.30
1425 1.459E-03 4.353E-05 -31.493184
1.494E-05 18.57
1426 1.458E-03 2.745E-05 -31.493175
9.190E-06 18.91
1427 1.460E-03 3.166E-05 -31.493194
-1.949E-05 18.87
ODIIS| Insufficient progress; reset!
1428 1.457E-03 9.618E-05 -31.493169
2.466E-05 16.41
1429 1.468E-03 1.275E-04 -31.493157
1.247E-05 16.37
1430 3.578E-03 5.699E-04 -31.493069
8.839E-05 16.64
1431 1.464E-03 9.134E-05 -31.493147
-7.837E-05 16.96
[...]
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