./iterations/neb1_max2_image01_iter76_OSZICAR.out output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (TSS)
Status:
finished
N E dE d eps ncg rms rms(c)
DAV: 1 0.278172208575E+03 0.27817E+03 -0.14306E+04 384 0.704E+02
DAV: 2 0.291306187736E+02 -0.24904E+03 -0.24133E+03 528 0.135E+02
DAV: 3 -0.442320397150E+02 -0.73363E+02 -0.61760E+02 532 0.656E+01
DAV: 4 -0.574310545930E+02 -0.13199E+02 -0.99281E+01 576 0.239E+01
DAV: 5 -0.589236592768E+02 -0.14926E+01 -0.13999E+01 576 0.878E+00 0.262E+01
DAV: 6 -0.117078252388E+03 -0.58155E+02 -0.67589E+02 656 0.427E+01 0.477E+01
DAV: 7 -0.550179973699E+02 0.62060E+02 -0.64852E+01 552 0.170E+01 0.283E+01
DAV: 8 -0.472089139187E+02 0.78091E+01 -0.28806E+01 568 0.134E+01 0.248E+01
DAV: 9 -0.438507907796E+02 0.33581E+01 -0.59999E+00 656 0.586E+00 0.235E+01
DAV: 10 -0.455665331368E+02 -0.17157E+01 -0.95432E+01 688 0.421E+00 0.317E+01
DAV: 11 -0.469040387931E+02 -0.13375E+01 -0.17451E+01 608 0.883E+00 0.331E+01
DAV: 12 -0.442834013823E+02 0.26206E+01 -0.25941E+01 648 0.502E+00 0.228E+01
DAV: 13 -0.408664799062E+02 0.34169E+01 -0.12705E+01 616 0.761E+00 0.181E+01
DAV: 14 -0.394591331140E+02 0.14073E+01 -0.40979E+00 609 0.339E+00 0.181E+01
DAV: 15 -0.400904340108E+02 -0.63130E+00 -0.52309E+00 672 0.234E+00 0.187E+01
DAV: 16 -0.395598243646E+02 0.53061E+00 -0.41628E+00 688 0.210E+00 0.206E+01
DAV: 17 -0.397055920387E+02 -0.14577E+00 -0.44366E+00 617 0.191E+00 0.114E+01
DAV: 18 -0.394708833674E+02 0.23471E+00 -0.10931E+00 648 0.117E+00 0.131E+01
DAV: 19 -0.394462119828E+02 0.24671E-01 -0.21138E+00 681 0.109E+00 0.148E+01
DAV: 20 -0.392869612119E+02 0.15925E+00 -0.72495E-01 688 0.960E-01 0.123E+01
DAV: 21 -0.396709933141E+02 -0.38403E+00 -0.52797E-01 560 0.110E+00 0.129E+01
DAV: 22 -0.397581303346E+02 -0.87137E-01 -0.26692E-01 532 0.850E-01 0.107E+01
DAV: 23 -0.395263276894E+02 0.23180E+00 -0.15581E-01 624 0.746E-01 0.108E+01
DAV: 24 -0.392717436086E+02 0.25458E+00 -0.64450E-02 552 0.674E-01 0.104E+01
DAV: 25 -0.391560490210E+02 0.11569E+00 -0.34356E-02 570 0.383E-01 0.919E+00
DAV: 26 -0.390996590889E+02 0.56390E-01 -0.23904E-02 568 0.232E-01 0.763E+00
DAV: 27 -0.391343194717E+02 -0.34660E-01 -0.24977E-02 624 0.175E-01 0.847E+00
DAV: 28 -0.391135200166E+02 0.20799E-01 -0.20551E-02 640 0.154E-01 0.799E+00
DAV: 29 -0.393247078010E+02 -0.21119E+00 -0.24155E+00 656 0.975E-01 0.181E+01
DAV: 30 -0.392821386521E+02 0.42569E-01 -0.14891E-02 383 0.517E-01 0.183E+01
DAV: 31 -0.390472098938E+02 0.23493E+00 -0.33846E-01 616 0.258E-01 0.934E+00
DAV: 32 -0.390452941783E+02 0.19157E-02 -0.41165E-01 576 0.543E-01 0.580E+00
DAV: 33 -0.390969593056E+02 -0.51665E-01 -0.39034E-02 392 0.464E-01 0.665E+00
DAV: 34 -0.390519475727E+02 0.45012E-01 -0.45912E-01 656 0.440E-01 0.362E+00
DAV: 35 -0.390560096563E+02 -0.40621E-02 -0.71449E-03 398 0.292E-01 0.317E+00
DAV: 36 -0.390643985298E+02 -0.83889E-02 -0.40508E-02 664 0.183E-01 0.294E+00
DAV: 37 -0.390582539728E+02 0.61446E-02 -0.11023E-01 544 0.259E-01 0.278E+00
DAV: 38 -0.390539222415E+02 0.43317E-02 -0.99424E-03 472 0.169E-01 0.130E+00
DAV: 39 -0.390549770851E+02 -0.10548E-02 -0.41337E-03 553 0.964E-02 0.551E-01
DAV: 40 -0.390557789174E+02 -0.80183E-03 -0.20803E-03 468 0.513E-02 0.302E-01
DAV: 41 -0.390569939051E+02 -0.12150E-02 -0.42759E-03 502 0.494E-02 0.913E-01
DAV: 42 -0.390560602534E+02 0.93365E-03 -0.96677E-04 430 0.435E-02 0.547E-01
DAV: 43 -0.390562590275E+02 -0.19877E-03 -0.52858E-04 390 0.337E-02 0.261E-01
DAV: 44 -0.390564181108E+02 -0.15908E-03 -0.81305E-05 282 0.239E-02 0.154E-01
DAV: 45 -0.390564527093E+02 -0.34598E-04 -0.60764E-05 188 0.114E-02 0.657E-02
DAV: 46 -0.390565131473E+02 -0.60438E-04 -0.19423E-04 251 0.125E-02 0.192E-01
DAV: 47 -0.390564825756E+02 0.30572E-04 -0.11701E-04 209 0.115E-02 0.495E-02
DAV: 48 -0.390565010177E+02 -0.18442E-04 -0.14666E-05 188 0.736E-03 0.759E-02
DAV: 49 -0.390565060071E+02 -0.49894E-05 -0.39978E-06 188 0.340E-03
1 F= -.39056506E+02 E0= -.38949226E+02 d E =-.321840E+00