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- Running tests/dft_s12gh/dft_s12gh
- cleaning scratch
- copying input and verified output files
- running nwchem (/home1/02957/qscjhan/local/nwchem/6.5/bin/nwchem)
- 2.303u 0.323s 0:34.72 7.5% (0t+0ds+0avg+4644max)k 0i+736o 0pf 0swaps
- verifying output ... --- dft_s12gh.ok.out.nwparse 2014-09-19 12:43:32.000000000 -0500
- +++ dft_s12gh.out.nwparse 2014-09-19 12:43:32.000000000 -0500
- @@ -9,15 +9,15 @@
- N 0.0000 0.0000 0.0069
- H -0.0034 -0.0034 -0.0023
- H 0.0046 -0.0012 -0.0023
- H -0.0012 0.0046 -0.0023
- Total DFT energy = -56.57800
- -Frequency -278 -278 -265 -11 -10 10
- -Frequency 976 1626 1626 3516 3656 3656
- -Zero-Point correction to Energy = 21.503
- -P.Frequency 0 0 0 0 0 0
- -P.Frequency 976 1624 1624 3516 3655 3655
- +Frequency -55045 -52691 -10794 -272 -11 -10
- +Frequency 10 919 1119 1763 2901 3521
- +Zero-Point correction to Energy = 10.426
- +P.Frequency -56037 -44220 -9002 0 0 0
- +P.Frequency 0 0 0 1133 2699 3466
- Effective nuclear repulsion energy (a.u.) 38.5636
- Total DFT energy = -133.04040
- Atoms Coordinates:
- O 0.1413 -2.9761 0.0001
- H 0.0118 -1.1276 0.0014
- @@ -45,15 +45,15 @@
- N 0.0000 0.0000 -0.0006
- H 0.0000 0.0000 0.0002
- H 0.0000 0.0000 0.0002
- H 0.0000 0.0000 0.0002
- Total DFT energy = -56.57452
- -Frequency -24 -22 -21 7 37 37
- -Frequency 1053 1679 1679 3529 3661 3661
- -Zero-Point correction to Energy = 21.808
- -P.Frequency 0 0 0 0 0 0
- -P.Frequency 1053 1679 1679 3529 3661 3661
- +Frequency -56345 -53909 -12083 -22 -21 7
- +Frequency 70 975 1184 1792 2906 3529
- +Zero-Point correction to Energy = 10.558
- +P.Frequency -57366 -45278 -10125 0 0 0
- +P.Frequency 0 0 0 1201 2712 3476
- Effective nuclear repulsion energy (a.u.) 38.5636
- Total DFT energy = -133.02944
- Atoms Coordinates:
- O 0.1413 -2.9761 0.0001
- H 0.0118 -1.1276 0.0014
- failed
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