Lucas
lucassousamadureira@gmail.com
TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS
THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.19368638
THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.14948075
THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.11536389
THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.08892917
THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.06855279
THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.05301734
THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.04139712
THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.03309251
THE ROOT MEAN SQUARE ERROR IN ITERATION 9 IS 0.02820235
THE ROOT MEAN SQUARE ERROR IN ITERATION 10 IS 0.03165198
THE ROOT MEAN SQUARE ERROR IN ITERATION 11 IS 0.03235198
THE ROOT MEAN SQUARE ERROR IN ITERATION 12 IS 0.03386474
THE ROOT MEAN SQUARE ERROR IN ITERATION 13 IS 0.03937093
THE ROOT MEAN SQUARE ERROR IN ITERATION 14 IS 0.04673683
CPU TIME: STEP = 0.03 , TOTAL = 86.8 SECONDS ( 1.4 MIN)
WALL CLOCK TIME: STEP = 0.03 , TOTAL = 229.6 SECONDS ( 3.8 MIN)
CPU UTILIZATION: STEP = 92.82%, TOTAL = 37.82%
1514284 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF PC GAMESS TERMINATED ABNORMALLY AT 17:11:58 LT 13-APR-2009
Below, that's the input.
$contrl scftyp=rhf runtyp=rsurface nzvar=96 maxit=200 $end
$SYSTEM TIMLIM=315360000 MEMORY=10000000 $END
$statpt nstep=1000 nprt=-1 npun=-2 METHOD=GDIIS ITBMAT=50 $end
$basis gbasis=am1 $end
$guess guess=huckel $end
$zmat dlc=1 auto=1 ifzmat(1)=3,4,18,9,3 3,21,4,18,9 scan=.t.
irzmat(1)=3,4,1,2,3 orttol=1d-8 $end
$surf orig1=0 disp1=36 ndisp1=11 orig2=0 disp2=36 ndisp2=11 reuse=.t. $end
$soscf crit=10000 $end
$data
Title
C1
O 8.0 -1.23991 -0.42376 -0.77296
O 8.0 1.14429 2.12098 -0.21890
N 7.0 1.02329 -0.73293 -5.16307
N 7.0 0.00150 0.79669 -2.27442
H 1.0 0.73337 1.49746 -2.30711
N 7.0 -0.15716 0.98694 1.28673
H 1.0 -0.88124 0.28327 1.40385
N 7.0 -1.39072 0.31579 3.53884
C 6.0 0.39961 -0.95394 -3.99688
C 6.0 0.55187 -2.13979 -3.26424
H 1.0 0.01725 -2.26563 -2.32748
C 6.0 1.38951 -3.13116 -3.76661
H 1.0 1.52850 -4.06279 -3.22513
C 6.0 2.04298 -2.90940 -4.98041
H 1.0 2.70450 -3.65498 -5.41066
C 6.0 1.82393 -1.69897 -5.63532
H 1.0 2.31440 -1.49018 -6.58471
C 6.0 -0.49643 0.16341 -3.48813
H 1.0 -0.58454 0.91536 -4.27554
H 1.0 -1.49094 -0.22618 -3.25081
C 6.0 -0.41037 0.44569 -1.04012
C 6.0 0.28381 1.28226 0.05439
C 6.0 0.33518 1.66295 2.46390
H 1.0 0.29169 2.74982 2.31376
H 1.0 1.39764 1.42679 2.62452
C 6.0 -0.46488 1.26909 3.69206
C 6.0 -2.10591 -0.05508 4.61038
H 1.0 -2.84919 -0.83157 4.44136
C 6.0 -1.93312 0.50006 5.87525
H 1.0 -2.53910 0.16505 6.71079
C 6.0 -0.96447 1.49430 6.03137
H 1.0 -0.79655 1.95675 6.99986
C 6.0 -0.21818 1.88667 4.92525
H 1.0 0.54141 2.65905 5.00819
$END
Thanks
Lucas