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NO₃

!
! NO3
!
$CONTRL SCFTYP=ROHF MULT=2 ICHARG=0 RUNTYP=OPTIMIZE COORD=ZMT $END
$CONTRL MAXIT=60 $END
$SYSTEM TIMLIM=100 MEMORY=5000000 $END
$STATPT NSTEP=100 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
NO3
C1
N1
O2 1 1.300
O3 1 1.300 2 104.4
O4 1 1.300 3 104.4 2 109.4 0
$END

Output

--------------------
ROHF SCF CALCULATION
--------------------

NUCLEAR ENERGY = 117.8345931185
MAXIT = 60 NPUNCH= 2 MULT= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=T
DENSITY CONV= 1.00E-05
ROHF CANONICALIZATION PARAMETERS
C-C O-O V-V
ALPHA -0.5000 0.5000 1.5000
BETA 1.5000 0.5000 -0.5000
SOSCF WILL OPTIMIZE 79 ORBITAL ROTATION ANGLES. SOGTOL= 2.500E-01
MEMORY REQUIRED FOR UHF/ROHF STEP= 11964 WORDS.

ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
1 0 -276.720427282 -276.720427282 1.047037950 0.000000000
---------------START SECOND ORDER SCF---------------
2 1 -277.276791694 -0.556364413 0.720605760 0.206417033
3 2 -277.264906477 0.011885218 0.521874506 0.161144970
4 3 -277.431742051 -0.166835575 0.368631827 0.129515728
5 4 -277.486262545 -0.054520494 0.156447671 0.092355481
6 5 -277.536585850 -0.050323305 0.086791564 0.012132181
7 6 -277.540037425 -0.003451575 0.042064158 0.014244912
8 7 -277.542713085 -0.002675660 0.117639496 0.007278024
9 8 -277.546266678 -0.003553593 0.107034170 0.012558283
10 9 -277.548539099 -0.002272421 0.231994477 0.015435781
11 10 -277.551344621 -0.002805522 0.085788938 0.019367640
12 11 -277.554210137 -0.002865516 0.084959720 0.011494220
13 12 -277.554842671 -0.000632534 0.161424002 0.020469073
14 13 -277.559036027 -0.004193356 0.109798692 0.015648233
15 14 -277.564729835 -0.005693808 0.085994172 0.022156420
SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 0.160377
16 15 -277.573175874 -0.008446039 0.478566511 0.015163242
SOSCF IS SCALING ROTATION ANGLE MATRIX, SQCDF= 0.109628
17 16 -277.464384551 0.108791323 0.451277224 0.112856486
18 17 -277.552349139 -0.087964588 0.165668174 0.057100886
19 18 -277.578897548 -0.026548409 0.095561996 0.024815991
20 19 -277.587190699 -0.008293152 0.106513944 0.015641939
21 20 -277.588493696 -0.001302997 0.069831667 0.013216954
22 21 -277.589561048 -0.001067352 0.042395111 0.003545348
23 22 -277.589658882 -0.000097834 0.023831348 0.003479921
24 23 -277.589985145 -0.000326263 0.009878886 0.001464413
25 24 -277.590030473 -0.000045328 0.021426168 0.000879646
26 25 -277.590071951 -0.000041478 0.057954881 0.000949584
27 26 -277.590121770 -0.000049819 0.081600473 0.001387547
28 27 -277.590171352 -0.000049582 0.246978169 0.001980408
29 28 -277.590238895 -0.000067542 0.064981712 0.002245290
30 29 -277.590309440 -0.000070545 0.024429471 0.001477405
31 30 -277.590390568 -0.000081128 0.036033059 0.001067521
32 31 -277.590410752 -0.000020184 0.017018128 0.000825718
33 32 -277.590437031 -0.000026279 0.011685762 0.000493794
34 33 -277.590453453 -0.000016422 0.012350907 0.000428406
35 34 -277.590459712 -0.000006259 0.069163433 0.000317177
36 35 -277.590463841 -0.000004130 0.013517621 0.000394184
37 36 -277.590468366 -0.000004524 0.010622965 0.000315844
38 37 -277.590475297 -0.000006931 0.017554462 0.000190984
39 38 -277.590477304 -0.000002007 0.037836698 0.000172816
40 39 -277.590479931 -0.000002627 0.007676293 0.000088320
41 40 -277.590480160 -0.000000229 0.003824503 0.000042783
42 41 -277.590480184 -0.000000025 0.002315272 0.000014075
43 42 -277.590480207 -0.000000023 0.003805048 0.000009099
44 43 -277.590480215 -0.000000008 0.000822855 0.000006852
45 44 -277.590480217 -0.000000001 0.000297609 0.000001507
46 45 -277.590480217 0.000000000 0.000092220 0.000000616
47 46 -277.590480217 0.000000000 0.000029236 0.000000297
48 47 -277.590480217 0.000000000 0.000008508 0.000000088
49 48 -277.590480217 0.000000000 0.000008163 0.000000033

-----------------
DENSITY CONVERGED
-----------------

FINAL ENERGY IS -277.5904802166 AFTER 49 ITERATIONS

Man erreicht aber eine schnellere SCF-Konvergenz durch eine bessere Wahl der Startgeometrie (planare Struktur):

Input

Output

--------------------
ROHF SCF CALCULATION
--------------------

NUCLEAR ENERGY = 114.8048874267
MAXIT = 60 NPUNCH= 2 MULT= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=T
DENSITY CONV= 1.00E-05
ROHF CANONICALIZATION PARAMETERS
C-C O-O V-V
ALPHA -0.5000 0.5000 1.5000
BETA 1.5000 0.5000 -0.5000
SOSCF WILL OPTIMIZE 79 ORBITAL ROTATION ANGLES. SOGTOL= 2.500E-01
MEMORY REQUIRED FOR UHF/ROHF STEP= 11964 WORDS.

ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
1 0 -276.900499727 -276.900499727 0.825967647 0.000000000
---------------START SECOND ORDER SCF---------------
2 1 -277.558913094 -0.658413367 0.352633818 0.151498586
3 2 -277.649938932 -0.091025839 0.141743018 0.067378657
4 3 -277.673235720 -0.023296788 0.164520896 0.030427977
5 4 -277.663940089 0.009295631 0.100268960 0.050845991
6 5 -277.676232172 -0.012292083 0.014984403 0.004891737
7 6 -277.676422625 -0.000190453 0.007148136 0.003538468
8 7 -277.676501993 -0.000079367 0.005506497 0.001157575
9 8 -277.676515353 -0.000013361 0.001927509 0.000352075
10 9 -277.676516645 -0.000001291 0.000187927 0.000099812
11 10 -277.676516681 -0.000000036 0.000057510 0.000018945
12 11 -277.676516684 -0.000000003 0.000014365 0.000006546
13 12 -277.676516684 0.000000000 0.000007269 0.000001658
14 13 -277.676516684 0.000000000 0.000001094 0.000000355

-----------------
DENSITY CONVERGED
-----------------

FINAL ENERGY IS -277.6765166843 AFTER 14 ITERATIONS

Mehr über NO3: Grundlagen II

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