Punch-File (*

Punch-File (*.pnc)

Neben dem Output-File wird bei jeder Rechnung ein Punch-File mit der Extention .pnc erzeugt, der Informationen enthält („Löcher“ in der „Lochkarte“), die für eine Folgerechnung in einem neuen Input-File genutzt werden können. Die wichtigsten Information sind dabei eine optimierte Geometrie und verbesserte MO’s.

Beispiel: N2O4 (n2o4_6g_zmt_opt.pnc, die Startdaten und die Daten der einzelnen Optimierungsschritte wurden weggelassen).

----- RESULTS FROM SUCCESSFUL RHF GEOMETRY SEARCH -----

----- COORDS, ORBS, GRADIENT, AND APPROX. HESSIAN -----

COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)

ATOM CHARGE X Y Z

------------------------------------------------------------

N1 7.0 0.0000000000 0.0000000000 -0.8098269294

O3 8.0 1.1484624448 0.0000000000 -1.3201874544

--- OPTIMIZED RHF MO-S --- GENERATED AT 10:10:54 LT 11-JUN-2002

E= -406.4086481916, E(NUC)= 233.8094293291

$VEC

1 1 0.00000000E+00 0.00000000E+00-2.91255888E-03 0.00000000E+00 0.00000000E+00

1 2 0.00000000E+00 0.00000000E+00 2.91255888E-03 0.00000000E+00 0.00000000E+00

1 3 4.98442004E-01 7.13380670E-03 1.53023909E-03 0.00000000E+00 8.03375928E-04

1 4 4.98442004E-01 7.13380670E-03-1.53023909E-03 0.00000000E+00-8.03375928E-04

1 5-4.98442004E-01-7.13380670E-03-1.53023909E-03 0.00000000E+00 8.03375928E-04

1 6-4.98442004E-01-7.13380670E-03 1.53023909E-03 0.00000000E+00-8.03375928E-04

2 1 0.00000000E+00 0.00000000E+00 2.80947502E-03 0.00000000E+00 0.00000000E+00

2 2 0.00000000E+00 0.00000000E+00 2.80947502E-03 0.00000000E+00 0.00000000E+00

2 3 4.98449616E-01 7.09049741E-03 1.53054302E-03 0.00000000E+00 7.62839686E-04

2 4-4.98449616E-01-7.09049741E-03 1.53054302E-03 0.00000000E+00 7.62839686E-04

2 5 4.98449616E-01 7.09049741E-03 1.53054302E-03 0.00000000E+00-7.62839686E-04

2 6-4.98449616E-01-7.09049741E-03 1.53054302E-03 0.00000000E+00-7.62839686E-04

3 1-3.17124733E-04 3.42010569E-03 0.00000000E+00 0.00000000E+00 1.24639020E-03

3 2 3.17124733E-04-3.42010569E-03 0.00000000E+00 0.00000000E+00 1.24639020E-03

3 3 4.98443627E-01 7.06126372E-03 1.54078966E-03 0.00000000E+00 6.16038457E-04

3 4-4.98443627E-01-7.06126372E-03 1.54078966E-03 0.00000000E+00 6.16038457E-04

3 5-4.98443627E-01-7.06126372E-03-1.54078966E-03 0.00000000E+00 6.16038457E-04

3 6 4.98443627E-01 7.06126372E-03-1.54078966E-03 0.00000000E+00 6.16038457E-04

4 1 3.19590640E-04-3.36665423E-03 0.00000000E+00 0.00000000E+00-1.25332458E-03

4 2 3.19590640E-04-3.36665423E-03 0.00000000E+00 0.00000000E+00 1.25332458E-03

4 3 4.98454214E-01 7.01283221E-03 1.55724826E-03 0.00000000E+00 5.59082591E-04

4 4 4.98454214E-01 7.01283221E-03-1.55724826E-03 0.00000000E+00-5.59082591E-04

4 5 4.98454214E-01 7.01283221E-03 1.55724826E-03 0.00000000E+00-5.59082591E-04

4 6 4.98454214E-01 7.01283221E-03-1.55724826E-03 0.00000000E+00 5.59082591E-04

5 1 7.04491773E-01 1.27476191E-02 0.00000000E+00 0.00000000E+00-5.56992456E-04

5 2-7.04491773E-01-1.27476191E-02 0.00000000E+00 0.00000000E+00-5.56992456E-04

5 3-1.38241915E-04 2.09360527E-03 1.20970072E-03 0.00000000E+00 4.62952125E-04

5 4 1.38241915E-04-2.09360527E-03 1.20970072E-03 0.00000000E+00 4.62952125E-04

5 5 1.38241915E-04-2.09360527E-03-1.20970072E-03 0.00000000E+00 4.62952125E-04

5 6-1.38241915E-04 2.09360527E-03-1.20970072E-03 0.00000000E+00 4.62952125E-04

6 1 7.04838716E-01 1.01828330E-02 0.00000000E+00 0.00000000E+00 1.73176630E-03

6 2 7.04838716E-01 1.01828330E-02 0.00000000E+00 0.00000000E+00-1.73176630E-03

6 3 1.48359724E-04-2.07043297E-03-1.18078218E-03 0.00000000E+00-4.23706076E-04

6 4 1.48359724E-04-2.07043297E-03 1.18078218E-03 0.00000000E+00 4.23706076E-04

6 5 1.48359724E-04-2.07043297E-03-1.18078218E-03 0.00000000E+00 4.23706076E-04

6 6 1.48359724E-04-2.07043297E-03 1.18078218E-03 0.00000000E+00-4.23706076E-04

7 1-1.21689649E-01 3.96975156E-01 0.00000000E+00 0.00000000E+00 2.28065217E-02

7 2-1.21689649E-01 3.96975156E-01 0.00000000E+00 0.00000000E+00-2.28065217E-02

7 3-7.63228376E-02 2.62238450E-01 7.23976433E-02 0.00000000E+00 3.35878117E-02

7 4-7.63228376E-02 2.62238450E-01-7.23976433E-02 0.00000000E+00-3.35878117E-02

7 5-7.63228376E-02 2.62238450E-01 7.23976433E-02 0.00000000E+00-3.35878117E-02

7 6-7.63228376E-02 2.62238450E-01-7.23976433E-02 0.00000000E+00 3.35878117E-02

8 1-1.09726157E-01 3.68738264E-01 0.00000000E+00 0.00000000E+00 8.79480434E-02

8 2 1.09726157E-01-3.68738264E-01 0.00000000E+00 0.00000000E+00 8.79480434E-02

8 3 8.69100079E-02-3.06095912E-01-7.98085457E-02 0.00000000E+00-2.90840567E-02

8 4-8.69100079E-02 3.06095912E-01-7.98085457E-02 0.00000000E+00-2.90840567E-02

8 5-8.69100079E-02 3.06095912E-01 7.98085457E-02 0.00000000E+00-2.90840567E-02

8 6 8.69100079E-02-3.06095912E-01 7.98085457E-02 0.00000000E+00-2.90840567E-02

9 1 0.00000000E+00 0.00000000E+00-2.29488395E-01 0.00000000E+00 0.00000000E+00

9 2 0.00000000E+00 0.00000000E+00-2.29488395E-01 0.00000000E+00 0.00000000E+00

9 3-1.06525202E-01 3.95983122E-01 5.83730692E-02 0.00000000E+00 3.86486078E-02

9 4 1.06525202E-01-3.95983122E-01 5.83730692E-02 0.00000000E+00 3.86486078E-02

9 5-1.06525202E-01 3.95983122E-01 5.83730692E-02 0.00000000E+00-3.86486078E-02

9 6 1.06525202E-01-3.95983122E-01 5.83730692E-02 0.00000000E+00-3.86486078E-02

10 1 0.00000000E+00 0.00000000E+00 2.28643279E-01 0.00000000E+00 0.00000000E+00

10 2 0.00000000E+00 0.00000000E+00-2.28643279E-01 0.00000000E+00 0.00000000E+00

10 3-1.10366502E-01 4.13786173E-01 6.00930401E-02 0.00000000E+00 3.12660899E-02

10 4-1.10366502E-01 4.13786173E-01-6.00930401E-02 0.00000000E+00-3.12660899E-02

10 5 1.10366502E-01-4.13786173E-01-6.00930401E-02 0.00000000E+00 3.12660899E-02

10 6 1.10366502E-01-4.13786173E-01 6.00930401E-02 0.00000000E+00-3.12660899E-02

11 1-8.83433592E-02 3.77169614E-01 0.00000000E+00 0.00000000E+00-3.11648180E-01

11 2-8.83433592E-02 3.77169614E-01 0.00000000E+00 0.00000000E+00 3.11648180E-01

11 3 7.86801459E-02-3.46622673E-01 1.66187473E-02 0.00000000E+00 8.23935824E-02

11 4 7.86801459E-02-3.46622673E-01-1.66187473E-02 0.00000000E+00-8.23935824E-02

11 5 7.86801459E-02-3.46622673E-01 1.66187473E-02 0.00000000E+00-8.23935824E-02

11 6 7.86801459E-02-3.46622673E-01-1.66187473E-02 0.00000000E+00 8.23935824E-02

12 1-1.06313979E-01 4.77853455E-01 0.00000000E+00 0.00000000E+00 8.06232708E-02

12 2 1.06313979E-01-4.77853455E-01 0.00000000E+00 0.00000000E+00 8.06232708E-02

12 3-8.87781047E-02 4.30695043E-01-1.94527597E-01 0.00000000E+00-5.75403023E-02

12 4 8.87781047E-02-4.30695043E-01-1.94527597E-01 0.00000000E+00-5.75403023E-02

12 5 8.87781047E-02-4.30695043E-01 1.94527597E-01 0.00000000E+00-5.75403023E-02

12 6-8.87781047E-02 4.30695043E-01 1.94527597E-01 0.00000000E+00-5.75403023E-02

13 1-4.71022741E-02 2.13256451E-01 0.00000000E+00 0.00000000E+00 3.68017376E-01

13 2-4.71022741E-02 2.13256451E-01 0.00000000E+00 0.00000000E+00-3.68017376E-01

13 3 5.71565292E-02-2.92219738E-01 2.51210964E-01 0.00000000E+00-1.11623377E-01

13 4 5.71565292E-02-2.92219738E-01-2.51210964E-01 0.00000000E+00 1.11623377E-01

13 5 5.71565292E-02-2.92219738E-01 2.51210964E-01 0.00000000E+00 1.11623377E-01

13 6 5.71565292E-02-2.92219738E-01-2.51210964E-01 0.00000000E+00-1.11623377E-01

14 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.08280525E-01 0.00000000E+00

14 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.08280525E-01 0.00000000E+00

14 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.53365150E-01 0.00000000E+00

14 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.53365150E-01 0.00000000E+00

14 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.53365150E-01 0.00000000E+00

14 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.53365150E-01 0.00000000E+00

15 1 0.00000000E+00 0.00000000E+00 3.84897387E-01 0.00000000E+00 0.00000000E+00

15 2 0.00000000E+00 0.00000000E+00 3.84897387E-01 0.00000000E+00 0.00000000E+00

15 3-6.13672858E-02 3.28052784E-01-1.89936629E-01 0.00000000E+00-2.19092729E-01

15 4 6.13672858E-02-3.28052784E-01-1.89936629E-01 0.00000000E+00-2.19092729E-01

15 5-6.13672858E-02 3.28052784E-01-1.89936629E-01 0.00000000E+00 2.19092729E-01

15 6 6.13672858E-02-3.28052784E-01-1.89936629E-01 0.00000000E+00 2.19092729E-01

16 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.94046586E-01 0.00000000E+00

16 2 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.94046586E-01 0.00000000E+00

16 3 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.02547264E-01 0.00000000E+00

16 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.02547264E-01 0.00000000E+00

16 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.02547264E-01 0.00000000E+00

16 6 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.02547264E-01 0.00000000E+00

17 1 0.00000000E+00 0.00000000E+00 3.98820497E-01 0.00000000E+00 0.00000000E+00

17 2 0.00000000E+00 0.00000000E+00-3.98820497E-01 0.00000000E+00 0.00000000E+00

17 3 5.47321009E-02-3.00949244E-01 2.33781474E-01 0.00000000E+00 2.05028494E-01

17 4 5.47321009E-02-3.00949244E-01-2.33781474E-01 0.00000000E+00-2.05028494E-01

17 5-5.47321009E-02 3.00949244E-01-2.33781474E-01 0.00000000E+00 2.05028494E-01

17 6-5.47321009E-02 3.00949244E-01 2.33781474E-01 0.00000000E+00-2.05028494E-01

18 1 3.95087535E-02-1.94751062E-01 0.00000000E+00 0.00000000E+00 2.95434369E-01

18 2-3.95087535E-02 1.94751062E-01 0.00000000E+00 0.00000000E+00 2.95434369E-01

18 3-1.72465411E-04 4.86868242E-03-1.58127056E-01 0.00000000E+00 4.01992956E-01

18 4 1.72465411E-04-4.86868242E-03-1.58127056E-01 0.00000000E+00 4.01992956E-01

18 5 1.72465411E-04-4.86868242E-03 1.58127056E-01 0.00000000E+00 4.01992956E-01

18 6-1.72465411E-04 4.86868242E-03 1.58127056E-01 0.00000000E+00 4.01992956E-01

19 1 0.00000000E+00 0.00000000E+00 7.47907052E-02 0.00000000E+00 0.00000000E+00

19 2 0.00000000E+00 0.00000000E+00 7.47907052E-02 0.00000000E+00 0.00000000E+00

19 3-6.89149187E-03 4.20190820E-02-3.19835773E-01 0.00000000E+00 3.82602637E-01

19 4 6.89149187E-03-4.20190820E-02-3.19835773E-01 0.00000000E+00 3.82602637E-01

19 5-6.89149187E-03 4.20190820E-02-3.19835773E-01 0.00000000E+00-3.82602637E-01

19 6 6.89149187E-03-4.20190820E-02-3.19835773E-01 0.00000000E+00-3.82602637E-01

20 1 0.00000000E+00 0.00000000E+00-4.15043050E-02 0.00000000E+00 0.00000000E+00

20 2 0.00000000E+00 0.00000000E+00 4.15043050E-02 0.00000000E+00 0.00000000E+00

20 3-5.85006444E-03 3.18275667E-02-2.96937129E-01 0.00000000E+00 4.09651383E-01

20 4-5.85006444E-03 3.18275667E-02 2.96937129E-01 0.00000000E+00-4.09651383E-01

20 5 5.85006444E-03-3.18275667E-02 2.96937129E-01 0.00000000E+00 4.09651383E-01

20 6 5.85006444E-03-3.18275667E-02-2.96937129E-01 0.00000000E+00-4.09651383E-01

21 1 1.23656446E-02-8.18127110E-02 0.00000000E+00 0.00000000E+00 2.81833505E-01

21 2 1.23656446E-02-8.18127110E-02 0.00000000E+00 0.00000000E+00-2.81833505E-01

21 3 7.12758982E-03-4.26512438E-02-1.48165825E-02 0.00000000E+00 4.78733391E-01

21 4 7.12758982E-03-4.26512438E-02 1.48165825E-02 0.00000000E+00-4.78733391E-01

21 5 7.12758982E-03-4.26512438E-02-1.48165825E-02 0.00000000E+00-4.78733391E-01

21 6 7.12758982E-03-4.26512438E-02 1.48165825E-02 0.00000000E+00 4.78733391E-01

22 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00

22 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00

22 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.01104009E-01 0.00000000E+00

22 4 0.00000000E+00 0.00000000E+00 0.00000000E+00-5.01104009E-01 0.00000000E+00

22 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.01104009E-01 0.00000000E+00

22 6 0.00000000E+00 0.00000000E+00 0.00000000E+00-5.01104009E-01 0.00000000E+00

23 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00

23 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00

23 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.02109562E-01 0.00000000E+00

23 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.02109562E-01 0.00000000E+00

23 5 0.00000000E+00 0.00000000E+00 0.00000000E+00-5.02109562E-01 0.00000000E+00

23 6 0.00000000E+00 0.00000000E+00 0.00000000E+00-5.02109562E-01 0.00000000E+00

24 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.75719002E-01 0.00000000E+00

24 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.75719002E-01 0.00000000E+00

24 3 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.44777154E-01 0.00000000E+00

24 4 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.44777154E-01 0.00000000E+00

24 5 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.44777154E-01 0.00000000E+00

24 6 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.44777154E-01 0.00000000E+00

25 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.80763612E-01 0.00000000E+00

25 2 0.00000000E+00 0.00000000E+00 0.00000000E+00-5.80763612E-01 0.00000000E+00

25 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.14395661E-01 0.00000000E+00

25 4 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.14395661E-01 0.00000000E+00

25 5 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.14395661E-01 0.00000000E+00

25 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.14395661E-01 0.00000000E+00

26 1 1.02785923E-01-6.14458283E-01 0.00000000E+00 0.00000000E+00 6.42101355E-01

26 2-1.02785923E-01 6.14458283E-01 0.00000000E+00 0.00000000E+00 6.42101355E-01

26 3 1.25633522E-02-6.56605852E-02-1.11688278E-01 0.00000000E+00-3.09948320E-01

26 4-1.25633522E-02 6.56605852E-02-1.11688278E-01 0.00000000E+00-3.09948320E-01

26 5-1.25633522E-02 6.56605852E-02 1.11688278E-01 0.00000000E+00-3.09948320E-01

26 6 1.25633522E-02-6.56605852E-02 1.11688278E-01 0.00000000E+00-3.09948320E-01

27 1-9.73936375E-02 6.61375760E-01 0.00000000E+00 0.00000000E+00 4.38997078E-01

27 2-9.73936375E-02 6.61375760E-01 0.00000000E+00 0.00000000E+00-4.38997078E-01

27 3 4.26387075E-02-2.87093497E-01-5.07957868E-01 0.00000000E+00-9.89034795E-02

27 4 4.26387075E-02-2.87093497E-01 5.07957868E-01 0.00000000E+00 9.89034795E-02

27 5 4.26387075E-02-2.87093497E-01-5.07957868E-01 0.00000000E+00 9.89034795E-02

27 6 4.26387075E-02-2.87093497E-01 5.07957868E-01 0.00000000E+00-9.89034795E-02

28 1-7.95371826E-02 5.44244300E-01 0.00000000E+00 0.00000000E+00 5.63316330E-01

28 2 7.95371826E-02-5.44244300E-01 0.00000000E+00 0.00000000E+00 5.63316330E-01

28 3-4.11558930E-02 2.78980475E-01 4.95943902E-01 0.00000000E+00 6.70492677E-02

28 4 4.11558930E-02-2.78980475E-01 4.95943902E-01 0.00000000E+00 6.70492677E-02

28 5 4.11558930E-02-2.78980475E-01-4.95943902E-01 0.00000000E+00 6.70492677E-02

28 6-4.11558930E-02 2.78980475E-01-4.95943902E-01 0.00000000E+00 6.70492677E-02

29 1 0.00000000E+00 0.00000000E+00 7.61946057E-01 0.00000000E+00 0.00000000E+00

29 2 0.00000000E+00 0.00000000E+00 7.61946057E-01 0.00000000E+00 0.00000000E+00

29 3-4.46643890E-02 3.28618415E-01 4.15264164E-01 0.00000000E+00 2.85771863E-01

29 4 4.46643890E-02-3.28618415E-01 4.15264164E-01 0.00000000E+00 2.85771863E-01

29 5-4.46643890E-02 3.28618415E-01 4.15264164E-01 0.00000000E+00-2.85771863E-01

29 6 4.46643890E-02-3.28618415E-01 4.15264164E-01 0.00000000E+00-2.85771863E-01

30 1 0.00000000E+00 0.00000000E+00 8.53762416E-01 0.00000000E+00 0.00000000E+00

30 2 0.00000000E+00 0.00000000E+00-8.53762416E-01 0.00000000E+00 0.00000000E+00

30 3 4.51680801E-02-3.44267144E-01-4.17838527E-01 0.00000000E+00-2.64592155E-01

30 4 4.51680801E-02-3.44267144E-01 4.17838527E-01 0.00000000E+00 2.64592155E-01

30 5-4.51680801E-02 3.44267144E-01 4.17838527E-01 0.00000000E+00-2.64592155E-01

30 6-4.51680801E-02 3.44267144E-01-4.17838527E-01 0.00000000E+00 2.64592155E-01

$END

POPULATION ANALYSIS

N1 6.76993 0.23007 6.71414 0.28586

O3 8.11503 -0.11503 8.14293 -0.14293

MOMENTS AT POINT 1 X,Y,Z= 0.000000 0.000000 0.000000

DIPOLE 0.000000 0.000000 0.000000

$GRAD

E= -406.4086481916 GMAX= 0.0000615 GRMS= 0.0000215

N1 7. 0.0000000000E+00 0.0000000000E+00 -6.1468868438E-05

N1 7. 0.0000000000E+00 0.0000000000E+00 6.1468868438E-05

O3 8. -7.5527563403E-07 0.0000000000E+00 -1.3728549706E-05

O3 8. 7.5527563403E-07 0.0000000000E+00 1.3728549706E-05

O3 8. -7.5527563403E-07 0.0000000000E+00 1.3728549706E-05

O3 8. 7.5527563403E-07 0.0000000000E+00 -1.3728549706E-05

$END

CAUTION, APPROXIMATE HESSIAN!

$HESS

ENERGY IS -406.4086481916 E(NUC) IS 233.8094293291

1 1 3.33403333E-01-1.44384420E-32 7.50486363E-17-4.65149258E-32-3.45466507E-32

1 2-7.50486363E-17 7.50411233E-17-2.01389557E-32-2.97996707E-17-7.50411233E-17

1 3-1.87767444E-32 2.97996707E-17 7.50411233E-17 1.92906484E-32 2.97996707E-17

1 4-7.50411233E-17-1.81365643E-32-2.97996707E-17

2 1-1.44384420E-32 3.33403333E-01 2.57028701E-17-7.87999413E-33-2.55043413E-33

2 2-2.57028701E-17 1.59644990E-17 1.81296506E-32-1.44958700E-17-1.59644990E-17

2 3 8.49814882E-33 1.44958700E-17 1.59644990E-17 7.40347224E-33 1.44958700E-17

2 4-1.59644990E-17-5.75200800E-33-1.44958700E-17

3 1 7.50486363E-17 2.57028701E-17 4.28427416E-01 2.09740804E-17 1.85293701E-17

3 2-9.50240828E-02 9.24152258E-02 3.42443088E-17 6.84069662E-02-9.24152258E-02

3 3 3.11689756E-17-6.84069662E-02 9.24152258E-02-6.72052253E-17-6.84069662E-02

3 4-9.24152258E-02 4.84063102E-17 6.84069662E-02

4 1-4.65149258E-32-7.87999413E-33 2.09740804E-17 3.33403333E-01 1.16114996E-32

4 2-2.09740804E-17 2.56666283E-17-3.53757221E-33 3.96531827E-18-2.56666283E-17

4 3 9.82394170E-33-3.96531827E-18 2.56666283E-17-5.54026696E-32-3.96531827E-18

4 4-2.56666283E-17 2.27092965E-32 3.96531827E-18

5 1-3.45466507E-32-2.55043413E-33 1.85293701E-17 1.16114996E-32 3.33403333E-01

5 2-1.85293701E-17 6.84285216E-19-2.91498910E-32-6.23650059E-17-6.84285216E-19

5 3-3.40498626E-32 6.23650059E-17 6.84285216E-19 4.46598406E-32 6.23650059E-17

5 4-6.84285216E-19-2.82774798E-32-6.23650059E-17

6 1-7.50486363E-17-2.57028701E-17-9.50240828E-02-2.09740804E-17-1.85293701E-17

6 2 4.28427416E-01-9.24152258E-02-3.42443088E-17-6.84069662E-02 9.24152258E-02

6 3-3.11689756E-17 6.84069662E-02-9.24152258E-02 6.72052253E-17 6.84069662E-02

6 4 9.24152258E-02-4.84063102E-17-6.84069662E-02

7 1 7.50411233E-17 1.59644990E-17 9.24152258E-02 2.56666283E-17 6.84285216E-19

7 2-9.24152258E-02 4.46415180E-01 4.86596310E-17 6.32057955E-02-1.13001846E-01

7 3 3.59486114E-17-6.32057955E-02 1.13001846E-01-7.17302812E-17-6.32057955E-02

7 4-1.13001846E-01 3.09815748E-17 6.32057955E-02

8 1-2.01389557E-32 1.81296506E-32 3.42443088E-17-3.53757221E-33-2.91498910E-32

8 2-3.42443088E-17 4.86596310E-17 3.33413333E-01 5.46592544E-18-4.86596310E-17

8 3-3.36314610E-32-5.46592544E-18 4.86596310E-17 1.67373188E-32-5.46592544E-18

8 4-4.86596310E-17-1.75475682E-32 5.46592544E-18

9 1-2.97996707E-17-1.44958700E-17 6.84069662E-02 3.96531827E-18-6.23650059E-17

9 2-6.84069662E-02 6.32057955E-02 5.46592544E-18 3.03245847E-01-6.32057955E-02

9 3-9.49948351E-18 3.01674865E-02 6.32057955E-02 1.70100858E-17 3.01674865E-02

9 4-6.32057955E-02-2.31087734E-17-3.01674865E-02

10 1-7.50411233E-17-1.59644990E-17-9.24152258E-02-2.56666283E-17-6.84285216E-19

10 2 9.24152258E-02-1.13001846E-01-4.86596310E-17-6.32057955E-02 4.46415180E-01

10 3-3.59486114E-17 6.32057955E-02-1.13001846E-01 7.17302812E-17 6.32057955E-02

10 4 1.13001846E-01-3.09815748E-17-6.32057955E-02

11 1-1.87767444E-32 8.49814882E-33 3.11689756E-17 9.82394170E-33-3.40498626E-32

11 2-3.11689756E-17 3.59486114E-17-3.36314610E-32-9.49948351E-18-3.59486114E-17

11 3 3.33413333E-01 9.49948351E-18 3.59486114E-17 2.84038018E-32 9.49948351E-18

11 4-3.59486114E-17-1.85551972E-32-9.49948351E-18

12 1 2.97996707E-17 1.44958700E-17-6.84069662E-02-3.96531827E-18 6.23650059E-17

12 2 6.84069662E-02-6.32057955E-02-5.46592544E-18 3.01674865E-02 6.32057955E-02

12 3 9.49948351E-18 3.03245847E-01-6.32057955E-02-1.70100858E-17-3.01674865E-02

12 4 6.32057955E-02 2.31087734E-17 3.01674865E-02

13 1 7.50411233E-17 1.59644990E-17 9.24152258E-02 2.56666283E-17 6.84285216E-19

13 2-9.24152258E-02 1.13001846E-01 4.86596310E-17 6.32057955E-02-1.13001846E-01

13 3 3.59486114E-17-6.32057955E-02 4.46415180E-01-7.17302812E-17-6.32057955E-02

13 4-1.13001846E-01 3.09815748E-17 6.32057955E-02

14 1 1.92906484E-32 7.40347224E-33-6.72052253E-17-5.54026696E-32 4.46598406E-32

14 2 6.72052253E-17-7.17302812E-17 1.67373188E-32 1.70100858E-17 7.17302812E-17

14 3 2.84038018E-32-1.70100858E-17-7.17302812E-17 3.33413333E-01-1.70100858E-17

14 4 7.17302812E-17 2.84609496E-32 1.70100858E-17

15 1 2.97996707E-17 1.44958700E-17-6.84069662E-02-3.96531827E-18 6.23650059E-17

15 2 6.84069662E-02-6.32057955E-02-5.46592544E-18 3.01674865E-02 6.32057955E-02

15 3 9.49948351E-18-3.01674865E-02-6.32057955E-02-1.70100858E-17 3.03245847E-01

15 4 6.32057955E-02 2.31087734E-17 3.01674865E-02

16 1-7.50411233E-17-1.59644990E-17-9.24152258E-02-2.56666283E-17-6.84285216E-19

16 2 9.24152258E-02-1.13001846E-01-4.86596310E-17-6.32057955E-02 1.13001846E-01

16 3-3.59486114E-17 6.32057955E-02-1.13001846E-01 7.17302812E-17 6.32057955E-02

16 4 4.46415180E-01-3.09815748E-17-6.32057955E-02

17 1-1.81365643E-32-5.75200800E-33 4.84063102E-17 2.27092965E-32-2.82774798E-32

17 2-4.84063102E-17 3.09815748E-17-1.75475682E-32-2.31087734E-17-3.09815748E-17

17 3-1.85551972E-32 2.31087734E-17 3.09815748E-17 2.84609496E-32 2.31087734E-17

17 4-3.09815748E-17 3.33413333E-01-2.31087734E-17

18 1-2.97996707E-17-1.44958700E-17 6.84069662E-02 3.96531827E-18-6.23650059E-17

18 2-6.84069662E-02 6.32057955E-02 5.46592544E-18-3.01674865E-02-6.32057955E-02

18 3-9.49948351E-18 3.01674865E-02 6.32057955E-02 1.70100858E-17 3.01674865E-02

18 4-6.32057955E-02-2.31087734E-17 3.03245847E-01

$END

$VIB

IVIB= 0 IATOM= 0 ICOORD= 0 E= -406.4086481916

0.000000000E+00 0.000000000E+00-6.146886844E-05 0.000000000E+00 0.000000000E+00

6.146886844E-05-7.552756340E-07 0.000000000E+00-1.372854971E-05 7.552756340E-07

0.000000000E+00 1.372854971E-05-7.552756340E-07 0.000000000E+00 1.372854971E-05

7.552756340E-07 0.000000000E+00-1.372854971E-05

3.612066735E-14 3.486312253E-16 1.806033367E-14

$END