Ck08
Modelowanie molekularne metodami chemii kwantowej Dr hab. Artur Michalak Zakład Chemii Teoretycznej Wydział Chemii UJ
Wykład 3
http://www.chemia.uj.edu.pl/~michalak/mmod2007/
• Podstawowe idee i metody chemii kwantowej:
Funkcja falowa, gęstość elektronowa; równanie Schrodingera; Teoria Funkcjonałów Gęstości (DFT); przyblienie Borna-Oppenheimera, zasada wariacyjna w mechanice kwantowej i w DFT, przyblienie jednoelektronowe; metoda HF; korelacja elektronowa; metody korelacyjne oparte na funkcji falowej; metoda Kohna-Shama
• Dane do obliczeń kwantowo-chemicznych; GAMESS: Geometria czasteczki; macierz Z; bazy funkcyjne w obliczeniach ab initio ; input/output programu GAMESS • Struktura geometryczna układów molekularnych: Optymalizacja geometrii; optymalizacja z wiazami; analiza konformacyjna; problem minimum globalnego • Struktura elektronowa układów molekularnych: Orbitale molekularne, orbitale KS; wiazanie chemiczne; gęstość rónicowa; orbitale zlokalizowane; analiza populacyjna; analiza rzędów wiązań • Analiza wibracyjna; Wielkości termodynamiczne; Reaktywność chemiczna: Analiza wibracyjna; wielkosci termodynamiczne; modelowanie reakcji chemicznych; optymalizacja geometrii stanu przejściowego, IRC; indeksy reaktywności chemicznej, molekularny potencjał elektrostatyczny, funkcja Fukui’ego i teoria orbitali granicznych; jedno- i dwu-reagentowe indeksy reaktywności • Inne zagadnienia: Metody hybrydowe QM/MM; modelowanie wielkich układów; efety rozpuszczalnika; modelowanie w katalizie homo- i heterogenicznej; oddziaływania międzycząsteczkowe, i. in.
Program Program GAMESS GAMESS Plik Plik zz danymi danymi // wynikami wynikami (input/output) (input/output)
Program Program GAMESS GAMESS „General Atomic and Molecular Electronic Structure System” 1. RHF, UHF, ROHF, GVB, MCSCF. 2. Calculates CI or MP2 corrections to the energy of these SCF functions. 3. Calculates semi-empirical MNDO, AM1, or PM3 RHF, UHF, or ROHF wavefunctions. 4. Calculates analytic energy gradients for all SCF wavefunctions, plus closed shell MP2 or CI. 5. Optimizes molecular geometries using the energy gradient, in terms of Cartesian or internal coords. 6. Searches for potential energy surface saddle points.
Program Program GAMESS GAMESS „General Atomic and Molecular Electronic Structure System” 7. Computes the energy hessian, and thus normal modes, vibrational frequencies, and IR intensities. The Raman intensities are an optional follow on job. 8. Obtains anharmonic vibrational frequencies and intensities (fundamentals or overtones). 9. Traces the intrinsic reaction path from a saddle point to reactants or products. 10. Traces gradient extremal curves, which may lead from one stationary point such as a minimum to another, which might be a saddle point. 11. Follows the dynamic reaction coordinate, a classical mechanics trajectory on the potential energy surface.
Program Program GAMESS GAMESS „General Atomic and Molecular Electronic Structure System” 12. Computes radiative transition probabilities. 13. Evaluates spin-orbit coupled wavefunctions. 14. Applies finite electric fields, extracting the molecule's linear polarizability, and first and second order hyperpolarizabilities. 15. Evaluates analytic frequency dependent non-linear optical polarizability properties, for RHF functions. 16. Obtains localized orbitals by the Foster-Boys, Edmiston-Ruedenberg, or Pipek-Mezey methods, with optional SCF or MP2 energy analysis of the LMOs.
Program Program GAMESS GAMESS „General Atomic and Molecular Electronic Structure System” 17. Calculates the following molecular properties: a. dipole, quadrupole, and octupole moments b. electrostatic potential c. electric field and electric field gradients d. electron density and spin density e. Mulliken and Lowdin population analysis f. virial theorem and energy components g. Stone's distributed multipole analysis
Program Program GAMESS GAMESS „General Atomic and Molecular Electronic Structure System” 18. Models solvent effects by a. effective fragment potentials (EFP) b. polarizable continuum model (PCM) c. conductor-like screening model (COSMO) d. self-consistent reaction field (SCRF)
Program Program GAMESS GAMESS Przykładowy input – obliczenia RHF – optymalizacja geometrii CH2 ! EXAM01. ! $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0 $END $SYSTEM TIMLIM=2 MEMORY=100000 $END $STATPT OPTTOL=1.0E-5 $END $BASIS GBASIS=STO NGAUSS=2 $END $GUESS GUESS=HUCKEL $END $DATA Methylene...1-A-1 state...RHF/STO-2G Cnv 2 C H H
1 rCH 1 rCH
rCH=1.09 aHCH=110.0 $END
2 aHCH
Program Program GAMESS GAMESS Przykładowy input – obliczenia UHF – CH2 ! EXAM02. $CONTRL SCFTYP=UHF MULT=3 RUNTYP=GRADIENT LOCAL=BOYS $END $SYSTEM TIMLIM=1 MEMORY=100000 $END $BASIS GBASIS=STO NGAUSS=2 $END $GUESS GUESS=HUCKEL $END $DATA Methylene...3-B-1 state...UHF/STO-2G Cnv 2 Carbon Hydrogen $END
6.0 1.0
0.0
0.82884
0.7079
Program Program GAMESS GAMESS –– przykładowy przykładowy input input $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0 $END $SYSTEM TIMLIM=2 MEMORY=100000 $END $STATPT OPTTOL=1.0E-5 $END $BASIS GBASIS=STO NGAUSS=2 $END $GUESS GUESS=HUCKEL $END $DATA Methylene...1-A-1 state...RHF/STO-2G Cnv 2 C H H
1 rCH 1 rCH
2 aHCH
rCH=1.09 aHCH=110.0 $END
Program Program GAMESS GAMESS –– przykładowy przykładowy input input $CONTRL $CONTRL SCFTYP=RHF SCFTYP=RHF RUNTYP=OPTIMIZE RUNTYP=OPTIMIZE COORD=ZMT COORD=ZMT NZVAR=0 NZVAR=0 $END $END $SYSTEM $SYSTEM TIMLIM=2 TIMLIM=2 MEMORY=100000 MEMORY=100000 $END $END $STATPT $STATPT OPTTOL=1.0E-5 OPTTOL=1.0E-5 $END $END $BASIS NGAUSS=2 $nazwa_grupy_słów_kluczowych $BASIS GBASIS=STO GBASIS=STO NGAUSS=2 $END $END $nazwa_grupy_słów_kluczowych $GUESS $GUESS GUESS=HUCKEL GUESS=HUCKEL $END $END $DATA słowo_kluczowe $DATA słowo_kluczowe==wartość wartość Methylene...1-A-1 Methylene...1-A-1 state...RHF/STO-2G state...RHF/STO-2G Cnv ............................................ Cnv 22 ............................................ CC $END $END HH 11 rCH rCH HH 11 rCH rCH 22 aHCH aHCH rCH=1.09 rCH=1.09 aHCH=110.0 aHCH=110.0 $END $END
Input Input programu programu GAMESS GAMESS -- grupa grupa $CONTRL $CONTRL slowo kluczowe: SCFTYP =
{wybór metody/funkcji falowej}
= RHF (domyślnie) = UHF = ROHF = GVB = MCSCF
Input Input programu programu GAMESS GAMESS -- grupa grupa $CONTRL $CONTRL slowo kluczowe: RUNTYP =
{rodzaj obliczeń}
= ENERGY (domyślnie) – obliczenia 1SCF dla zadanej geometrii = GRADIENT = HESSIAN = OPTIMIZE
- 1SCF + gradienty - 1SCF + grad. + 2 pochodne (w tym: analiza wibracyjna) - optymalizacja geometrii [ wymagana grupa $STATPT]
= SADPOINT
- optymalizacja TS
Input Input programu programu GAMESS GAMESS -- grupa grupa $CONTRL $CONTRL slowo kluczowe: RUNTYP =
{rodzaj obliczeń}
= ENERGY (domyślnie) – obliczenia 1SCF dla zadanej geometrii = GRADIENT = HESSIAN = OPTIMIZE
- 1SCF + gradienty - 1SCF + grad. + 2 pochodne (w tym: analiza wibracyjna) - optymalizacja geometrii [ wymagana grupa $STATPT]
= SADPOINT
- optymalizacja TS
Input Input programu programu GAMESS GAMESS -- grupa grupa $CONTRL $CONTRL slowo kluczowe: RUNTYP =
{rodzaj obliczeń}
= ENERGY (domyślnie) – obliczenia 1SCF dla zadanej geometrii = GRADIENT = HESSIAN = OPTIMIZE
- 1SCF + gradienty - 1SCF + grad. + 2 pochodne (w tym: analiza wibracyjna) - optymalizacja geometrii [ wymagana grupa $STATPT]
= SADPOINT
- optymalizacja TS
Input Input programu programu GAMESS GAMESS -- grupa grupa $CONTRL $CONTRL slowo kluczowe: RUNTYP =
{rodzaj obliczeń}
= ENERGY (domyślnie) – obliczenia 1SCF dla zadanej geometrii = GRADIENT = HESSIAN = OPTIMIZE
- 1SCF + gradienty - 1SCF + grad. + 2 pochodne (w tym: analiza wibracyjna) - optymalizacja geometrii [ wymagana grupa $STATPT]
= SADPOINT
- optymalizacja TS
Input Input programu programu GAMESS GAMESS -- grupa grupa $CONTRL $CONTRL slowo kluczowe: RUNTYP =
{rodzaj obliczeń}
= ENERGY (domyślnie) – obliczenia 1SCF dla zadanej geometrii = GRADIENT = HESSIAN = OPTIMIZE
- 1SCF + gradienty - 1SCF + grad. + 2 pochodne (w tym: analiza wibracyjna) - optymalizacja geometrii [ wymagana grupa $STATPT]
= SADPOINT
- optymalizacja TS
Input Input programu programu GAMESS GAMESS -- grupa grupa $CONTRL $CONTRL slowo kluczowe: EXETYP =
{rodzaj obliczeń}
= RUN (domyślnie) = CHECK = DEBUG
Input Input programu programu GAMESS GAMESS -- grupa grupa $CONTRL $CONTRL slowo kluczowe: EXETYP =
{rodzaj obliczeń}
= RUN (domyślnie) = CHECK = DEBUG
Input Input programu programu GAMESS GAMESS -- grupa grupa $CONTRL $CONTRL slowo kluczowe: EXETYP =
{rodzaj obliczeń}
= RUN (domyślnie) = CHECK = DEBUG
Input Input programu programu GAMESS GAMESS -- grupa grupa $CONTRL $CONTRL slowo kluczowe: MAXIT = wartość (max. liczba iteracji SCF ; dom. 30) ICHARG = wartość (ładunek cząsteczki) MULT = wartość (multipletowość, 1 – singlet, 2 – dublet, itd..)
Input Input programu programu GAMESS GAMESS -- grupa grupa $CONTRL $CONTRL slowo kluczowe: MAXIT = wartość (max. liczba iteracji SCF ; dom. 30) ICHARG = wartość (ładunek cząsteczki) MULT = wartość (multipletowość, 1 – singlet, 2 – dublet, itd..)
Input Input programu programu GAMESS GAMESS -- grupa grupa $CONTRL $CONTRL slowo kluczowe: MAXIT = wartość (max. liczba iteracji SCF ; dom. 30) ICHARG = wartość (ładunek cząsteczki) MULT = wartość (multipletowość, 1 – singlet, 2 – dublet, itd..)
Input Input programu programu GAMESS GAMESS -- grupa grupa $CONTRL $CONTRL slowo kluczowe: MAXIT = wartość (max. liczba iteracji SCF ; dom. 30) ICHARG = wartość (ładunek cząsteczki) MULT = wartość (multipletowość, 1 – singlet, 2 – dublet, itd..)
Input Input programu programu GAMESS GAMESS -- grupa grupa $CONTRL $CONTRL slowo kluczowe: MAXIT = wartość (max. liczba iteracji SCF ; dom. 30) ICHARG = wartość (ładunek cząsteczki) MULT = wartość (multipletowość, 1 – singlet, 2 – dublet, itd..) COORDS = CART = ZMT = ZMTMPC = UNIQUE
(domyślnie)
Input Input programu programu GAMESS GAMESS -- grupa grupa $DATA $DATA (specyfikacja (specyfikacja molekuły) molekuły) 1 linia – tytuł (dowolny tekst) 2 linia – grupa punktowa symetrii (np.. C1) 3 linia pusta (jeśli symetria inna niż C1 !) kolejne linie – specyfikują atomy
Input Input programu programu GAMESS GAMESS -- grupa grupa $DATA $DATA (specyfikacja (specyfikacja molekuły) molekuły) 1 linia – tytuł (dowolny tekst) 2 linia – grupa punktowa symetrii (np.. C1) 3 linia pusta (jeśli symetria inna niż C1 !) kolejne linie – specyfikują atomy
Input Input programu programu GAMESS GAMESS -- grupa grupa $DATA $DATA (specyfikacja (specyfikacja molekuły) molekuły) 1 linia – tytuł (dowolny tekst) 2 linia – grupa punktowa symetrii (np.. C1) 3 linia pusta (jeśli symetria inna niż C1 !) kolejne linie – specyfikują atomy
Input Input programu programu GAMESS GAMESS -- grupa grupa $DATA $DATA (specyfikacja (specyfikacja molekuły) molekuły) 1 linia – tytuł (dowolny tekst) 2 linia – grupa punktowa symetrii (np.. C1) 3 linia pusta (jeśli symetria inna niż C1 !) kolejne linie – specyfikują atomy
Input Input programu programu GAMESS GAMESS -- grupa grupa $DATA $DATA (specyfikacja (specyfikacja molekuły) molekuły) 1 linia – tytuł (dowolny tekst) 2 linia – grupa punktowa symetrii (np.. C1) 3 linia pusta (jeśli symetria inna niż C1 !) kolejne linie – specyfikują atomy
Input Input programu programu GAMESS GAMESS -- grupa grupa $DATA $DATA (specyfikacja (specyfikacja molekuły) molekuły) 1 linia – tytuł (dowolny tekst) 2 linia – grupa punktowa symetrii (np.. C1) 3 linia pusta (jeśli symetria inna niż C1 !) kolejne linie – specyfikują atomy ZALEŻNIE OD wartości COORDS COORDS = UNIQUE, CART : NAZWA, LAD_JADRA, X, Y, Z (np.. H 1 0.0 0.0 0.0 C 6 1.1 0.0 0.0 )
Input Input programu programu GAMESS GAMESS -- grupa grupa $DATA $DATA (specyfikacja (specyfikacja molekuły) molekuły) 1 linia – tytuł (dowolny tekst) 2 linia – grupa punktowa symetrii (np.. C1) 3 linia pusta (jeśli symetria inna niż C1 !) kolejne linie – specyfikują atomy ZALEŻNIE OD wartości COORDS COORDS = ZMT : ATOM I
odl. J kąt K kąt torsyjny
np. (H 1 1.1 2 125.0 3 180.0 ) Dla atomów 1-3 podajemy tylko potrzebne dane!
Input Input programu programu GAMESS GAMESS -- grupa grupa $DATA $DATA (specyfikacja (specyfikacja molekuły) molekuły) 1 linia – tytuł (dowolny tekst) 2 linia – grupa punktowa symetrii (np.. C1) 3 linia pusta (jeśli symetria inna niż C1 !) kolejne linie – specyfikują atomy ZALEŻNIE OD wartości COORDS COORDS = ZMTMPC : ATOM odl. I kąt J
kąt torsyjny K
np. (H 1.1 1 125.0 2 180.0 3
1
1 1 1)
Dla atomów 1-3 podajemy tylko potrzebne dane!
1 1
Program Program GAMESS GAMESS –– przykładowy przykładowy input input $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0 $END $SYSTEM TIMLIM=2 MEMORY=100000 $END $STATPT OPTTOL=1.0E-5 $END $BASIS GBASIS=STO NGAUSS=2 $END $GUESS GUESS=HUCKEL $END $DATA Methylene...1-A-1 state...RHF/STO-2G Cnv 2 C H H
1 rCH 1 rCH
2 aHCH
rCH=1.09 aHCH=110.0 $END
Program Program GAMESS GAMESS –– przykładowy przykładowy input input $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0 $END $SYSTEM TIMLIM=2 MEMORY=100000 $END $STATPT OPTTOL=1.0E-5 $END Grupa $STATPT $BASIS GBASIS=STO NGAUSS=2 $END $GUESS GUESS=HUCKEL $END steruje $DATA optymalizacją Methylene...1-A-1 state...RHF/STO-2G geometrii Cnv 2 C H H
1 rCH 1 rCH
2 aHCH
rCH=1.09 aHCH=110.0 $END
Program Program GAMESS GAMESS –– przykładowy przykładowy input input $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0 $END $SYSTEM TIMLIM=2 MEMORY=100000 $END $STATPT OPTTOL=1.0E-5 $END Grupa $STATPT $BASIS GBASIS=STO NGAUSS=2 $END $GUESS GUESS=HUCKEL $END steruje $DATA optymalizacją Methylene...1-A-1 state...RHF/STO-2G geometrii Cnv 2 C H H
1 rCH 1 rCH
2 aHCH
rCH=1.09 aHCH=110.0 $END
Slowo kluczowe NSTEP = wartość ilość cykli optymalizacji (Dom. 20)
Program Program GAMESS GAMESS –– przykładowy przykładowy input input $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0 $END $SYSTEM TIMLIM=2 MEMORY=100000 $END $STATPT OPTTOL=1.0E-5 $END Grupa $GUESS $BASIS GBASIS=STO NGAUSS=2 $END $GUESS GUESS=HUCKEL $END specyfikuje $DATA orbitale startowe Methylene...1-A-1 state...RHF/STO-2G Cnv 2 C H H
1 rCH 1 rCH
2 aHCH
rCH=1.09 aHCH=110.0 $END
Program Program GAMESS GAMESS –– przykładowy przykładowy input input $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0 $END $SYSTEM TIMLIM=2 MEMORY=100000 $END $STATPT OPTTOL=1.0E-5 $END Grupa $BASIS $BASIS GBASIS=STO NGAUSS=2 $END $GUESS GUESS=HUCKEL $END specyfikuje $DATA bazę funkcyjną Methylene...1-A-1 state...RHF/STO-2G Cnv 2 C H H
1 rCH 1 rCH
2 aHCH
rCH=1.09 aHCH=110.0 $END
Input Input programu programu GAMESS GAMESS -- grupa grupa $BASIS $BASIS slowo kluczowe: GBASIS =
{nazwa bazy funkcyjnej}
= STO
STO-nG
= N21
n-21G
= N31
n-31G
= N311
n-311G
NGAUSS = wartość np. 3
dla STO3G oraz dla 3-21G
Input Input programu programu GAMESS GAMESS -- grupa grupa $BASIS $BASIS slowo kluczowe: GBASIS =
{nazwa bazy funkcyjnej}
= MINI = MIDI = TZV = DZV = HW
Input Input programu programu GAMESS GAMESS -- grupa grupa $BASIS $BASIS Funkcje polaryzacyjne: slowo kluczowe: NDFUNC = wartosc {funkcje polaryzacyjne typu d} NFFUNC = wartosc {funkcje polaryzacyjne typu f} NPFUNC = wartosc {funkcje polaryzacyjne typu p}
Input Input programu programu GAMESS GAMESS -- grupa grupa $BASIS $BASIS Funkcje polaryzacyjne: slowo kluczowe: NDFUNC = 1 oznacza 1 zestaw funkcji d (a nie pojedynczą funkcję)
6-31G specyfikujemy poprzez: $BASIS GBASIS=N31 NGAUSS=6 $END 6-31G* specyfikujemy poprzez: $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1
$END
Input Input programu programu GAMESS GAMESS -- grupa grupa $BASIS $BASIS Funkcje polaryzacyjne: slowo kluczowe: NDFUNC = wartosc {funkcje polaryzacyjne typu d} NFFUNC = wartosc {funkcje polaryzacyjne typu f} NPFUNC = wartosc {funkcje polaryzacyjne typu p} Funkcje dyfuzyjne: slowo kluczowe: DIFFSP = .TRUE. DIFFS
= .TRUE.
Program Program GAMESS GAMESS –– przykładowy przykładowy input input $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0 $END $SYSTEM TIMLIM=2 MEMORY=100000 $END $STATPT OPTTOL=1.0E-5 $END $BASIS GBASIS=STO NGAUSS=2 $END $GUESS GUESS=HUCKEL $END $DATA Methylene...1-A-1 state...RHF/STO-2G Cnv 2 C H H
1 rCH 1 rCH
2 aHCH
rCH=1.09 aHCH=110.0 $END
Input Input programu programu GAMESS GAMESS -- grupa grupa $BASIS $BASIS slowo kluczowe: GBASIS =
{nazwa bazy funkcyjnej}
= MNDO = AM1 = PM3 Wybór metody półempirycznej MNDO, AM1, PM3, także za pomocą słowa GBASIS (w przypadku metod półempirycznych stosowane są bazy minimalne Slaterowskie)
Program Program GAMESS GAMESS –– przykładowy przykładowy input input $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0 $END $SYSTEM TIMLIM=2 MEMORY=100000 $END $STATPT OPTTOL=1.0E-5 $END Grupa Grupa$SCF $SCF $BASIS GBASIS=STO NGAUSS=2 $END --parametry $SCF DIRSCF=.TRUE. $END parametrysterujące sterująceSCF SCF $GUESS GUESS=HUCKEL $END $DATA Methylene...1-A-1 state...RHF/STO-2G sł. sł.Kluczowe: Kluczowe: Cnv 2 C H H
1 rCH 1 rCH
DIRSCF=.TRUE. DIRSCF=.TRUE. -całki -całkiliczone liczonewwkażdej każdejiteracji iteracji 2 aHCH
rCH=1.09 aHCH=110.0 $END
(a(anie nieprzechowywane przechowywanena nadysku) dysku)
Program Program GAMESS GAMESS rungms2000 rungms2000 plik_inp plik_inp>>nazwa_outputu nazwa_outputu np. np. rungms2000 rungms2000woda> woda>woda.out woda.out pliki plikitymczasowe tymczasowetworzone tworzonesąsąwwkartotece kartotece /scr/id_uzytkownika /scr/id_uzytkownika Np. Np. /scr/michalak /scr/michalak przed przedprzystąpieniem przystąpieniemdo doobliczeń obliczeńnależy należyutworzyć utworzyćtaką takąkartotekę kartotekę Np. Np. ‘mkdir ‘mkdir /scr/michalak’ /scr/michalak’ Do Doedycji edycjiinputu/outputu inputu/outputumożna możnaużyć użyćdowolnego dowolnegoedytora edytoraascii ascii Np. Np.vi, vi,nedit, nedit,itp. itp.
Program Program GAMESS GAMESS –– przykładowy przykładowy input input $CONTRL $CONTRL SCFTYP=RHF SCFTYP=RHF RUNTYP=OPTIMIZE RUNTYP=OPTIMIZE COORD=ZMT COORD=ZMT ICHARG=0 ICHARG=0 MULT=1 MULT=1 $END $END $SYSTEM $SYSTEM TIMLIM=90 TIMLIM=90 MEMORY=1000000 MEMORY=1000000 $END $END $STATPT OPTTOL=1.0E-3 NSTEP=100 $END $STATPT OPTTOL=1.0E-3 NSTEP=100 $END $BASIS $BASIS GBASIS=STO GBASIS=STO NGAUSS=3 NGAUSS=3 $END $END $SCF DIRSCF=.TRUE. $END $SCF DIRSCF=.TRUE. $END $GUESS $GUESS GUESS=HUCKEL GUESS=HUCKEL $END $END $DATA $DATA h2o h2o C1 C1 HH OO 11 1.0 1.0 HH 22 1.0 1.0 11 105.0 105.0 $END $END
http://www.chemia.uj.edu.pl/~michalak/mmod2006/ http://www.chemia.uj.edu.pl/~michalak/mmod2006/
Program Program GAMESS GAMESS –– przykładowy przykładowy output output --------- GAMESS GAMESS execution execution script script --------This job is running on host cerebron.ch.uj.edu.pl This job is running on host cerebron.ch.uj.edu.pl at at Mon Mon Oct Oct 20 20 14:39:50 14:39:50 GMT GMT 2003 2003 Available scratch disk space (Kbyte units) at beginning of the job is Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1k-blocks Used Filesystem 1k-blocks Used Available Available Use% Use% Mounted Mounted on on /dev/sdb1 17639752 2793212 13950492 17% /scr /dev/sdb1 17639752 2793212 13950492 17% /scr Initiating Initiating 11 compute compute processes processes for for job job h2o h2o Executable gamess.01.x will be run from Executable gamess.01.x will be run from directory directory /root/tran/gamess /root/tran/gamess Working scratch directory on each host will be /scr/michalak Working scratch directory on each host will be /scr/michalak Running Running gamess.01.x gamess.01.x on on cerebron.ch.uj.edu.pl cerebron.ch.uj.edu.pl as as compute compute process process 00 Running gamess.01.x on cerebron.ch.uj.edu.pl as data server Running gamess.01.x on cerebron.ch.uj.edu.pl as data server 11 Process initiation completed. Process initiation completed. ****************************************************** ****************************************************** ** GAMESS ** GAMESS VERSION VERSION == 33 JUL JUL 2003 2003 (R2) (R2) ** FROM ** FROM IOWA IOWA STATE STATE UNIVERSITY UNIVERSITY ** M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, ** * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * ** K.A.NGUYEN, S.J.SU, T.L.WINDUS, * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * ** TOGETHER ** TOGETHER WITH WITH M.DUPUIS, M.DUPUIS, J.A.MONTGOMERY J.A.MONTGOMERY * J.COMPUT.CHEM. 14, 1347-1363(1993) * * J.COMPUT.CHEM. 14, 1347-1363(1993) * ******************* PC-UNIX VERSION ****************** ******************* PC-UNIX VERSION ****************** SINCE SINCE 1993, 1993, STUDENTS STUDENTS AND AND POSTDOCS POSTDOCS WORKING WORKING AT AT IOWA IOWA STATE STATE UNIVERSITY UNIVERSITY AND AND ALSO ALSO IN IN THEIR THEIR VARIOUS VARIOUS JOBS JOBS AFTER AFTER LEAVING LEAVING ISU ISU HAVE HAVE MADE MADE IMPORTANT IMPORTANT CONTRIBUTIONS TO THE CODE: CONTRIBUTIONS TO THE CODE: CHRISTINE CHRISTINE AIKENS, AIKENS, ROB ROB BELL, BELL, PRADIPTA PRADIPTA BANDYOPADHYAY, BANDYOPADHYAY, BRETT BRETT BODE, BODE, GALINA CHABAN, WEI CHEN, CHEOL CHOI, PAUL DAY, DMITRI FEDOROV, GALINA CHABAN, WEI CHEN, CHEOL CHOI, PAUL DAY, DMITRI FEDOROV, GRAHAM GRAHAM FLETCHER, FLETCHER, MARK MARK FREITAG, FREITAG, KURT KURT GLAESEMANN, GLAESEMANN, GRANT GRANT MERRILL, MERRILL, MIKE MIKE PAK, PAK, JIM JIM SHOEMAKER, SHOEMAKER, TETSUYA TETSUYA TAKETSUGU, TAKETSUGU, SIMON SIMON WEBB WEBB
Program Program GAMESS GAMESS –– przykładowy przykładowy output output EXECUTION EXECUTION OF OF GAMESS GAMESS BEGUN BEGUN Mon Mon Oct Oct 20 20 14:39:50 14:39:50 2003 2003 ECHO ECHO OF OF THE THE FIRST FIRST FEW FEW INPUT INPUT CARDS CARDS -INPUT INPUT CARD> CARD> $CONTRL $CONTRL SCFTYP=RHF SCFTYP=RHF RUNTYP=OPTIMIZE RUNTYP=OPTIMIZE COORD=ZMT COORD=ZMT ICHARG=0 ICHARG=0 MULT=1 MULT=1 $END $END INPUT CARD> $SYSTEM TIMLIM=90 MEMORY=1000000 $END INPUT CARD> $SYSTEM TIMLIM=90 MEMORY=1000000 $END INPUT NSTEP=100 $END $END INPUT CARD> CARD> $STATPT $STATPT OPTTOL=1.0E-3 OPTTOL=1.0E-3 NSTEP=100 INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END INPUT INPUT CARD> CARD> $SCF $SCF DIRSCF=.TRUE. DIRSCF=.TRUE. $END $END INPUT CARD> $GUESS GUESS=HUCKEL INPUT CARD> $GUESS GUESS=HUCKEL $END $END INPUT CARD> $DATA INPUT CARD> $DATA INPUT INPUT CARD>h2o2 CARD>h2o2 INPUT CARD>C1 INPUT CARD>C1 INPUT INPUT CARD>H CARD>H INPUT CARD>O INPUT CARD>O 11 1.0 1.0 INPUT CARD>H 2 1.0 INPUT CARD>H 2 1.0 11 105.0 105.0 INPUT CARD> $END INPUT CARD> $END INPUT INPUT CARD> CARD>
‘echo’ inputu
Wartości parametrów grupy BASIS
..... ..... DONE DONE SETTING SETTING UP UP THE THE RUN RUN ..... ..... 1000000 WORDS OF MEMORY AVAILABLE 1000000 WORDS OF MEMORY AVAILABLE BASIS BASIS OPTIONS OPTIONS ------------------------GBASIS=STO GBASIS=STO NDFUNC= 00 NDFUNC= NPFUNC= 00 NPFUNC=
IGAUSS= IGAUSS= NFFUNC= NFFUNC= DIFFS= DIFFS=
33 00 FF
POLAR=NONE POLAR=NONE DIFFSP= DIFFSP=
FF
Program Program GAMESS GAMESS –– przykładowy przykładowy output output RUN TITLE RUN TITLE ----------------h2o2 h2o2
Informacje nt. geometrii i symetrii
THE POINT GROUP OF THE MOLECULE IS C1 THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 THE ORDER OF THE PRINCIPAL AXIS IS 0
Macierz Z
YOUR FULLY SUBSTITUTED Z-MATRIX IS YOUR FULLY SUBSTITUTED Z-MATRIX IS H H O 1 1.0000000 O 1 1.0000000 H 2 1.0000000 1 105.0000 H 2 1.0000000 1 105.0000
Momenty bezwładności
THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 0.663 IYY= 1.269 IZZ= 1.932 IXX= 0.663 IYY= 1.269 IZZ= 1.932 ATOM ATOM H H O O H H
ATOMIC ATOMIC CHARGE CHARGE 1.0 1.0 8.0 8.0 1.0 1.0
COORDINATES (BOHR) COORDINATES (BOHR) Y Y 1.0216462557 1.0216462557 -0.1287460370 -0.1287460370 1.0216462557 1.0216462557
X X -1.4992204246 -1.4992204246 0.0000000000 0.0000000000 1.4992204246 1.4992204246
1 H 1 H 2 O 2 O 3 H 3 H
0.0000000 0.0000000 1.0000000 * 1.0000000 * 1.5867067 * 1.5867067 *
* ... LESS THAN 3.000 * ... LESS THAN 3.000
O O 1.0000000 * 1.0000000 * 0.0000000 0.0000000 1.0000000 * 1.0000000 *
Z Z 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
Odległości międzyatomowe
INTERNUCLEAR DISTANCES (ANGS.) INTERNUCLEAR DISTANCES (ANGS.) ----------------------------------------------------------H H
Współrzędne kartezjańskie
H H 1.5867067 * 1.5867067 * 1.0000000 * 1.0000000 * 0.0000000 0.0000000
Program Program GAMESS GAMESS –– przykładowy przykładowy output output ATOMIC BASIS SET ATOMIC BASIS SET ------------------------------THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE SHELL TYPE PRIMITIVE
EXPONENT EXPONENT
Informacje nt. baz funkcyjnych
CONTRACTION COEFFICIENTS CONTRACTION COEFFICIENTS
H H 1 1 1 1 1 1
S S S S S S
1 1 2 2 3 3
3.4252509 3.4252509 0.6239137 0.6239137 0.1688554 0.1688554
0.154328967295 0.154328967295 0.535328142282 0.535328142282 0.444634542185 0.444634542185
2 2 2 2 2 2
S S S S S S
4 4 5 5 6 6
130.7093214 130.7093214 23.8088661 23.8088661 6.4436083 6.4436083
0.154328967295 0.154328967295 0.535328142282 0.535328142282 0.444634542185 0.444634542185
3 3 3 3 3 3
L L L L L L
7 7 8 8 9 9
5.0331513 5.0331513 1.1695961 1.1695961 0.3803890 0.3803890
-0.099967229187 -0.099967229187 0.399512826089 0.399512826089 0.700115468880 0.700115468880
4 4 4 4 4 4
S S S S S S
10 10 11 11 12 12
3.4252509 3.4252509 0.6239137 0.6239137 0.1688554 0.1688554
0.154328967295 0.154328967295 0.535328142282 0.535328142282 0.444634542185 0.444634542185
O O
H H
0.155916274999 0.155916274999 0.607683718598 0.607683718598 0.391957393099 0.391957393099
Program Program GAMESS GAMESS –– przykładowy przykładowy output output TOTAL == 44 TOTAL NUMBER NUMBER OF OF BASIS BASIS SET SET SHELLS SHELLS NUMBER 77 NUMBER OF OF CARTESIAN CARTESIAN GAUSSIAN GAUSSIAN BASIS BASIS FUNCTIONS FUNCTIONS == NUMBER NUMBER OF OF ELECTRONS ELECTRONS 10 l. funkcji bazy == 10 CHARGE OF MOLECULE = 00 CHARGE OF MOLECULE = SPIN == 11 SPIN MULTIPLICITY MULTIPLICITY NUMBER == 55 NUMBER OF OF OCCUPIED OCCUPIED ORBITALS ORBITALS (ALPHA) (ALPHA) NUMBER == 55 NUMBER OF OF OCCUPIED OCCUPIED ORBITALS ORBITALS (BETA (BETA )) TOTAL == 33 TOTAL NUMBER NUMBER OF OF ATOMS ATOMS THE 8.8003426502 THE NUCLEAR NUCLEAR REPULSION REPULSION ENERGY ENERGY IS IS 8.8003426502 $CONTRL $CONTRL OPTIONS OPTIONS ----------------------------SCFTYP=RHF RUNTYP=OPTIMIZE SCFTYP=RHF RUNTYP=OPTIMIZE MPLEVL= 0 CITYP MPLEVL= 0 CITYP =NONE =NONE MULT = 1 ICHARG= 00 MULT = 1 ICHARG= ECP RELWFN=NONE ECP =NONE =NONE RELWFN=NONE ISPHER= -1 NOSYM 00 ISPHER= -1 NOSYM == PLTORB= FF MOLPLT= FF PLTORB= MOLPLT= NPRINT= 77 IREST 00 NPRINT= IREST == NORMF 00 NORMP 00 NORMF == NORMP == INTTYP=POPLE QMTTOL= INTTYP=POPLE QMTTOL= 1.0E-06 1.0E-06
Informacje nt. badanej cząsteczki
Wartości parametrów grupy CONTRL
EXETYP=RUN EXETYP=RUN CCTYP CCTYP =NONE =NONE NZVAR = 00 NZVAR = LOCAL LOCAL =NONE =NONE MAXIT = 30 MAXIT = 30 AIMPAC= FF AIMPAC= GEOM GEOM =INPUT =INPUT ITOL = 20 ITOL = 20
COORD COORD =ZMT =ZMT UNITS UNITS =ANGS =ANGS FRIEND= FRIEND= ICUT ICUT ==
99
Program Program GAMESS GAMESS –– przykładowy przykładowy output output TOTAL == 44 TOTAL NUMBER NUMBER OF OF BASIS BASIS SET SET SHELLS SHELLS NUMBER 77 NUMBER OF OF CARTESIAN CARTESIAN GAUSSIAN GAUSSIAN BASIS BASIS FUNCTIONS FUNCTIONS == NUMBER == 10 NUMBER OF OF ELECTRONS ELECTRONS 10 CHARGE OF MOLECULE = 00 CHARGE OF MOLECULE = l. elektronów SPIN == 11 SPIN MULTIPLICITY MULTIPLICITY NUMBER == 55 NUMBER OF OF OCCUPIED OCCUPIED ORBITALS ORBITALS (ALPHA) (ALPHA) NUMBER == 55 NUMBER OF OF OCCUPIED OCCUPIED ORBITALS ORBITALS (BETA (BETA )) TOTAL == 33 TOTAL NUMBER NUMBER OF OF ATOMS ATOMS THE 8.8003426502 THE NUCLEAR NUCLEAR REPULSION REPULSION ENERGY ENERGY IS IS 8.8003426502 $CONTRL $CONTRL OPTIONS OPTIONS ----------------------------SCFTYP=RHF RUNTYP=OPTIMIZE SCFTYP=RHF RUNTYP=OPTIMIZE MPLEVL= 0 CITYP MPLEVL= 0 CITYP =NONE =NONE MULT = 1 ICHARG= 00 MULT = 1 ICHARG= ECP RELWFN=NONE ECP =NONE =NONE RELWFN=NONE ISPHER= -1 NOSYM 00 ISPHER= -1 NOSYM == PLTORB= FF MOLPLT= FF PLTORB= MOLPLT= NPRINT= 77 IREST 00 NPRINT= IREST == NORMF 00 NORMP 00 NORMF == NORMP == INTTYP=POPLE QMTTOL= INTTYP=POPLE QMTTOL= 1.0E-06 1.0E-06
Informacje nt. badanej cząsteczki
Wartości parametrów grupy CONTRL
EXETYP=RUN EXETYP=RUN CCTYP CCTYP =NONE =NONE NZVAR = 00 NZVAR = LOCAL LOCAL =NONE =NONE MAXIT = 30 MAXIT = 30 AIMPAC= FF AIMPAC= GEOM GEOM =INPUT =INPUT ITOL = 20 ITOL = 20
COORD COORD =ZMT =ZMT UNITS UNITS =ANGS =ANGS FRIEND= FRIEND= ICUT ICUT ==
99
Program Program GAMESS GAMESS –– przykładowy przykładowy output output TOTAL == 44 TOTAL NUMBER NUMBER OF OF BASIS BASIS SET SET SHELLS SHELLS NUMBER 77 NUMBER OF OF CARTESIAN CARTESIAN GAUSSIAN GAUSSIAN BASIS BASIS FUNCTIONS FUNCTIONS == NUMBER == 10 NUMBER OF OF ELECTRONS ELECTRONS 10 CHARGE OF MOLECULE = 00 CHARGE OF MOLECULE = ładunek cząsteczki SPIN == 11 SPIN MULTIPLICITY MULTIPLICITY NUMBER == 55 NUMBER OF OF OCCUPIED OCCUPIED ORBITALS ORBITALS (ALPHA) (ALPHA) NUMBER == 55 NUMBER OF OF OCCUPIED OCCUPIED ORBITALS ORBITALS (BETA (BETA )) TOTAL == 33 TOTAL NUMBER NUMBER OF OF ATOMS ATOMS THE 8.8003426502 THE NUCLEAR NUCLEAR REPULSION REPULSION ENERGY ENERGY IS IS 8.8003426502 $CONTRL $CONTRL OPTIONS OPTIONS ----------------------------SCFTYP=RHF RUNTYP=OPTIMIZE SCFTYP=RHF RUNTYP=OPTIMIZE MPLEVL= 0 CITYP MPLEVL= 0 CITYP =NONE =NONE MULT = 1 ICHARG= 00 MULT = 1 ICHARG= ECP RELWFN=NONE ECP =NONE =NONE RELWFN=NONE ISPHER= -1 NOSYM 00 ISPHER= -1 NOSYM == PLTORB= FF MOLPLT= FF PLTORB= MOLPLT= NPRINT= 77 IREST 00 NPRINT= IREST == NORMF 00 NORMP 00 NORMF == NORMP == INTTYP=POPLE QMTTOL= INTTYP=POPLE QMTTOL= 1.0E-06 1.0E-06
Informacje nt. badanej cząsteczki
Wartości parametrów grupy CONTRL
EXETYP=RUN EXETYP=RUN CCTYP CCTYP =NONE =NONE NZVAR = 00 NZVAR = LOCAL LOCAL =NONE =NONE MAXIT = 30 MAXIT = 30 AIMPAC= FF AIMPAC= GEOM GEOM =INPUT =INPUT ITOL = 20 ITOL = 20
COORD COORD =ZMT =ZMT UNITS UNITS =ANGS =ANGS FRIEND= FRIEND= ICUT ICUT ==
99
Program Program GAMESS GAMESS –– przykładowy przykładowy output output TOTAL == 44 TOTAL NUMBER NUMBER OF OF BASIS BASIS SET SET SHELLS SHELLS NUMBER 77 NUMBER OF OF CARTESIAN CARTESIAN GAUSSIAN GAUSSIAN BASIS BASIS FUNCTIONS FUNCTIONS == NUMBER == 10 NUMBER OF OF ELECTRONS ELECTRONS 10 multipletowość CHARGE OF MOLECULE = 00 CHARGE OF MOLECULE = SPIN == 11 SPIN MULTIPLICITY MULTIPLICITY NUMBER == 55 NUMBER OF OF OCCUPIED OCCUPIED ORBITALS ORBITALS (ALPHA) (ALPHA) NUMBER == 55 NUMBER OF OF OCCUPIED OCCUPIED ORBITALS ORBITALS (BETA (BETA )) TOTAL == 33 TOTAL NUMBER NUMBER OF OF ATOMS ATOMS THE 8.8003426502 THE NUCLEAR NUCLEAR REPULSION REPULSION ENERGY ENERGY IS IS 8.8003426502 $CONTRL $CONTRL OPTIONS OPTIONS ----------------------------SCFTYP=RHF RUNTYP=OPTIMIZE SCFTYP=RHF RUNTYP=OPTIMIZE MPLEVL= 0 CITYP MPLEVL= 0 CITYP =NONE =NONE MULT = 1 ICHARG= 00 MULT = 1 ICHARG= ECP RELWFN=NONE ECP =NONE =NONE RELWFN=NONE ISPHER= -1 NOSYM 00 ISPHER= -1 NOSYM == PLTORB= FF MOLPLT= FF PLTORB= MOLPLT= NPRINT= 77 IREST 00 NPRINT= IREST == NORMF 00 NORMP 00 NORMF == NORMP == INTTYP=POPLE QMTTOL= INTTYP=POPLE QMTTOL= 1.0E-06 1.0E-06
Informacje nt. badanej cząsteczki
Wartości parametrów grupy CONTRL
EXETYP=RUN EXETYP=RUN CCTYP CCTYP =NONE =NONE NZVAR = 00 NZVAR = LOCAL LOCAL =NONE =NONE MAXIT = 30 MAXIT = 30 AIMPAC= FF AIMPAC= GEOM GEOM =INPUT =INPUT ITOL = 20 ITOL = 20
COORD COORD =ZMT =ZMT UNITS UNITS =ANGS =ANGS FRIEND= FRIEND= ICUT ICUT ==
99
Program Program GAMESS GAMESS –– przykładowy przykładowy output output TOTAL == 44 TOTAL NUMBER NUMBER OF OF BASIS BASIS SET SET SHELLS SHELLS NUMBER 77 NUMBER OF OF CARTESIAN CARTESIAN GAUSSIAN GAUSSIAN BASIS BASIS FUNCTIONS FUNCTIONS == NUMBER == 10 NUMBER OF OF ELECTRONS ELECTRONS 10 CHARGE OF MOLECULE = 00 CHARGE OF MOLECULE = liczba zajętych orbitali == SPIN 11 SPIN MULTIPLICITY MULTIPLICITY NUMBER == 55 NUMBER OF OF OCCUPIED OCCUPIED ORBITALS ORBITALS (ALPHA) (ALPHA) NUMBER == 55 NUMBER OF OF OCCUPIED OCCUPIED ORBITALS ORBITALS (BETA (BETA )) TOTAL == 33 TOTAL NUMBER NUMBER OF OF ATOMS ATOMS THE 8.8003426502 THE NUCLEAR NUCLEAR REPULSION REPULSION ENERGY ENERGY IS IS 8.8003426502 $CONTRL $CONTRL OPTIONS OPTIONS ----------------------------SCFTYP=RHF RUNTYP=OPTIMIZE SCFTYP=RHF RUNTYP=OPTIMIZE MPLEVL= 0 CITYP MPLEVL= 0 CITYP =NONE =NONE MULT = 1 ICHARG= 00 MULT = 1 ICHARG= ECP RELWFN=NONE ECP =NONE =NONE RELWFN=NONE ISPHER= -1 NOSYM 00 ISPHER= -1 NOSYM == PLTORB= FF MOLPLT= FF PLTORB= MOLPLT= NPRINT= 77 IREST 00 NPRINT= IREST == NORMF 00 NORMP 00 NORMF == NORMP == INTTYP=POPLE QMTTOL= INTTYP=POPLE QMTTOL= 1.0E-06 1.0E-06
Informacje nt. badanej cząsteczki
Wartości parametrów grupy CONTRL
EXETYP=RUN EXETYP=RUN CCTYP CCTYP =NONE =NONE NZVAR = 00 NZVAR = LOCAL LOCAL =NONE =NONE MAXIT = 30 MAXIT = 30 AIMPAC= FF AIMPAC= GEOM GEOM =INPUT =INPUT ITOL = 20 ITOL = 20
COORD COORD =ZMT =ZMT UNITS UNITS =ANGS =ANGS FRIEND= FRIEND= ICUT ICUT ==
99
Program Program GAMESS GAMESS –– przykładowy przykładowy output output TOTAL == 44 TOTAL NUMBER NUMBER OF OF BASIS BASIS SET SET SHELLS SHELLS NUMBER 77 NUMBER OF OF CARTESIAN CARTESIAN GAUSSIAN GAUSSIAN BASIS BASIS FUNCTIONS FUNCTIONS == NUMBER == 10 NUMBER OF OF ELECTRONS ELECTRONS 10 CHARGE OF MOLECULE = 00 CHARGE OF MOLECULE = SPIN == 11 SPIN MULTIPLICITY MULTIPLICITY NUMBER == 55 NUMBER OF OF OCCUPIED OCCUPIED ORBITALS ORBITALS (ALPHA) (ALPHA) liczba atomów NUMBER == 55 NUMBER OF OF OCCUPIED OCCUPIED ORBITALS ORBITALS (BETA (BETA )) TOTAL == 33 TOTAL NUMBER NUMBER OF OF ATOMS ATOMS THE 8.8003426502 THE NUCLEAR NUCLEAR REPULSION REPULSION ENERGY ENERGY IS IS 8.8003426502 $CONTRL $CONTRL OPTIONS OPTIONS ----------------------------SCFTYP=RHF RUNTYP=OPTIMIZE SCFTYP=RHF RUNTYP=OPTIMIZE MPLEVL= 0 CITYP MPLEVL= 0 CITYP =NONE =NONE MULT = 1 ICHARG= 00 MULT = 1 ICHARG= ECP RELWFN=NONE ECP =NONE =NONE RELWFN=NONE ISPHER= -1 NOSYM 00 ISPHER= -1 NOSYM == PLTORB= FF MOLPLT= FF PLTORB= MOLPLT= NPRINT= 77 IREST 00 NPRINT= IREST == NORMF 00 NORMP 00 NORMF == NORMP == INTTYP=POPLE QMTTOL= INTTYP=POPLE QMTTOL= 1.0E-06 1.0E-06
Informacje nt. badanej cząsteczki
Wartości parametrów grupy CONTRL
EXETYP=RUN EXETYP=RUN CCTYP CCTYP =NONE =NONE NZVAR = 00 NZVAR = LOCAL LOCAL =NONE =NONE MAXIT = 30 MAXIT = 30 AIMPAC= FF AIMPAC= GEOM GEOM =INPUT =INPUT ITOL = 20 ITOL = 20
COORD COORD =ZMT =ZMT UNITS UNITS =ANGS =ANGS FRIEND= FRIEND= ICUT ICUT ==
99
Program Program GAMESS GAMESS –– przykładowy przykładowy output output TOTAL == 44 TOTAL NUMBER NUMBER OF OF BASIS BASIS SET SET SHELLS SHELLS NUMBER 77 NUMBER OF OF CARTESIAN CARTESIAN GAUSSIAN GAUSSIAN BASIS BASIS FUNCTIONS FUNCTIONS == NUMBER == 10 NUMBER OF OF ELECTRONS ELECTRONS 10 CHARGE OF MOLECULE = 00 CHARGE OF MOLECULE = SPIN == 11 SPIN MULTIPLICITY MULTIPLICITY NUMBER == 55 NUMBER OF OF OCCUPIED OCCUPIED ORBITALS ORBITALS (ALPHA) (ALPHA) NUMBER (BETA )) == 55 NUMBER OF OF OCCUPIED OCCUPIED ORBITALS ORBITALS (BETAodpychania Energia jader TOTAL == 33 TOTAL NUMBER NUMBER OF OF ATOMS ATOMS THE 8.8003426502 THE NUCLEAR NUCLEAR REPULSION REPULSION ENERGY ENERGY IS IS 8.8003426502 $CONTRL $CONTRL OPTIONS OPTIONS ----------------------------SCFTYP=RHF RUNTYP=OPTIMIZE SCFTYP=RHF RUNTYP=OPTIMIZE MPLEVL= 0 CITYP MPLEVL= 0 CITYP =NONE =NONE MULT = 1 ICHARG= 00 MULT = 1 ICHARG= ECP RELWFN=NONE ECP =NONE =NONE RELWFN=NONE ISPHER= -1 NOSYM 00 ISPHER= -1 NOSYM == PLTORB= FF MOLPLT= FF PLTORB= MOLPLT= NPRINT= 77 IREST 00 NPRINT= IREST == NORMF 00 NORMP 00 NORMF == NORMP == INTTYP=POPLE QMTTOL= INTTYP=POPLE QMTTOL= 1.0E-06 1.0E-06
Informacje nt. badanej cząsteczki
Wartości parametrów grupy CONTRL
EXETYP=RUN EXETYP=RUN CCTYP CCTYP =NONE =NONE NZVAR = 00 NZVAR = LOCAL LOCAL =NONE =NONE MAXIT = 30 MAXIT = 30 AIMPAC= FF AIMPAC= GEOM GEOM =INPUT =INPUT ITOL = 20 ITOL = 20
COORD COORD =ZMT =ZMT UNITS UNITS =ANGS =ANGS FRIEND= FRIEND= ICUT ICUT ==
99
Program Program GAMESS GAMESS –– przykładowy przykładowy output output $SYSTEM $SYSTEM OPTIONS OPTIONS ----------------------------REPLICATED 1000000 REPLICATED MEMORY= MEMORY= 1000000 WORDS WORDS (ON (ON EVERY EVERY NODE). NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 00 WORDS/PROCESSOR. MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 5400.0 SECONDS. TIMLIM= 5400.0 SECONDS. COREFL=F KDIAG= COREFL=F KDIAG= 00
Wartości parametrów grup SYSTEM i PROPERTIES
------------------------------PROPERTIES PROPERTIES INPUT INPUT ------------------------------MOMENTS MOMENTS IEMOM 11 IEMOM == WHERE WHERE =COMASS =COMASS OUTPUT=BOTH OUTPUT=BOTH IEMINT= 00 IEMINT=
FIELD FIELD IEFLD 00 IEFLD == WHERE WHERE =NUCLEI =NUCLEI OUTPUT=BOTH OUTPUT=BOTH IEFINT= 00 IEFINT=
EXTRAPOLATION EXTRAPOLATION IN IN EFFECT EFFECT
POTENTIAL POTENTIAL IEPOT 00 IEPOT == WHERE WHERE =NUCLEI =NUCLEI OUTPUT=BOTH OUTPUT=BOTH
DENSITY DENSITY IEDEN 00 IEDEN == WHERE WHERE =NUCLEI =NUCLEI OUTPUT=BOTH OUTPUT=BOTH IEDINT= 00 IEDINT= MORB 00 MORB ==
Program Program GAMESS GAMESS –– przykładowy przykładowy output output ------------------------------------------------------------INTEGRAL INTEGRAL TRANSFORMATION TRANSFORMATION OPTIONS OPTIONS ------------------------------------------------------------NWORD 00 CUTOFF NWORD == CUTOFF == 1.0E-09 1.0E-09 MPTRAN 00 DIRTRF TT MPTRAN == DIRTRF == AOINTS =DUP AOINTS =DUP
Opcje dotyczace całek
------------------------------------------INTEGRAL INTEGRAL INPUT INPUT OPTIONS OPTIONS ------------------------------------------NOPK = 1 NORDER= 0 SCHWRZ= NOPK = 1 NORDER= 0 SCHWRZ= ----- ENCODED ENCODED ZZ MATRIX MATRIX ----COORD TYPE I J K COORD TYPE I J K LL 11 11 22 11 2 1 3 2 2 1 3 2 33 22 33 22 11
MM
T T
NN
THE THE DETERMINANT DETERMINANT OF OF THE THE GG MATRIX MATRIX IS IS 10**( 10**(
-1) -1)
----------------------------------------------------------------------------------THE THE POINT POINT GROUP GROUP IS IS C1 C1 ,, NAXIS= NAXIS= 0, 0, ORDER= ORDER= 11 ----------------------------------------------------------------------------------AA
DIMENSIONS DIMENSIONS OF OF THE THE SYMMETRY SYMMETRY SUBSPACES SUBSPACES ARE ARE == 77
..... ..... DONE DONE SETTING SETTING UP UP THE THE RUN RUN ..... ..... STEP 0.03 0.0 0.0 STEP CPU CPU TIME TIME == 0.03 TOTAL TOTAL CPU CPU TIME TIME == 0.0 (( 0.0 MIN) MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
Program Program GAMESS GAMESS –– przykładowy przykładowy output output --------------------------------------------------------STATIONARY STATIONARY POINT POINT LOCATION LOCATION RUN RUN ---------------------------------------------------------
Obliczenia optymalizacji geometrii – wartości patrametrów
OBTAINING OBTAINING INITIAL INITIAL HESSIAN, HESSIAN, HESS=GUESS HESS=GUESS DIAGONAL GUESS HESSIAN IN CARTESIAN DIAGONAL GUESS HESSIAN IN CARTESIAN COORDS COORDS IS IS H(I,I)= H(I,I)= 0.3333 0.3333 PARAMETERS PARAMETERS CONTROLLING CONTROLLING GEOMETRY GEOMETRY SEARCH SEARCH ARE ARE METHOD =QA UPHESS =BFGS METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ 00 NNEG = 0 NFRZ == NSTEP 100 IFOLOW 11 NSTEP == 100 IFOLOW == HESS RESTAR FF HESS =GUESS =GUESS RESTAR == IHREP 00 HSSEND FF IHREP == HSSEND == NPRT 00 NPUN 00 NPRT == NPUN == OPTTOL RMIN OPTTOL == 1.000E-03 1.000E-03 RMIN == 1.500E-03 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX PURIFY FF DXMAX == 3.000E-01 3.000E-01 PURIFY == MOVIE FF TRUPD TT MOVIE == TRUPD == TRMAX TRMIN TRMAX == 5.000E-01 5.000E-01 TRMIN == 5.000E-02 5.000E-02 ITBMAT = 5 STPT = FF ITBMAT = 5 STPT = STSTEP PROJCT= TT STSTEP == 1.000E-02 1.000E-02 PROJCT=
Optymalizacja geometrii Geometria startowa
SCF – rozkład gęstości
Gradienty
Przesunięcia atomów
Nowa geometria
Program Program GAMESS GAMESS –– przykładowy przykładowy output output 1NSERCH= 1NSERCH= 00 Współrzędne kartezjańskie 0 cykl optymalizacji geometrii (geometria z inputu) i wewnętrzne COORDINATES OF ALL ATOMS ARE (ANGS) COORDINATES OF ALL ATOMS ARE (ANGS) ATOM XX YY ZZ ATOM CHARGE CHARGE ----------------------------------------------------------------------------------------------------------------------HH 1.0 1.0 -0.7933533403 -0.7933533403 0.5406319553 0.5406319553 0.0000000000 0.0000000000 OO 8.0 8.0 0.0000000000 0.0000000000 -0.0681294737 -0.0681294737 0.0000000000 0.0000000000 HH 1.0 0.7933533403 0.5406319553 0.0000000000 1.0 0.7933533403 0.5406319553 0.0000000000 THE THE CURRENT CURRENT FULLY FULLY SUBSTITUTED SUBSTITUTED Z-MATRIX Z-MATRIX IS IS HH OO 11 1.0000000 1.0000000 HH 22 1.0000000 1.0000000 11 105.0000000 105.0000000
Program Program GAMESS GAMESS –– przykładowy przykładowy output output Informacja nt. całek jednoelektronowych i orbitali dla 0 cyklu opt. geom.
******************** ******************** 11 ELECTRON ELECTRON INTEGRALS INTEGRALS ******************** ******************** ...... ...... END END OF OF ONE-ELECTRON ONE-ELECTRON INTEGRALS INTEGRALS ...... ...... STEP CPU TIME = 0.01 TOTAL CPU TIME 0.0 0.0 STEP CPU TIME = 0.01 TOTAL CPU TIME == 0.0 (( 0.0 MIN) MIN) TOTAL 0.0 TOTAL WALL WALL CLOCK CLOCK TIME= TIME= 0.0 SECONDS, SECONDS, CPU CPU UTILIZATION UTILIZATION IS IS 100.00% 100.00% ------------------------GUESS OPTIONS GUESS OPTIONS ------------------------GUESS GUESS =HUCKEL =HUCKEL MIX = FF MIX = TOLZ TOLZ == 1.0E-08 1.0E-08 SYMDEN= FF SYMDEN=
NORB 00 NORB == PRTMO = FF PRTMO = TOLE TOLE == 1.0E-05 1.0E-05 PURIFY= FF PURIFY=
INITIAL INITIAL GUESS GUESS ORBITALS ORBITALS GENERATED GENERATED BY BY HUCKEL HUCKEL HUCKEL GUESS REQUIRES 2569 WORDS. HUCKEL GUESS REQUIRES 2569 WORDS.
NORDER= NORDER= PUNMO PUNMO ==
ROUTINE. ROUTINE.
SYMMETRIES SYMMETRIES FOR FOR INITIAL INITIAL GUESS GUESS ORBITALS ORBITALS FOLLOW. FOLLOW. BOTH BOTH SET(S). SET(S). 55 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A 3=A 4=A 5=A 6=A 7=A 2=A 3=A 4=A 5=A 6=A 7=A ...... END OF INITIAL ORBITAL SELECTION ...... ...... END OF INITIAL ORBITAL SELECTION ...... STEP 0.00 0.0 0.0 STEP CPU CPU TIME TIME == 0.00 TOTAL TOTAL CPU CPU TIME TIME == 0.0 (( 0.0 MIN) MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
00 FF
Program Program GAMESS GAMESS –– przykładowy przykładowy output output
--------------------------------------22 ELECTRON ELECTRON INTEGRALS INTEGRALS ---------------------------------------
Informacja nt. całek dwulektronowych dla 0 cyklu opt. geom.
DIRECT DIRECT SCF SCF METHOD METHOD SKIPS SKIPS INTEGRAL INTEGRAL STORAGE STORAGE ON ON DISK. DISK. DIRECT DIRECT TRANSFORMATION TRANSFORMATION SKIPS SKIPS AO AO INTEGRAL INTEGRAL STORAGE STORAGE ON ON DISK. DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... ...... END OF TWO-ELECTRON INTEGRALS ..... STEP 0.00 0.0 0.0 STEP CPU CPU TIME TIME == 0.00 TOTAL TOTAL CPU CPU TIME TIME == 0.0 (( 0.0 MIN) MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
Program Program GAMESS GAMESS –– przykładowy przykładowy output output
--------------------------------------------------RHF RHF SCF SCF CALCULATION CALCULATION ---------------------------------------------------
Informacja nt. parametrów rozpoczynanych obliczeń SCF dla wstępnej geometrii
NUCLEAR 8.8003426502 NUCLEAR ENERGY ENERGY == 8.8003426502 MAXIT NPUNCH= 22 MAXIT == 30 30 NPUNCH= EXTRAP=T DAMP=F SHIFT=F RSTRCT=F EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DIIS=F DEM=F DEM=F SOSCF=F SOSCF=F DENSITY DENSITY MATRIX MATRIX CONV= CONV= 2.00E-05 2.00E-05 MEMORY REQUIRED FOR RHF STEP= 15117 WORDS. MEMORY REQUIRED FOR RHF STEP= 15117 WORDS. DIRECT DIRECT SCF SCF CALCULATION, CALCULATION, SCHWRZ=T SCHWRZ=T SCHWARZ INEQUALITY OVERHEAD: SCHWARZ INEQUALITY OVERHEAD:
FDIFF=T FDIFF=T 28 28 INTEGRALS, INTEGRALS, T= T=
0.00 0.00
Program Program GAMESS GAMESS –– przykładowy przykładowy output output Informacja dotycząca kolejnych iteracji SCF dla 0 geometrii Energia ITER ITER EX EX DEM DEM 11 00 00 22 11 00 33 22 00 44 33 00 55 44 00 6 5 0 6 5 0 77 00 00 88 11 00 99 22 00 10 10 33 00
Zmiana mac. gęstości Zmiana energii
TOTAL TOTAL ENERGY ENERGY -74.796773179 -74.796773179 -74.949933433 -74.949933433 -74.962801350 -74.962801350 -74.964198775 -74.964198775 -74.964401115 -74.964401115 -74.964436594 -74.964436594 -74.964443388 -74.964443388 -74.964445064 -74.964445064 -74.964445065 -74.964445065 -74.964445065 -74.964445065
EE CHANGE CHANGE DENSITY DENSITY CHANGE CHANGE -74.796773179 0.583541875 -74.796773179 0.583541875 0.179571374 -0.153160253 0.179571374 -0.153160253 -0.012867917 0.059444772 -0.012867917 0.059444772 -0.001397425 -0.001397425 0.020412108 0.020412108 -0.000202340 0.007567631 -0.000202340 0.007567631 -0.000035479 0.002991213 -0.000035479 0.002991213 -0.000006793 -0.000006793 0.002392704 0.002392704 -0.000001677 0.000010704 -0.000001677 0.000010704 0.000000000 0.000000000 0.000005217 0.000005217 0.000000000 0.000002308 0.000000000 0.000002308
DIIS DIIS ERROR ERROR INTEGRALS INTEGRALS SKIPPED SKIPPED 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228
Program Program GAMESS GAMESS –– przykładowy przykładowy output output Informacja dotycząca kolejnych iteracji SCF dla 0 geometrii Energia ITER ITER EX EX DEM DEM 11 00 00 22 11 00 33 22 00 44 33 00 55 44 00 6 5 0 6 5 0 77 00 00 88 11 00 99 22 00 10 10 33 00
Zmiana mac. gęstości Zmiana energii
TOTAL TOTAL ENERGY ENERGY -74.796773179 -74.796773179 -74.949933433 -74.949933433 -74.962801350 -74.962801350 -74.964198775 -74.964198775 -74.964401115 -74.964401115 -74.964436594 -74.964436594 -74.964443388 -74.964443388 -74.964445064 -74.964445064 -74.964445065 -74.964445065 -74.964445065 -74.964445065
--------------------------------DENSITY DENSITY CONVERGED CONVERGED ---------------------------------
EE CHANGE CHANGE DENSITY DENSITY CHANGE CHANGE -74.796773179 0.583541875 -74.796773179 0.583541875 0.179571374 -0.153160253 0.179571374 -0.153160253 -0.012867917 0.059444772 -0.012867917 0.059444772 -0.001397425 -0.001397425 0.020412108 0.020412108 -0.000202340 0.007567631 -0.000202340 0.007567631 -0.000035479 0.002991213 -0.000035479 0.002991213 -0.000006793 -0.000006793 0.002392704 0.002392704 -0.000001677 0.000010704 -0.000001677 0.000010704 0.000000000 0.000000000 0.000005217 0.000005217 0.000000000 0.000002308 0.000000000 0.000002308
!!!!!! Osiągnięto zbieżność SCF !!!
TIME TIME TO TO FORM FORM FOCK FOCK OPERATORS= OPERATORS= FOCK TIME ON FIRST FOCK TIME ON FIRST ITERATION= ITERATION= TIME TIME TO TO SOLVE SOLVE SCF SCF EQUATIONS= EQUATIONS= FINAL FINAL RHF RHF ENERGY ENERGY IS IS
DIIS DIIS ERROR ERROR INTEGRALS INTEGRALS SKIPPED SKIPPED 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228
0.0 0.0 0.0 SECONDS SECONDS (( 0.0 SEC/ITER) SEC/ITER) 0.0, LAST ITERATION= 0.0 0.0, LAST ITERATION= 0.0 0.0 0.0 0.0 SECONDS SECONDS (( 0.0 SEC/ITER) SEC/ITER)
-74.9644450645 -74.9644450645 AFTER AFTER 10 10 ITERATIONS ITERATIONS
Program Program GAMESS GAMESS –– przykładowy przykładowy output output Informacja dotycząca kolejnych iteracji SCF dla 0 geometrii Energia ITER ITER EX EX DEM DEM 11 00 00 22 11 00 33 22 00 44 33 00 55 44 00 6 5 0 6 5 0 77 00 00 88 11 00 99 22 00 10 10 33 00
Zmiana mac. gęstości Zmiana energii
TOTAL TOTAL ENERGY ENERGY -74.796773179 -74.796773179 -74.949933433 -74.949933433 -74.962801350 -74.962801350 -74.964198775 -74.964198775 -74.964401115 -74.964401115 -74.964436594 -74.964436594 -74.964443388 -74.964443388 -74.964445064 -74.964445064 -74.964445065 -74.964445065 -74.964445065 -74.964445065
--------------------------------DENSITY DENSITY CONVERGED CONVERGED ---------------------------------
EE CHANGE CHANGE DENSITY DENSITY CHANGE CHANGE -74.796773179 0.583541875 -74.796773179 0.583541875 0.179571374 -0.153160253 0.179571374 -0.153160253 -0.012867917 0.059444772 -0.012867917 0.059444772 -0.001397425 -0.001397425 0.020412108 0.020412108 -0.000202340 0.007567631 -0.000202340 0.007567631 -0.000035479 0.002991213 -0.000035479 0.002991213 -0.000006793 -0.000006793 0.002392704 0.002392704 -0.000001677 0.000010704 -0.000001677 0.000010704 0.000000000 0.000000000 0.000005217 0.000005217 0.000000000 0.000002308 0.000000000 0.000002308
!!!!!! Osiągnięto zbieżność SCF !!!
TIME TIME TO TO FORM FORM FOCK FOCK OPERATORS= OPERATORS= FOCK TIME ON FIRST FOCK TIME ON FIRST ITERATION= ITERATION= TIME TIME TO TO SOLVE SOLVE SCF SCF EQUATIONS= EQUATIONS= FINAL FINAL RHF RHF ENERGY ENERGY IS IS
DIIS DIIS ERROR ERROR INTEGRALS INTEGRALS SKIPPED SKIPPED 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228 0.000000000 228
0.0 0.0 0.0 SECONDS SECONDS (( 0.0 SEC/ITER) SEC/ITER) 0.0, LAST ITERATION= 0.0 0.0, LAST ITERATION= 0.0 0.0 0.0 0.0 SECONDS SECONDS (( 0.0 SEC/ITER) SEC/ITER)
-74.9644450645 -74.9644450645 AFTER AFTER 10 10 ITERATIONS ITERATIONS
Energia dla 0 geometrii
Program Program GAMESS GAMESS –– przykładowy przykładowy output output Informacja dotycząca wyników obliczeń dla 0 geometrii ----------------------EIGENVECTORS EIGENVECTORS -----------------------
11 22 3 3 44 55 66 77
HH OO O O OO OO OO HH
11 22 2 2 22 22 22 33
SS SS S S XX YY ZZ SS
Współczynniki rozwinęcia orbitali molekularnych
11 22 33 44 -20.2466 -1.2472 -0.5966 -0.4467 -20.2466 -1.2472 -0.5966 -0.4467 AA AA AA AA -0.005517 0.155377 -0.447469 0.293937 -0.005517 0.155377 -0.447469 0.293937 0.994228 0.994228 -0.234582 -0.234582 0.000000 0.000000 0.100452 0.100452 0.025713 0.849437 0.000000 -0.520497 0.025713 0.849437 0.000000 -0.520497 0.000000 0.000000 0.604594 0.000000 0.000000 0.604594 0.000000 0.000000 0.003933 0.003933 0.114743 0.114743 0.000000 0.000000 0.769094 0.769094 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.005517 -0.005517 0.155377 0.155377 0.447469 0.447469 0.293937 0.293937
55 -0.3886 -0.3886 AA 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000
6 7 6 7 0.5632 0.6944 0.5632 0.6944 AA AA 11 HH 11 SS -0.768142 -0.768142 0.801413 0.801413 22 OO 22 SS -0.126475 0.000000 -0.126475 0.000000 33 OO 22 SS 0.814253 0.000000 0.814253 0.000000 44 OO 22 XX 0.000000 0.000000 0.968433 0.968433 55 OO 22 YY 0.737473 0.000000 0.737473 0.000000 66 OO 22 ZZ 0.000000 0.000000 0.000000 0.000000 77 HH 33 SS -0.768142 -0.801413 -0.768142 -0.801413 ...... END OF RHF CALCULATION ...... ...... END OF RHF CALCULATION ...... STEP 0.03 0.1 0.0 STEP CPU CPU TIME TIME == 0.03 TOTAL TOTAL CPU CPU TIME TIME == 0.1 (( 0.0 MIN) MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00% TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00%
Program Program GAMESS GAMESS –– przykładowy przykładowy output output Informacja dotycząca wyników obliczeń dla 0 geometrii --------------------------------ENERGY COMPONENTS ENERGY COMPONENTS ---------------------------------
Przyczynki do energii
WAVEFUNCTION NORMALIZATION = WAVEFUNCTION NORMALIZATION = ONE ELECTRON ENERGY = ONE ELECTRON ENERGY = TWO ELECTRON ENERGY = TWO ELECTRON ENERGY = NUCLEAR REPULSION ENERGY = NUCLEAR REPULSION ENERGY =
1.0000000000 1.0000000000
-121.6782828665 -121.6782828665 37.9134951517 37.9134951517 8.8003426502 8.8003426502 ----------------------------------TOTAL ENERGY = -74.9644450645 TOTAL ENERGY = -74.9644450645 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.9134951517 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.9134951517 NUCLEUS-ELECTRON POTENTIAL ENERGY = -196.1745515770 NUCLEUS-ELECTRON POTENTIAL ENERGY = -196.1745515770 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 8.8003426502 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 8.8003426502 ----------------------------------TOTAL POTENTIAL ENERGY = -149.4607137751 TOTAL POTENTIAL ENERGY = -149.4607137751 TOTAL KINETIC ENERGY = 74.4962687106 TOTAL KINETIC ENERGY = 74.4962687106 VIRIAL RATIO (V/T) = 2.0062845611 VIRIAL RATIO (V/T) = 2.0062845611 ...... PI ENERGY ANALYSIS ...... ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: ENERGY ANALYSIS: FOCK ENERGY= -45.8512931329 FOCK ENERGY= -45.8512931329 BARE H ENERGY= -121.6782828665 BARE H ENERGY= -121.6782828665 ELECTRONIC ENERGY = -83.7647879997 ELECTRONIC ENERGY = -83.7647879997 KINETIC ENERGY= 74.4962687106 KINETIC ENERGY= 74.4962687106 N-N REPULSION= 8.8003426502 N-N REPULSION= 8.8003426502 TOTAL ENERGY= -74.9644453494 TOTAL ENERGY= -74.9644453494 SIGMA PART(1+2)= -75.9540786331 SIGMA PART(1+2)= -75.9540786331 (K,V1,2)= 69.4388062585 -176.2728088806 30.8799239890 (K,V1,2)= 69.4388062585 -176.2728088806 30.8799239890 PI PART(1+2)= -7.8107093666 PI PART(1+2)= -7.8107093666 (K,V1,2)= 5.0574624520 -19.9017426964 7.0335708778 (K,V1,2)= 5.0574624520 -19.9017426964 7.0335708778 SIGMA SKELETON, ERROR= -67.1537359828 0.0000000000 SIGMA SKELETON, ERROR= -67.1537359828 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... ...... END OF PI ENERGY ANALYSIS ......
Program Program GAMESS GAMESS –– przykładowy przykładowy output output Informacja dotycząca wyników obliczeń dla 0 geometrii ----------------------------------------------------------------------------MULLIKEN AND LOWDIN POPULATION ANALYSES MULLIKEN AND LOWDIN POPULATION ANALYSES -----------------------------------------------------------------------------
Analiza populacyjna
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1
1 1 2 2 3 3
2
1
3
2
3
4
4
2.000000 2.000000
2.000000 2.000000
2.000000 2.000000
2.000000 2.000000
-0.000597 -0.000597 2.001194 2.001194 -0.000597 -0.000597
0.181906 0.181906 1.636187 1.636187 0.181906 0.181906
0.472117 0.472117 1.055765 1.055765 0.472117 0.472117
0.182084 0.182084 1.635831 1.635831 0.182084 0.182084
0.000000 0.000000 2.000000 2.000000 0.000000 0.000000
----- MULLIKEN ATOMIC OVERLAP POPULATIONS --------- MULLIKEN ATOMIC OVERLAP POPULATIONS ----(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 1 2 2 3
3
5
2.000000 2.000000
----- POPULATIONS IN EACH AO --------- POPULATIONS IN EACH AO ----MULLIKEN LOWDIN MULLIKEN LOWDIN 1 H 1 S 0.83551 0.88426 1 H 1 S 0.83551 0.88426 2 O 2 S 1.99782 1.99617 2 O 2 S 1.99782 1.99617 3 O 2 S 1.84143 1.70744 3 O 2 S 1.84143 1.70744 4 O 2 X 1.05577 1.08175 4 O 2 X 1.05577 1.08175 5 O 2 Y 1.43397 1.44611 5 O 2 Y 1.43397 1.44611 6 O 2 Z 2.00000 2.00000 6 O 2 Z 2.00000 2.00000 7 H 3 S 0.83551 0.88426 7 H 3 S 0.83551 0.88426
1
5
1
0.6216002 0.6216002 0.2545193 0.2545193
-0.0406083 -0.0406083
2
3
2
7.8199392 7.8199392
0.2545193 0.2545193
3
0.6216002 0.6216002
Program Program GAMESS GAMESS –– przykładowy przykładowy output output Informacja dotycząca wyników obliczeń dla 0 geometrii Analiza populacyjna
TOTAL TOTAL MULLIKEN MULLIKEN AND AND LOWDIN LOWDIN ATOMIC ATOMIC POPULATIONS POPULATIONS
ATOM ATOM 11 HH 22 OO 33 HH
Analiza Mullikena
Analiza Lowdina
Populacja Ładunek
Populacja Ładunek
MULL.POP. CHARGE MULL.POP. CHARGE 0.835511 0.164489 0.835511 0.164489 8.328978 -0.328978 8.328978 -0.328978 0.835511 0.164489 0.835511 0.164489
LOW.POP. LOW.POP. 0.884264 0.884264 8.231473 8.231473 0.884264 0.884264
CHARGE CHARGE 0.115736 0.115736 -0.231473 -0.231473 0.115736 0.115736
Program Program GAMESS GAMESS –– przykładowy przykładowy output output Informacja dotycząca wyników obliczeń dla 0 geometrii Analiza rzędów wiązań ------------------------------------------------------------BOND BOND ORDER ORDER AND AND VALENCE VALENCE ANALYSIS ANALYSIS BOND ORDER THRESHOLD=0.050 BOND ORDER THRESHOLD=0.050 -------------------------------------------------------------
Para atomów, odległość, rząd wiązania BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 11 22 1.000 1.000 0.961 0.961
BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 22 33 1.000 1.000 0.961 0.961
Wartościowość atomów ATOM ATOM 11 HH 22 OO 33 HH
TOTAL TOTAL VALENCE VALENCE 0.973 0.973 1.922 1.922 0.973 0.973
BONDED BONDED VALENCE VALENCE 0.973 0.973 1.922 1.922 0.973 0.973
FREE FREE VALENCE VALENCE 0.000 0.000 0.000 0.000 0.000 0.000
BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
Program Program GAMESS GAMESS –– przykładowy przykładowy output output Informacja dotycząca wyników obliczeń dla 0 geometrii Momenty dipolowe ----------------------------------------ELECTROSTATIC ELECTROSTATIC MOMENTS MOMENTS ----------------------------------------POINT POINT
11
XX YY ZZ (BOHR) CHARGE (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 0.000000 0.000000 0.000000 0.00 (A.U.) (A.U.) DX DY DZ /D/ (DEBYE) DX DY DZ /D/ (DEBYE) 0.000000 1.666118 0.000000 1.666118 0.000000 1.666118 0.000000 1.666118 ...... END OF PROPERTY EVALUATION ...... ...... END OF PROPERTY EVALUATION ...... STEP 0.01 0.1 0.0 STEP CPU CPU TIME TIME == 0.01 TOTAL TOTAL CPU CPU TIME TIME == 0.1 (( 0.0 MIN) MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00% TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00%
Optymalizacja geometrii Geometria startowa
SCF – rozkład gęstości
Gradienty
Przesunięcia atomów
Nowa geometria
Program Program GAMESS GAMESS –– przykładowy przykładowy output output Informacja dotycząca gradientów
------------------------------------------GRADIENT GRADIENT OF OF THE THE ENERGY ENERGY ------------------------------------------THE 0/ THE COARSE/FINE COARSE/FINE SCHWARZ SCHWARZ SCREENINGS SCREENINGS SKIPPED SKIPPED 0/ THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS
47 47
00 BLOCKS. BLOCKS.
...... ...... END END OF OF 2-ELECTRON 2-ELECTRON GRADIENT GRADIENT ...... ...... STEP CPU TIME = 0.01 TOTAL CPU 0.1 0.0 STEP CPU TIME = 0.01 TOTAL CPU TIME TIME == 0.1 (( 0.0 MIN) MIN) TOTAL 0.1 TOTAL WALL WALL CLOCK CLOCK TIME= TIME= 0.1 SECONDS, SECONDS, CPU CPU UTILIZATION UTILIZATION IS IS 100.00% 100.00% NSERCH= NSERCH= 00
ENERGY= ENERGY=
-74.9644451 -74.9644451
--------------------------------------------GRADIENT GRADIENT (HARTREE/BOHR) (HARTREE/BOHR) --------------------------------------------ATOM ZNUC DE/DX DE/DY DE/DZ ATOM ZNUC DE/DX DE/DY DE/DZ --------------------------------------------------------------------------------------------------------------------------11 HH 1.0 -0.0203727 -0.0017885 0.0000000 1.0 -0.0203727 -0.0017885 0.0000000 22 OO 8.0 0.0000000 0.0035770 0.0000000 8.0 0.0000000 0.0035770 0.0000000 33 HH 1.0 0.0203727 -0.0017885 0.0000000 1.0 0.0203727 -0.0017885 0.0000000
Program Program GAMESS GAMESS –– przykładowy przykładowy output output Informacja dotycząca gradientów
------------------------------------------GRADIENT GRADIENT OF OF THE THE ENERGY ENERGY ------------------------------------------THE 0/ THE COARSE/FINE COARSE/FINE SCHWARZ SCHWARZ SCREENINGS SCREENINGS SKIPPED SKIPPED 0/ THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS
47 47
00 BLOCKS. BLOCKS.
...... ...... END END OF OF 2-ELECTRON 2-ELECTRON GRADIENT GRADIENT ...... ...... STEP CPU TIME = 0.01 TOTAL CPU 0.1 0.0 STEP CPU TIME = 0.01 TOTAL CPU TIME TIME == 0.1 (( 0.0 MIN) MIN) TOTAL 0.1 TOTAL WALL WALL CLOCK CLOCK TIME= TIME= 0.1 SECONDS, SECONDS, CPU CPU UTILIZATION UTILIZATION IS IS 100.00% 100.00% NSERCH= NSERCH= 00
ENERGY= ENERGY=
-74.9644451 -74.9644451
--------------------------------------------GRADIENT GRADIENT (HARTREE/BOHR) (HARTREE/BOHR) --------------------------------------------ATOM ZNUC DE/DX DE/DY DE/DZ ATOM ZNUC DE/DX DE/DY DE/DZ --------------------------------------------------------------------------------------------------------------------------11 HH 1.0 -0.0203727 -0.0017885 0.0000000 1.0 -0.0203727 -0.0017885 0.0000000 22 OO 8.0 0.0000000 0.0035770 0.0000000 8.0 0.0000000 0.0035770 0.0000000 33 HH 1.0 0.0203727 -0.0017885 0.0000000 1.0 0.0203727 -0.0017885 0.0000000 MAXIMUM MAXIMUM GRADIENT GRADIENT == 0.0203727 0.0203727
Maksymalna składowa i RMS 0.0097142
RMS RMS GRADIENT GRADIENT == 0.0097142
FORCE FORCE CONSTANT CONSTANT MATRIX MATRIX NOT NOT UPDATED UPDATED ----- TAKING TAKING FIRST FIRST STEP STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR == 0.087425 NR STEP STEP HAS HAS LENGTH LENGTH 0.087425 RADIUS RADIUS OF OF STEP STEP TAKEN= TAKEN= 0.08742 0.08742 CURRENT CURRENT TRUST TRUST RADIUS= RADIUS= 0.30000 0.30000
Program Program GAMESS GAMESS –– przykładowy przykładowy output output Informacja dotycząca gradientów
------------------------------------------GRADIENT GRADIENT OF OF THE THE ENERGY ENERGY ------------------------------------------THE 0/ THE COARSE/FINE COARSE/FINE SCHWARZ SCHWARZ SCREENINGS SCREENINGS SKIPPED SKIPPED 0/ THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS
47 47
00 BLOCKS. BLOCKS.
...... ...... END END OF OF 2-ELECTRON 2-ELECTRON GRADIENT GRADIENT ...... ...... STEP CPU TIME = 0.01 TOTAL CPU 0.1 0.0 STEP CPU TIME = 0.01 TOTAL CPU TIME TIME == 0.1 (( 0.0 MIN) MIN) TOTAL 0.1 TOTAL WALL WALL CLOCK CLOCK TIME= TIME= 0.1 SECONDS, SECONDS, CPU CPU UTILIZATION UTILIZATION IS IS 100.00% 100.00% NSERCH= NSERCH= 00
ENERGY= ENERGY=
-74.9644451 -74.9644451
--------------------------------------------GRADIENT GRADIENT (HARTREE/BOHR) (HARTREE/BOHR) --------------------------------------------ATOM ZNUC DE/DX DE/DY DE/DZ ATOM ZNUC DE/DX DE/DY DE/DZ --------------------------------------------------------------------------------------------------------------------------11 HH 1.0 -0.0203727 -0.0017885 0.0000000 1.0 -0.0203727 -0.0017885 0.0000000 22 OO 8.0 0.0000000 0.0035770 0.0000000 8.0 0.0000000 0.0035770 0.0000000 33 HH 1.0 0.0203727 -0.0017885 0.0000000 1.0 0.0203727 -0.0017885 0.0000000 MAXIMUM MAXIMUM GRADIENT GRADIENT == 0.0203727 0.0203727
Maksymalna składowa i RMS 0.0097142
RMS RMS GRADIENT GRADIENT == 0.0097142
FORCE FORCE CONSTANT CONSTANT MATRIX MATRIX NOT NOT UPDATED UPDATED ----- TAKING TAKING FIRST FIRST STEP STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR == 0.087425 NR STEP STEP HAS HAS LENGTH LENGTH 0.087425 RADIUS RADIUS OF OF STEP STEP TAKEN= TAKEN= 0.08742 0.08742 CURRENT CURRENT TRUST TRUST RADIUS= RADIUS= 0.30000 0.30000
Kryteria nie spełnione – przechodzimy do kolejnej geometrii
1NSERCH= 1NSERCH=
11
Program Program GAMESS GAMESS –– przykładowy przykładowy output output Nowa geometria 1NSERCH= 1NSERCH=
11
COORDINATES COORDINATES OF OF ALL ALL ATOMS ATOMS ARE ARE (ANGS) (ANGS) ATOM CHARGE X YY ZZ ATOM CHARGE X ----------------------------------------------------------------------------------------------------------------------HH 1.0 1.0 -0.7610119585 -0.7610119585 0.5434707791 0.5434707791 0.0000000000 0.0000000000 OO 8.0 8.0 0.0000000000 0.0000000000 -0.0738071213 -0.0738071213 0.0000000000 0.0000000000 HH 1.0 1.0 0.7610119585 0.7610119585 0.5434707791 0.5434707791 0.0000000000 0.0000000000 THE THE CURRENT CURRENT FULLY FULLY SUBSTITUTED SUBSTITUTED Z-MATRIX Z-MATRIX IS IS HH OO 11 0.9798833 0.9798833 HH 22 0.9798833 0.9798833 11 101.9070664 101.9070664 INTERNUCLEAR INTERNUCLEAR DISTANCES DISTANCES (ANGS.) (ANGS.) ----------------------------------------------------------HH 11 HH 22 OO 33 HH
0.0000000 0.0000000 0.9798833 0.9798833 ** 1.5220239 1.5220239 **
* ... LESS THAN 3.000 * ... LESS THAN 3.000
OO 0.9798833 0.9798833 ** 0.0000000 0.0000000 0.9798833 0.9798833 **
HH 1.5220239 1.5220239 ** 0.9798833 0.9798833 ** 0.0000000 0.0000000
Program Program GAMESS GAMESS –– przykładowy przykładowy output output Nowa geometria Informacje dotyczące SCF Wyniki dla geometrii 1 Gradienty dla geometrii 1, itd..
Program Program GAMESS GAMESS –– przykładowy przykładowy output output Informacja dotycząca gradientów NSERCH= NSERCH= 33
ENERGY= ENERGY=
-74.9659012 -74.9659012
--------------------------------------------GRADIENT GRADIENT (HARTREE/BOHR) (HARTREE/BOHR) --------------------------------------------ATOM ZNUC DE/DX DE/DY DE/DZ ATOM ZNUC DE/DX DE/DY DE/DZ --------------------------------------------------------------------------------------------------------------------------11 HH 1.0 -0.0001396 0.0001319 0.0000000 1.0 -0.0001396 0.0001319 0.0000000 22 OO 8.0 0.0000000 -0.0002639 0.0000000 8.0 0.0000000 -0.0002639 0.0000000 3 H 1.0 0.0001396 0.0001319 0.0000000 3 H 1.0 0.0001396 0.0001319 0.0000000 MAXIMUM MAXIMUM GRADIENT GRADIENT == 0.0002639 0.0002639
11
Maksymalna składowa i RMS, 0.0001262
RMS RMS GRADIENT GRADIENT == 0.0001262
***** ***** EQUILIBRIUM EQUILIBRIUM GEOMETRY GEOMETRY LOCATED LOCATED ***** *****
!!!!!!!!!!
Kryteria spełnione – geometria zoptymalizowana !
Wyniki dla optymalnej geometrii
Program Program GAMESS GAMESS –– przykładowy przykładowy output output Informacja dotycząca wyników obliczeń dla ostatecznej geometrii 11
***** ***** EQUILIBRIUM EQUILIBRIUM GEOMETRY GEOMETRY LOCATED LOCATED ***** *****
COORDINATES COORDINATES OF OF ALL ALL ATOMS ATOMS ARE ARE (ANGS) (ANGS) ATOM CHARGE X YY ZZ ATOM CHARGE X ----------------------------------------------------------------------------------------------------------------------HH 1.0 1.0 -0.7581611760 -0.7581611760 0.5497005259 0.5497005259 0.0000000000 0.0000000000 OO 8.0 8.0 0.0000000000 0.0000000000 -0.0862666149 -0.0862666149 0.0000000000 0.0000000000 HH 1.0 1.0 0.7581611760 0.7581611760 0.5497005259 0.5497005259 0.0000000000 0.0000000000 THE THE CURRENT CURRENT FULLY FULLY SUBSTITUTED SUBSTITUTED Z-MATRIX Z-MATRIX IS IS HH OO 11 0.9895770 0.9895770 HH 22 0.9895770 0.9895770 11 100.0182401 100.0182401
Uzyskana geometria
INTERNUCLEAR INTERNUCLEAR DISTANCES DISTANCES (ANGS.) (ANGS.) ----------------------------------------------------------HH 11 HH 22 OO 33 HH
0.0000000 0.0000000 0.9895770 0.9895770 ** 1.5163224 1.5163224 **
* ... LESS THAN 3.000 * ... LESS THAN 3.000
OO 0.9895770 0.9895770 ** 0.0000000 0.0000000 0.9895770 0.9895770 **
HH 1.5163224 1.5163224 ** 0.9895770 0.9895770 ** 0.0000000 0.0000000
Program Program GAMESS GAMESS –– przykładowy przykładowy output output Informacja dotycząca wyników obliczeń dla ostatecznej geometrii 11
***** ***** EQUILIBRIUM EQUILIBRIUM GEOMETRY GEOMETRY LOCATED LOCATED ***** *****
COORDINATES COORDINATES OF OF ALL ALL ATOMS ATOMS ARE ARE (ANGS) (ANGS) ATOM CHARGE X YY ZZ ATOM CHARGE X ----------------------------------------------------------------------------------------------------------------------HH 1.0 1.0 -0.7581611760 -0.7581611760 0.5497005259 0.5497005259 0.0000000000 0.0000000000 OO 8.0 0.0000000000 -0.0862666149 0.0000000000 8.0 0.0000000000 -0.0862666149 0.0000000000 HH 1.0 1.0 0.7581611760 0.7581611760 0.5497005259 0.5497005259 0.0000000000 0.0000000000 THE THE CURRENT CURRENT FULLY FULLY SUBSTITUTED SUBSTITUTED Z-MATRIX Z-MATRIX IS IS HH OO 11 0.9895770 0.9895770 HH 22 0.9895770 0.9895770 11 100.0182401 100.0182401 INTERNUCLEAR DISTANCES (ANGS.) INTERNUCLEAR DISTANCES (ANGS.) ----------------------------------------------------------HH 11 HH 22 OO 33 HH
0.0000000 0.0000000 0.9895770 0.9895770 ** 1.5163224 1.5163224 **
OO
HH 1.5163224 1.5163224 ** energia [a.u.] Ostateczna 0.9895770 0.9895770 ** 0.0000000 0.0000000 1 a.u. (hartree) = 627.52 kcal/mol
0.9895770 0.9895770 ** 0.0000000 0.0000000 0.9895770 0.9895770 **
** ... ... LESS LESS THAN THAN 3.000 3.000 NUCLEAR == NUCLEAR ENERGY ENERGY ELECTRONIC ENERGY ELECTRONIC ENERGY == TOTAL == TOTAL ENERGY ENERGY
8.9050029278 8.9050029278 -83.8709040828 -83.8709040828 -74.9659011550 -74.9659011550
!!!!!!!!!!!!!!!!!!!!!!!!!!!!
Program Program GAMESS GAMESS –– przykładowy przykładowy output output Informacja dotycząca wyników obliczeń dla ostatecznej geometrii ----------------------------------MOLECULAR MOLECULAR ORBITALS ORBITALS -----------------------------------
11 2 2 33 44 55 66 7 7
11 22 33 44 55 6 6 77
HH O O OO OO OO OO H H
HH OO OO OO OO O O HH
11 2 2 22 22 22 22 3 3
11 22 22 22 22 2 2 33
SS S S SS XX YY ZZ S S
11 -20.2516 -20.2516 AA 0.005582 0.005582 -0.994217 -0.994217 -0.025844 -0.025844 0.000000 0.000000 -0.004163 -0.004163 0.000000 0.000000 0.005582 0.005582
SS SS SS XX YY Z Z SS
6 7 6 7 0.5816 0.6925 0.5816 0.6925 AA AA -0.769041 -0.814518 -0.769041 -0.814518 -0.125793 -0.125793 0.000000 0.000000 0.819855 0.000000 0.819855 0.000000 0.000000 0.000000 -0.959690 -0.959690 0.763581 0.763581 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.769041 -0.769041 0.814518 0.814518
Współczynniki MO
22 33 -1.2575 -0.5938 -1.2575 -0.5938 AA AA -0.155579 -0.155579 0.449234 0.449234 0.233772 0.000000 0.233772 0.000000 -0.844510 -0.844510 0.000000 0.000000 0.000000 0.000000 -0.612709 -0.612709 -0.122788 -0.122788 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.155579 -0.449234 -0.155579 -0.449234
44 55 -0.4597 -0.3926 -0.4597 -0.3926 AA AA -0.295174 -0.295174 0.000000 0.000000 -0.104030 0.000000 -0.104030 0.000000 0.538123 0.538123 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.755816 -0.755816 0.000000 0.000000 0.000000 -1.000000 0.000000 -1.000000 -0.295174 0.000000 -0.295174 0.000000
Program Program GAMESS GAMESS –– przykładowy przykładowy output output Informacja dotycząca wyników obliczeń dla ostatecznej geometrii --------------------------------ENERGY COMPONENTS ENERGY COMPONENTS ---------------------------------
Przyczynki do energii
WAVEFUNCTION NORMALIZATION = WAVEFUNCTION NORMALIZATION =
1.0000000000 1.0000000000
ONE ELECTRON ENERGY = ONE ELECTRON ENERGY = TWO ELECTRON ENERGY = TWO ELECTRON ENERGY = NUCLEAR REPULSION ENERGY = NUCLEAR REPULSION ENERGY =
-121.8314321096 -121.8314321096 37.9605280269 37.9605280269 8.9050029278 8.9050029278 ----------------------------------TOTAL ENERGY = -74.9659011550 TOTAL ENERGY = -74.9659011550
ELECTRON-ELECTRON POTENTIAL ENERGY = ELECTRON-ELECTRON POTENTIAL ENERGY = NUCLEUS-ELECTRON POTENTIAL ENERGY = NUCLEUS-ELECTRON POTENTIAL ENERGY = NUCLEUS-NUCLEUS POTENTIAL ENERGY = NUCLEUS-NUCLEUS POTENTIAL ENERGY =
37.9605280269 37.9605280269 -196.3496926191 -196.3496926191 8.9050029278 8.9050029278 ----------------------------------TOTAL POTENTIAL ENERGY = -149.4841616645 TOTAL POTENTIAL ENERGY = -149.4841616645 TOTAL KINETIC ENERGY = 74.5182605095 TOTAL KINETIC ENERGY = 74.5182605095 VIRIAL RATIO (V/T) = 2.0060071269 VIRIAL RATIO (V/T) = 2.0060071269
...... PI ENERGY ANALYSIS ...... ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: ENERGY ANALYSIS: FOCK ENERGY= -45.9103756492 FOCK ENERGY= -45.9103756492 BARE H ENERGY= -121.8314321096 BARE H ENERGY= -121.8314321096 ELECTRONIC ENERGY = -83.8709038794 ELECTRONIC ENERGY = -83.8709038794 KINETIC ENERGY= 74.5182605095 KINETIC ENERGY= 74.5182605095 N-N REPULSION= 8.9050029278 N-N REPULSION= 8.9050029278 TOTAL ENERGY= -74.9659009516 TOTAL ENERGY= -74.9659009516 SIGMA PART(1+2)= -76.0476994864 SIGMA PART(1+2)= -76.0476994864 (K,V1,2)= 69.4607980575 -176.4310506479 30.9225531041 (K,V1,2)= 69.4607980575 -176.4310506479 30.9225531041 PI PART(1+2)= -7.8232043930 PI PART(1+2)= -7.8232043930 (K,V1,2)= 5.0574624520 -19.9186419712 7.0379751261 (K,V1,2)= 5.0574624520 -19.9186419712 7.0379751261 SIGMA SKELETON, ERROR= -67.1426965586 0.0000000000 SIGMA SKELETON, ERROR= -67.1426965586 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... ...... END OF PI ENERGY ANALYSIS ......
Program Program GAMESS GAMESS –– przykładowy przykładowy output output Informacja dotycząca wyników obliczeń dla ostatecznej geometrii ----------------------------------------------------------------------------MULLIKEN AND LOWDIN POPULATION ANALYSES MULLIKEN AND LOWDIN POPULATION ANALYSES -----------------------------------------------------------------------------
Analiza populacyjna
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1
1 1 2 2 3 3
2
1
3
2
3
4
4
2.000000 2.000000
2.000000 2.000000
2.000000 2.000000
2.000000 2.000000
-0.000619 -0.000619 2.001238 2.001238 -0.000619 -0.000619
0.185546 0.185546 1.628909 1.628909 0.185546 0.185546
0.463482 0.463482 1.073036 1.073036 0.463482 0.463482
0.186405 0.186405 1.627190 1.627190 0.186405 0.186405
0.000000 0.000000 2.000000 2.000000 0.000000 0.000000
----- MULLIKEN ATOMIC OVERLAP POPULATIONS --------- MULLIKEN ATOMIC OVERLAP POPULATIONS ----(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 1 2 2 3 3
5
2.000000 2.000000
----- POPULATIONS IN EACH AO --------- POPULATIONS IN EACH AO ----MULLIKEN LOWDIN MULLIKEN LOWDIN 1 H 1 S 0.83481 0.88427 1 H 1 S 0.83481 0.88427 2 O 2 S 1.99784 1.99629 2 O 2 S 1.99784 1.99629 3 O 2 S 1.84899 1.71154 3 O 2 S 1.84899 1.71154 4 O 2 X 1.07304 1.10071 4 O 2 X 1.07304 1.10071 5 O 2 Y 1.41051 1.42291 5 O 2 Y 1.41051 1.42291 6 O 2 Z 2.00000 2.00000 6 O 2 Z 2.00000 2.00000 7 H 3 S 0.83481 0.88427 7 H 3 S 0.83481 0.88427
1
5
1
0.6263499 0.6263499 0.2538399 0.2538399 -0.0453762 -0.0453762
2
2
7.8226930 7.8226930 0.2538399 0.2538399
3
3
0.6263499 0.6263499
Program Program GAMESS GAMESS –– przykładowy przykładowy output output Informacja dotycząca wyników obliczeń dla ostatecznej geometrii Analiza populacyjna Mullikena i Lowdina TOTAL TOTAL MULLIKEN MULLIKEN AND AND LOWDIN LOWDIN ATOMIC ATOMIC POPULATIONS POPULATIONS ATOM MULL.POP. CHARGE ATOM MULL.POP. CHARGE 11 HH 0.834814 0.165186 0.834814 0.165186 22 OO 8.330373 -0.330373 8.330373 -0.330373 33 HH 0.834814 0.165186 0.834814 0.165186
LOW.POP. LOW.POP. 0.884271 0.884271 8.231458 8.231458 0.884271 0.884271
CHARGE CHARGE 0.115729 0.115729 -0.231458 -0.231458 0.115729 0.115729
Analiza rzędów wiązań ------------------------------------------------------------BOND BOND ORDER ORDER AND AND VALENCE VALENCE ANALYSIS ANALYSIS ------------------------------------------------------------BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 11 22 0.990 0.990 0.964 0.964 ATOM ATOM 11 HH 22 OO 33 HH
BOND BOND ORDER ORDER THRESHOLD=0.050 THRESHOLD=0.050
BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 22 33 0.990 0.990 0.964 0.964
TOTAL TOTAL VALENCE VALENCE 0.973 0.973 1.928 1.928 0.973 0.973
BONDED BONDED VALENCE VALENCE 0.973 0.973 1.928 1.928 0.973 0.973
FREE FREE VALENCE VALENCE 0.000 0.000 0.000 0.000 0.000 0.000
BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
Program Program GAMESS GAMESS –– przykładowy przykładowy output output Informacja dotycząca wyników obliczeń dla 0 geometrii Momenty dipolowe ----------------------------------------ELECTROSTATIC ELECTROSTATIC MOMENTS MOMENTS ----------------------------------------POINT POINT
11
XX YY ZZ (BOHR) CHARGE (BOHR) CHARGE 0.000000 -0.028521 0.000000 0.00 0.000000 -0.028521 0.000000 0.00 (A.U.) (A.U.) DX DY DZ /D/ (DEBYE) DX DY DZ /D/ (DEBYE) 0.000000 1.709035 0.000000 1.709035 0.000000 1.709035 0.000000 1.709035 ...... END OF PROPERTY EVALUATION ...... ...... END OF PROPERTY EVALUATION ...... STEP 0.00 0.2 0.0 STEP CPU CPU TIME TIME == 0.00 TOTAL TOTAL CPU CPU TIME TIME == 0.2 (( 0.0 MIN) MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 100.00% TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 100.00% $VIB $VIB IVIB= -74.9659011550 IVIB= 00 IATOM= IATOM= 00 ICOORD= ICOORD= 00 E= E= -74.9659011550 -1.396299038E-04 1.319388306E-04 0.000000000E+00 0.000000000E+00-2.638776612E-1.396299038E-04 1.319388306E-04 0.000000000E+00 0.000000000E+00-2.638776612E04 04 0.000000000E+00 0.000000000E+00 1.396299038E-04 1.396299038E-04 1.319388305E-04 1.319388305E-04 0.000000000E+00 0.000000000E+00 3.408887981E-13 1.709035141E+00-3.098182603E-17 3.408887981E-13 1.709035141E+00-3.098182603E-17 ......END ......END OF OF GEOMETRY GEOMETRY SEARCH...... SEARCH...... STEP CPU TIME = 0.01 0.2 0.0 STEP CPU TIME = 0.01 TOTAL TOTAL CPU CPU TIME TIME == 0.2 (( 0.0 MIN) MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 105.56% TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 105.56% 100000 WORDS OF DYNAMIC MEMORY 100000 WORDS OF DYNAMIC MEMORY USED USED EXECUTION OF GAMESS TERMINATED NORMALLY EXECUTION OF GAMESS TERMINATED NORMALLY Mon Mon Oct Oct 20 20 14:39:50 14:39:50 2003 2003
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