Nimmt man das Emissionsspektrum einer mit N2 gefüllten
Geissler-Röhre auf (Praktikumsversuch), so findet man im sichtbaren Bereich ein
Bandenspektrum mit einem 0-0-Übergang bei 337.1 nm (0-1: 357.7 nm, 0-2:
380.5 nm, 0-3: 405,9 nm, 0-4: 434.4 nm, 0-5: 466.6 nm). Der Elektronenübergang
ist ein C3Pu-->B3Pg-Übergang
(sog. 2. positive Gruppe).
D. h. wir müssen eine Geometrieoptimierung des dritten Triplettzustandes
durchführen und dann den Übergang zum zweiten Triplettzustand berechnen.
Die Energiedifferenz zwischen 0-0- und 0-1-Übergang beträgt 1709 cm-1.
Das entspräche etwa der Schwingungsenergie im zweiten Triplettzustand. D. h.
auch dieser müsste optimiert und eine Schwingungsanalyse durchgeführt werden.
Folgende Parameter wurden experimentell bestimmt:
Grundzustand: R=1.078 Å
B3Pg:
R=1.2126 Å
C3Pu:
R=1.1487 Å
N2, Grundzustand
Inputfile:
!
! N2-Molekuel, Lit.: R=1.079 A
!
!
$CONTRL SCFTYP=RHF MULT=1 RUNTYP=OPTIMIZE COORD=UNIQUE $END
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
$BASIS GBASIS=N311 NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
N2-Molekuel
DNH 2
N 7.0 0.00000 0.00000 0.50
$END
Outputfile:
TOTAL NUMBER OF SHELLS = 8
TOTAL NUMBER OF BASIS FUNCTIONS = 26
NUMBER OF ELECTRONS = 14
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 7
NUMBER OF OCCUPIED ORBITALS (BETA ) = 7
TOTAL NUMBER OF ATOMS = 2
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
N N
1 N 0.0000000 1.0859957 *
2 N 1.0859957 * 0.0000000
TOTAL ENERGY = -108.8945885308
------------------
MOLECULAR ORBITALS
------------------
1 2 3 4 5
-15.7054 -15.7016 -1.5330 -0.7714 -0.6310
A1G A2U A1G A2U A1G
1 N 1 S 0.394220 0.394431 -0.087639 -0.080578 -0.028935
2 N 1 S 0.330996 0.331446 -0.145586 -0.137369 -0.047053
3 N 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
4 N 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
5 N 1 Z 0.002741 0.002248 0.111170 -0.097493 -0.212149
6 N 1 S 0.003769 0.002466 0.411411 0.402582 0.104385
7 N 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 N 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
9 N 1 Z -0.000412 -0.001556 0.162988 -0.123141 -0.317274
10 N 1 S -0.000231 -0.000956 0.141997 0.525048 0.328006
11 N 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
12 N 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
13 N 1 Z 0.000089 -0.000094 0.009547 -0.037027 -0.160096
14 N 2 S 0.394220 -0.394431 -0.087639 0.080578 -0.028935
15 N 2 S 0.330996 -0.331446 -0.145586 0.137369 -0.047053
16 N 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
17 N 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
18 N 2 Z -0.002741 0.002248 -0.111170 -0.097493 0.212149
19 N 2 S 0.003769 -0.002466 0.411411 -0.402582 0.104385
20 N 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
21 N 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
22 N 2 Z 0.000412 -0.001556 -0.162988 -0.123141 0.317274
23 N 2 S -0.000231 0.000956 0.141997 -0.525048 0.328006
24 N 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
25 N 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
26 N 2 Z -0.000089 -0.000094 -0.009547 -0.037027 0.160096
6 7 8 9 10
-0.6272 -0.6272 0.1553 0.1553 0.5597
EU EU EG EG A2U
1 N 1 S 0.000000 0.000000 0.000000 0.000000 -0.048648
2 N 1 S 0.000000 0.000000 0.000000 0.000000 -0.085388
3 N 1 X 0.189938 0.000000 0.000000 0.201277 0.000000
4 N 1 Y 0.000000 0.189938 0.201277 0.000000 0.000000
5 N 1 Z 0.000000 0.000000 0.000000 0.000000 0.036085
6 N 1 S 0.000000 0.000000 0.000000 0.000000 0.224037
7 N 1 X 0.323310 0.000000 0.000000 0.302168 0.000000
8 N 1 Y 0.000000 0.323310 0.302168 0.000000 0.000000
9 N 1 Z 0.000000 0.000000 0.000000 0.000000 -0.041218
10 N 1 S 0.000000 0.000000 0.000000 0.000000 4.453470
11 N 1 X 0.223536 0.000000 0.000000 0.688166 0.000000
12 N 1 Y 0.000000 0.223536 0.688166 0.000000 0.000000
13 N 1 Z 0.000000 0.000000 0.000000 0.000000 2.824879
14 N 2 S 0.000000 0.000000 0.000000 0.000000 0.048648
15 N 2 S 0.000000 0.000000 0.000000 0.000000 0.085388
16 N 2 X 0.189938 0.000000 0.000000 -0.201277 0.000000
17 N 2 Y 0.000000 0.189938 -0.201277 0.000000 0.000000
18 N 2 Z 0.000000 0.000000 0.000000 0.000000 0.036085
19 N 2 S 0.000000 0.000000 0.000000 0.000000 -0.224037
20 N 2 X 0.323310 0.000000 0.000000 -0.302168 0.000000
21 N 2 Y 0.000000 0.323310 -0.302168 0.000000 0.000000
22 N 2 Z 0.000000 0.000000 0.000000 0.000000 -0.041218
23 N 2 S 0.000000 0.000000 0.000000 0.000000 -4.453470
24 N 2 X 0.223536 0.000000 0.000000 -0.688166 0.000000
25 N 2 Y 0.000000 0.223536 -0.688166 0.000000 0.000000
26 N
2 Z 0.000000 0.000000 0.000000 0.000000 2.824879
| Methode | Energie /H | R/Å |
| STO 6-311G (26 Basisfunktionen) | -108.8945885308 | 1.0859957 |
| STO 6-311G p2 d2 diffs (58 basisf) | -108.9812383267 | 1.0664950 |
| STO 6-311G + CISD | -109.1500807395 | 1.1135218 |
| STO 6-311G + MCSCF (IEXCIT=2) | -109.1511010887 | 1.1142019 |
| STO 6-311G + MP2 | -109.1850089414 | 1.1494533 |
N2, S1
Inputfile
!
! N2-Molekuel, S1
!
$CONTRL SCFTYP=RHF MULT=1 RUNTYP=OPTIMIZE COORD=UNIQUE
CITYP=GUGA $END
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
$STATPT OPTTOL=1.0E-6 NSTEP=1000 $END
$BASIS GBASIS=N311 NGAUSS=6 $END
$DET WSTATE(1)=0,1,0 $END
$CIDRT GROUP=C1 IEXCIT=2 NFZC=0 NDOC=7 NVAL=19 $END
$GUGDIA NSTATE=2 ITERMX=200 $END
$GUGDM IROOT=2 NFLGDM(2)=1 $END
$CIDET ITERMAX=200 $END
$GUESS GUESS=MOREAD NORB=26 $END
$DATA
N2-Molekuel, excited
DNH 2
N 7.0 0.00000 0.00000 0.605
$END
--- OPTIMIZED RHF MO-S --- GENERATED AT 16:20:25 LT 12-AUG-2002
E= -108.8945885308, E(NUC)= 23.8764150749
$VEC
1 1 3.94219921E-01 3.30995551E-01 0.00000000E+00 0.00000000E+00 2.74084023E-03
1 2 3.76866180E-03 0.00000000E+00 0.00000000E+00-4.12111673E-04-2.30900835E-04
bis
26 5 0.00000000E+00-1.23087529E-01-6.92845613E-01 0.00000000E+00 0.00000000E+00
26 6 3.01932422E-01
$END
Outputfile
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
N
N
1 N 0.0000000 1.2158662 *
2 N 1.2158662 * 0.0000000
STATE # 1 ENERGY = -108,603074868
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0,739470 22222220000000000000000000
4952 0.052274 22222120000100000000000000
5672 -0.052274 22222210001000000000000000
7246 -0.171190 22220220020000000000000000
7779 0.051912 22222200100000010000000000
8075 -0.203231 22221210110000000000000000
8101 -0.297445 22222200200000000000000000
8605 0.051912 22222021000000001000000000
8949 0.203231 22221121010000000000000000
8969 -0.177289 22222111100000000000000000
8991 0.300221 22222111100000000000000000
9025 -0.297445 22222022000000000000000000
STATE # 2 ENERGY = -108.470602167
CSF COEF
OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.465078 22222220000000000000000000
7246 -0.071455 22220220020000000000000000
7709 0.051233 22222110100000001000000000
8053 0.082919 22221210110000000000000000
8101 0.209125 22222200200000000000000000
8108 -0.210060 22222020200000000000000000
8626 -0.051233 22222111000000010000000000
8926 -0.082919 22221121010000000000000000
8969 0.624473 22222111100000000000000000
8991 -0.419142 22222111100000000000000000
9018 -0.210060 22222202000000000000000000
9025 0.209125 22222022000000000000000000
THE ENERGY OF STATE -IROOT- IS -108.4706021674
T1
Inputfile
!
! N2-Molekuel, Triplett
!
$CONTRL SCFTYP=ROHF MULT=3 RUNTYP=OPTIMIZE COORD=UNIQUE $END
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
$BASIS GBASIS=N311 NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
N2-Molekuel
DNH 2
N 7.0 0.00000 0.00000 0.50
$END
Outputfile
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
N N
1 N 0.0000000 1.2118542 *
2 N 1.2118542 * 0.0000000
TOTAL ENERGY = -108.6400995186
------------------
MOLECULAR ORBITALS
------------------
1 2 3 4 5
-15.6796 -15.6787 -1.2842 -0.5207 -0.5143
AG B1U AG B2U B1U
1 N 1 S 0.394569 0.394673 -0.085226 0.000000 -0.084056
2 N 1 S 0.331462 0.331688 -0.143052 0.000000 -0.143386
3 N 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
4 N 1 Y 0.000000 0.000000 0.000000 0.185721 0.000000
5 N 1 Z 0.001301 0.001404 0.078936 0.000000 -0.074580
6 N 1 S 0.002102 0.001517 0.416404 0.000000 0.423107
7 N 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 N 1 Y 0.000000 0.000000 0.000000 0.311414 0.000000
9 N 1 Z -0.000378 -0.000378 0.136218 0.000000 -0.095651
10 N 1 S -0.000456 -0.000997 0.187397 0.000000 0.514229
11 N 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
12 N 1 Y 0.000000 0.000000 0.000000 0.253614 0.000000
13 N 1 Z 0.000165 0.000289 0.012480 0.000000 -0.021384
14 N 2 S 0.394569 -0.394673 -0.085226 0.000000 0.084056
15 N 2 S 0.331462 -0.331688 -0.143052 0.000000 0.143386
16 N 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
17 N 2 Y 0.000000 0.000000 0.000000 0.185721 0.000000
18 N 2 Z -0.001301 0.001404 -0.078936 0.000000 -0.074580
19 N 2 S 0.002102 -0.001517 0.416404 0.000000 -0.423107
20 N 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
21 N 2 Y 0.000000 0.000000 0.000000 0.311414 0.000000
22 N 2 Z 0.000378 -0.000378 -0.136218 0.000000 -0.095651
23 N 2 S -0.000456 0.000997 0.187397 0.000000 -0.514229
24 N 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
25 N 2 Y 0.000000 0.000000 0.000000 0.253614 0.000000
26 N 2 Z -0.000165 0.000289 -0.012480 0.000000 -0.021384
6 7 8 9 10
-0.4038 -0.3925 -0.1053 0.0524 0.4345
B3U AG B2G B3G B1U
1 N 1 S 0.000000 0.027088 0.000000 0.000000 -0.052841
2 N 1 S 0.000000 0.045115 0.000000 0.000000 -0.093323
3 N 1 X 0.196340 0.000000 0.237584 0.000000 0.000000
4 N 1 Y 0.000000 0.000000 0.000000 0.206217 0.000000
5 N 1 Z 0.000000 0.208914 0.000000 0.000000 0.121583
6 N 1 S 0.000000 -0.117643 0.000000 0.000000 0.255834
7 N 1 X 0.321482 0.000000 0.376285 0.000000 0.000000
8 N 1 Y 0.000000 0.000000 0.000000 0.314906 0.000000
9 N 1 Z 0.000000 0.341538 0.000000 0.000000 0.166232
10 N 1 S 0.000000 -0.268206 0.000000 0.000000 2.881048
11 N 1 X 0.236993 0.000000 0.435547 0.000000 0.000000
12 N 1 Y 0.000000 0.000000 0.000000 0.579948 0.000000
13 N 1 Z 0.000000 0.174308 0.000000 0.000000 2.117031
14 N 2 S 0.000000 0.027088 0.000000 0.000000 0.052841
15 N 2 S 0.000000 0.045115 0.000000 0.000000 0.093323
16 N 2 X 0.196340 0.000000 -0.237584 0.000000 0.000000
17 N 2 Y 0.000000 0.000000 0.000000 -0.206217 0.000000
18 N 2 Z 0.000000 -0.208914 0.000000 0.000000 0.121583
19 N 2 S 0.000000 -0.117643 0.000000 0.000000 -0.255834
20 N 2 X 0.321482 0.000000 -0.376285 0.000000 0.000000
21 N 2 Y 0.000000 0.000000 0.000000 -0.314906 0.000000
22 N 2 Z 0.000000 -0.341538 0.000000 0.000000 0.166232
23 N 2 S 0.000000 -0.268206 0.000000 0.000000 -2.881048
24 N 2 X 0.236993 0.000000 -0.435547 0.000000 0.000000
25 N 2 Y 0.000000 0.000000 0.000000 -0.579948 0.000000
26 N 2 Z 0.000000 -0.174308 0.000000 0.000000 2.117031
11 12 13 14 15
0.6630 0.6750 0.7225 0.7712 0.7744
AG B3U B2U B2G AG
1 N 1 S -0.016113 0.000000 0.000000 0.000000 -0.077025
2 N 1 S -0.028004 0.000000 0.000000 0.000000 -0.165835
3 N 1 X 0.000000 -0.160928 0.000000 -0.164756 0.000000
4 N 1 Y 0.000000 0.000000 -0.150420 0.000000 0.000000
5 N 1 Z -0.108197 0.000000 0.000000 0.000000 -0.036729
6 N 1 S 0.053386 0.000000 0.000000 0.000000 1.170781
7 N 1 X 0.000000 -0.594430 0.000000 -0.582225 0.000000
8 N 1 Y 0.000000 0.000000 -0.619301 0.000000 0.000000
9 N 1 Z -0.507855 0.000000 0.000000 0.000000 0.030500
10 N 1 S -0.330108 0.000000 0.000000 0.000000 -0.888416
11 N 1 X 0.000000 0.693216 0.000000 1.273760 0.000000
12 N 1 Y 0.000000 0.000000 0.692311 0.000000 0.000000
13 N 1 Z 1.019768 0.000000 0.000000 0.000000 -0.214906
14 N 2 S -0.016113 0.000000 0.000000 0.000000 -0.077025
15 N 2 S -0.028004 0.000000 0.000000 0.000000 -0.165835
16 N 2 X 0.000000 -0.160928 0.000000 0.164756 0.000000
17 N 2 Y 0.000000 0.000000 -0.150420 0.000000 0.000000
18 N 2 Z 0.108197 0.000000 0.000000 0.000000 0.036729
19 N 2 S 0.053386 0.000000 0.000000 0.000000 1.170781
20 N 2 X 0.000000 -0.594430 0.000000 0.582225 0.000000
21 N 2 Y 0.000000 0.000000 -0.619301 0.000000 0.000000
22 N 2 Z 0.507855 0.000000 0.000000 0.000000 -0.030500
23 N 2 S -0.330108 0.000000 0.000000 0.000000 -0.888416
24 N 2 X 0.000000 0.693216 0.000000 -1.273760 0.000000
25 N 2 Y 0.000000 0.000000 0.692311 0.000000 0.000000
26 N 2 Z -1.019768 0.000000 0.000000 0.000000 0.214906
16 17 18
0.7788 0.8483 1.2478
T1, CI
Input
!
! N2-Molekuel, CI, Triplett
!
$CONTRL SCFTYP=ROHF MULT=3 RUNTYP=TRUDGE
COORD=HINT CITYP=GUGA $END
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
$STATPT OPTTOL=1.0E-6 NSTEP=1000 $END
$TRUDGE OPTMIZ=GEOMETRY NPAR=1 IEX(1)=11
$END
$BASIS GBASIS=N311 NGAUSS=6 $END
$CIDRT GROUP=C1 IEXCIT=1 NFZC=0 NDOC=6
NALP=2 NVAL=18 $END
$GUGDIA NSTATE=6 $END
$GUGDM IROOT=1 NFLGDM(1)=1 $END
$GUESS GUESS=MOREAD NORB=26 $END
$DATA
N2-Molekuel, CI, Triplett
DNH 2
N 7.0 LC 0.600 0.0 0.0 + O
$END
--- ROHF ORBITALS --- GENERATED AT 21:24:40 LT 7-OCT-2002
N2-Molekuel, CI, Triplett
E(ROHF)= -108.7071084641, E(NUC)= 19.7158790761, 6 ITERS
$VEC
1 1 3.94633826E-01 3.31502501E-01-2.17455929E-03 0.00000000E+00 0.00000000E+00
1 2 1.96863310E-03 5.14368745E-04 0.00000000E+00 0.00000000E+00-6.77350075E-04
bis
26 5 0.00000000E+00 0.00000000E+00-4.09730669E-01-1.89881644E-01 0.00000000E+00
26 6 0.00000000E+00
$END
Output
TRUDGE ENERGY VALUE AT NSTEP= 7 IS -108.7701487329
ohne CI: -108.6400995186
NON-GRADIENT ENERGY MINIMIZATION ... CONVERGED
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
N N
1 N 0.0000000 1.2915084 *
2 N 1.2915084 * 0.0000000
ohne CI: 1.2118542
T2
Inputfile
!
! N2-Molekuel, CI, Triplett
!
$CONTRL SCFTYP=ROHF MULT=3 RUNTYP=TRUDGE COORD=HINT CITYP=GUGA
$END
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
$STATPT OPTTOL=1.0E-6 NSTEP=1000 $END
$TRUDGE OPTMIZ=GEOMETRY NPAR=1 IEX(1)=11 $END
$BASIS GBASIS=N311 NGAUSS=6 $END
$CIDRT GROUP=C1 IEXCIT=1 NFZC=0 NDOC=6 NALP=2 NVAL=18 $END
$GUGDIA NSTATE=4 $END
$GUGDM IROOT=2 NFLGDM(2)=1 $END
$GUESS GUESS=MOREAD NORB=26 $END
$DATA
N2-Molekuel, CI, Triplett
DNH 2
N 7.0 LC 0.600 0.0 0.0 + O
$END
--- ROHF ORBITALS --- GENERATED AT 21:24:40 LT 7-OCT-2002
N2-Molekuel, CI, Triplett
E(ROHF)= -108.7071084641, E(NUC)= 19.7158790761, 6 ITERS
$VEC
1 1 3.94633826E-01 3.31502501E-01-2.17455929E-03 0.00000000E+00 0.00000000E+00
1 2 1.96863310E-03 5.14368745E-04 0.00000000E+00 0.00000000E+00-6.77350075E-04
bis
26 4-2.66538591E-02 0.00000000E+00 0.00000000E+00 2.55460885E-01 6.57504219E-02
26 5 0.00000000E+00 0.00000000E+00-4.09730669E-01-1.89881644E-01 0.00000000E+00
26 6 0.00000000E+00
$END
Outputfile
STATE # 1 ENERGY = -108.769173316
CSF COEF OCCUPANCY (IGNORING
CORE)
--- ---- ---------
--------- -----
28 0.464918 22222211000000000000000000
2097 -0.110229 22222120000000001000000000
3889 0.840553 22222120100000000000000000
3892 -0.232864 22222102100000000000000000
STATE # 2 ENERGY = -108.753494767
CSF COEF OCCUPANCY (IGNORING
CORE)
--- ---- ---------
--------- -----
12 0.956225 22221221000000000000000000
21 -0.057207 22122221000000000000000000
2391 -0.051227 22211221000000010000000000
3506 0.056799 22221211001000000000000000
3522 -0.050084 22221211001000000000000000
3866 -0.068944 22212121100000000000000000
3898 -0.153839 22221112100000000000000000
3902 -0.150157 22212121100000000000000000
STATE # 3 ENERGY = -108.744532084
CSF COEF OCCUPANCY (IGNORING
CORE)
--- ---- ---------
--------- -----
6 0.953247 22222121000000000000000000
2288 -0.054537 22221112000000010000000000
3443 0.065273 22222111001000000000000000
3632 -0.052592 22221112010000000000000000
3843 -0.163895 22222012100000000000000000
4059 0.186591 22222210100000000000000000
STATE # 4 ENERGY = -108.714081365
CSF COEF OCCUPANCY (IGNORING
CORE)
--- ---- ---------
--------- -----
2160 -0.111152 22221220000000001000000000
3920 -0.065276 22201222100000000000000000
3952 0.943374 22221220100000000000000000
3955 -0.212005 22221202100000000000000000
3998 -0.183835 22212211100000000000000000
4027 -0.064905 22122220100000000000000000
TRUDGE ENERGY VALUE AT NSTEP= 7 IS -108.7534947665
NON-GRADIENT ENERGY MINIMIZATION ... CONVERGED
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
H H
1 H 0.0000000 1.2615253 *
2 H 1.2615253 * 0.0000000
T3
Outputfile
TRUDGE ENERGY VALUE AT NSTEP= 7 IS -108.7462041108
NON-GRADIENT ENERGY MINIMIZATION ... CONVERGED
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
N
N
1 N 0.0000000 1.2919336 *
2 N 1.2919336 * 0.0000000
T4
Output
TRUDGE ENERGY VALUE AT NSTEP= 10 IS -108.7153948882
NON-GRADIENT ENERGY MINIMIZATION ... CONVERGED
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
N N
1 N 0.0000000 1.2301001 *
2 N 1.2301001 * 0.0000000
T5
Output
TRUDGE ENERGY VALUE AT NSTEP= 7 IS -108.7082838398
NON-GRADIENT ENERGY MINIMIZATION ... CONVERGED
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
N N
1 N 0.0000000 1.2714014 *
2 N 1.2714014 * 0.0000000
T2→T1-Übergang
Inputfile
!
! N2-Molekuel, CI, T2-T1 transition
!
$CONTRL SCFTYP=ROHF MULT=3 RUNTYP=TRANSITN COORD=HINT CITYP=GUGA $END
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
$STATPT OPTTOL=1.0E-6 NSTEP=1000 $END
$CIDRT1 GROUP=C1 IEXCIT=1 NFZC=0 NDOC=6 NALP=2 NVAL=18 $END
$TRANST IROOTS(1)=1,2 $END
$BASIS GBASIS=N311 NGAUSS=6 $END
$CIDRT GROUP=C1 IEXCIT=1 NFZC=0 NDOC=6 NALP=2 NVAL=18 $END
$GUGDIA NSTATE=4 $END
$GUGDM IROOT=2 NFLGDM(2)=1 $END
$GUESS GUESS=MOREAD NORB=26 $END
$DATA
N2-Molekuel, CI, Triplett, T2-T1 transition
DNH 2
N 7.0 LC 0.63076 0.0 0.0 + O
$END
--- ROHF ORBITALS --- GENERATED AT 7:23:50 LT 8-OCT-2002
N2-Molekuel, CI, Triplett T2
E(ROHF)= -108.7105804019, E(NUC)= 20.5542329520, 6 ITERS
$VEC1
1 1 3.94585487E-01 3.31480335E-01-2.31822387E-03 0.00000000E+00 0.00000000E+00
1 2 2.17430792E-03 5.32645668E-04 0.00000000E+00 0.00000000E+00-7.36711415E-04
bis
26 5 0.00000000E+00 0.00000000E+00-4.57975013E-01-2.11884830E-01 0.00000000E+00
26 6 0.00000000E+00
$END
Outputfile
------------------
TRANSITION MOMENTS
------------------
28923 WORDS OF MEMORY ARE REQUIRED.
RECOVER CI INFORMATION OF STATE 1. IROOTS= 1
RECOVER CI INFORMATION OF STATE 2. IROOTS= 2
---- LENGTH FORM ----
CI STATE NUMBER= 1 2 : STATE MULTIPLICITY= 3 3 : NUMBER OF CSF-S= 4060 4060
STATE ENERGIES -108.7691730034 -108.7445315906
TRANSITION ENERGY= 1.6213E+14 [1/SEC] = 5408.04 [1/CM] = 0.67 [EV]
= 1849 nm
X Y Z NORM
CENTER OF MASS = 0.000000 0.000000 0.000000 BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE
OSCILLATOR STRENGTH = 0.000000
EINSTEIN COEFFICIENTS: A= 2.2083E-28 1/SEC; B= 2.7965E-25 SEC/G
CPU TIME: STEP = 0.11 , TOTAL = 3.1 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.11 , TOTAL = 3.1 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
Weitere Ergebnisse
T3→T1-Übergang
------------------
TRANSITION MOMENTS
------------------
37043 WORDS OF MEMORY ARE REQUIRED.
RECOVER CI INFORMATION OF STATE 1. IROOTS= 1
RECOVER CI INFORMATION OF STATE 2. IROOTS= 3
---- LENGTH FORM ----
CI STATE NUMBER= 1 2 : STATE MULTIPLICITY= 3 3 : NUMBER OF CSF-S= 4060 4060
STATE ENERGIES -108.7691730034 -108.7445315906
TRANSITION ENERGY= 1.6213E+14 [1/SEC] = 5408.04 [1/CM] = 0.67 [EV]
X Y Z NORM
CENTER OF MASS = 0.000000 0.000000 0.000000 BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE
OSCILLATOR STRENGTH = 0.000000
EINSTEIN COEFFICIENTS: A= 2.2083E-28 1/SEC; B= 2.7965E-25 SEC/G
CPU TIME: STEP = 0.06 , TOTAL = 3.3 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.06 , TOTAL = 3.3 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
CI STATE NUMBER= 1 3 : STATE
MULTIPLICITY= 3 3 : NUMBER OF CSF-S= 4060 4060
STATE ENERGIES -108.7691730034 -108.7082160843
TRANSITION ENERGY= 4.0108E+14 [1/SEC] =
13378.19 [1/CM] = 1.66 [EV] = 747 nm
X Y Z NORM
CENTER OF MASS = 0.000000 0.000000 0.000000 BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE
OSCILLATOR STRENGTH = 0.000000
EINSTEIN COEFFICIENTS: A= 2.9226E-26 1/SEC; B= 2.4448E-24 SEC/G
CPU TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
CI STATE NUMBER= 2 3 : STATE MULTIPLICITY= 3 3 : NUMBER OF CSF-S= 4060 4060
STATE ENERGIES -108.7445315906 -108.7082160843
TRANSITION ENERGY= 2.3894E+14 [1/SEC] = 7970.15 [1/CM] = 0.99 [EV]
X Y Z NORM
CENTER OF MASS = 0.000000 0.000000 0.000000 BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE
OSCILLATOR STRENGTH = 0.000000
EINSTEIN COEFFICIENTS: A= 5.0128E-31 1/SEC; B= 1.9831E-28 SEC/G
CPU TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
T4→T1-Übergang
------------------
TRANSITION MOMENTS
------------------
45163 WORDS OF MEMORY ARE REQUIRED.
RECOVER CI INFORMATION OF STATE 1. IROOTS= 1
RECOVER CI INFORMATION OF STATE 2. IROOTS= 4
---- LENGTH FORM ----
CI STATE NUMBER= 1 2 : STATE MULTIPLICITY= 3 3 : NUMBER OF CSF-S= 4060 4060
STATE ENERGIES -108.7691730034 -108.7534953025
TRANSITION ENERGY= 1.0315E+14 [1/SEC] = 3440.78 [1/CM] = 0.43 [EV]
X Y Z NORM
CENTER OF MASS = 0.000000 0.000000 0.000000 BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.212364 0.212364 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.539781 0.539781 DEBYE
OSCILLATOR STRENGTH = 0.000471
EINSTEIN COEFFICIENTS: A= 3.7222E+03 1/SEC; B= 1.8302E+07 SEC/G
CPU TIME: STEP = 0.11 , TOTAL = 4.2 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.11 , TOTAL = 4.2 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
CI STATE NUMBER= 1 3 : STATE MULTIPLICITY= 3 3 : NUMBER OF CSF-S= 4060 4060
STATE ENERGIES -108.7691730034 -108.7445315906
TRANSITION ENERGY= 1.6213E+14 [1/SEC] = 5408.04 [1/CM] = 0.67 [EV]
X Y Z NORM
CENTER OF MASS = 0.000000 0.000000 0.000000 BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE
OSCILLATOR STRENGTH = 0.000000
EINSTEIN COEFFICIENTS: A= 3.7922E-27 1/SEC; B= 4.8022E-24 SEC/G
CPU TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
CI STATE NUMBER= 1 4 : STATE
MULTIPLICITY= 3 3 : NUMBER OF CSF-S= 4060 4060
STATE ENERGIES -108.7691730034 -108.7140820273
TRANSITION ENERGY= 3.6248E+14 [1/SEC] =
12090.79 [1/CM] = 1.50 [EV] = 827 nm
X Y Z NORM
CENTER OF MASS = 0.000000 0.000000 0.000000 BOHR
TRANSITION DIPOLE = 0.000000 0.332146 0.000000 0.332146 E*BOHR
TRANSITION DIPOLE = 0.000000 0.844237 0.000000 0.844237 DEBYE
OSCILLATOR STRENGTH = 0.004052
EINSTEIN COEFFICIENTS: A= 3.9508E+05 1/SEC; B= 4.4770E+07 SEC/G
CPU TIME: STEP = 0.05 , TOTAL = 4.3 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.05 , TOTAL = 4.3 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
CI STATE NUMBER= 2 3 : STATE MULTIPLICITY= 3 3 : NUMBER OF CSF-S= 4060 4060
STATE ENERGIES -108.7534953025 -108.7445315906
TRANSITION ENERGY= 5.8978E+13 [1/SEC] = 1967.26 [1/CM] = 0.24 [EV]
X Y Z NORM
CENTER OF MASS = 0.000000 0.000000 0.000000 BOHR
TRANSITION DIPOLE = 0.000000 0.353662 0.000000 0.353662 E*BOHR
TRANSITION DIPOLE = 0.000000 0.898926 0.000000 0.898926 DEBYE
OSCILLATOR STRENGTH = 0.000747
EINSTEIN COEFFICIENTS: A= 1.9294E+03 1/SEC; B= 5.0759E+07 SEC/G
CPU TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
CI STATE NUMBER= 2 4 : STATE MULTIPLICITY= 3 3 : NUMBER OF CSF-S= 4060 4060
STATE ENERGIES -108.7534953025 -108.7140820273
TRANSITION ENERGY= 2.5933E+14 [1/SEC] = 8650.02 [1/CM] = 1.07 [EV]
X Y Z NORM
CENTER OF MASS = 0.000000 0.000000 0.000000 BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE
OSCILLATOR STRENGTH = 0.000000
EINSTEIN COEFFICIENTS: A= 1.0795E-26 1/SEC; B= 3.3406E-24 SEC/G
CPU TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
CI STATE NUMBER= 3 4 : STATE MULTIPLICITY= 3 3 : NUMBER OF CSF-S= 4060 4060
STATE ENERGIES -108.7445315906 -108.7140820273
TRANSITION ENERGY= 2.0035E+14 [1/SEC] = 6682.75 [1/CM] = 0.83 [EV]
X Y Z NORM
CENTER OF MASS = 0.000000 0.000000 0.000000 BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.078931 0.078931 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.200624 0.200624 DEBYE
OSCILLATOR STRENGTH = 0.000126
EINSTEIN COEFFICIENTS: A= 3.7673E+03 1/SEC; B= 2.5283E+06 SEC/G
CPU TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
------------------
TRANSITION MOMENTS
------------------
53283 WORDS OF MEMORY ARE REQUIRED.
RECOVER CI INFORMATION OF STATE 1. IROOTS= 1
RECOVER CI INFORMATION OF STATE 2. IROOTS= 5
---- LENGTH FORM ----
CI STATE NUMBER= 1 2 : STATE MULTIPLICITY= 3 3 : NUMBER OF CSF-S= 4060 4060
STATE ENERGIES -108.7691730034 -108.7534953025
TRANSITION ENERGY= 1.0315E+14 [1/SEC] = 3440.78 [1/CM] = 0.43 [EV]
X Y Z NORM
CENTER OF MASS = 0.000000 0.000000 0.000000 BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.212364 0.212364 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.539781 0.539781 DEBYE
OSCILLATOR STRENGTH = 0.000471
EINSTEIN COEFFICIENTS: A= 3.7222E+03 1/SEC; B= 1.8302E+07 SEC/G
CPU TIME: STEP = 0.11 , TOTAL = 4.3 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.11 , TOTAL = 4.3 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
CI STATE NUMBER= 1 3 : STATE MULTIPLICITY= 3 3 : NUMBER OF CSF-S= 4060 4060
STATE ENERGIES -108.7691730034 -108.7445315906
TRANSITION ENERGY= 1.6213E+14 [1/SEC] = 5408.04 [1/CM] = 0.67 [EV]
X Y Z NORM
CENTER OF MASS = 0.000000 0.000000 0.000000 BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE
OSCILLATOR STRENGTH = 0.000000
EINSTEIN COEFFICIENTS: A= 3.7922E-27 1/SEC; B= 4.8022E-24 SEC/G
CPU TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
CI STATE NUMBER= 1 4 : STATE MULTIPLICITY= 3 3 : NUMBER OF CSF-S= 4060 4060
STATE ENERGIES -108.7691730034 -108.7140820273
TRANSITION ENERGY= 3.6248E+14 [1/SEC] = 12090.79 [1/CM] = 1.50 [EV]
X Y Z NORM
CENTER OF MASS = 0.000000 0.000000 0.000000 BOHR
TRANSITION DIPOLE = 0.000000 0.332146 0.000000 0.332146 E*BOHR
TRANSITION DIPOLE = 0.000000 0.844237 0.000000 0.844237 DEBYE
OSCILLATOR STRENGTH = 0.004052
EINSTEIN COEFFICIENTS: A= 3.9508E+05 1/SEC; B= 4.4770E+07 SEC/G
CPU TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
CI STATE NUMBER= 1 5 : STATE
MULTIPLICITY= 3 3 : NUMBER OF CSF-S= 4060 4060
STATE ENERGIES -108.7691730034 -108.7082160840
TRANSITION ENERGY= 4.0108E+14 [1/SEC] =
13378.19 [1/CM] = 1.66 [EV] = 747 nm
X Y Z NORM
CENTER OF MASS = 0.000000 0.000000 0.000000 BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE
OSCILLATOR STRENGTH = 0.000000
EINSTEIN COEFFICIENTS: A= 8.3390E-26 1/SEC; B= 6.9757E-24 SEC/G
CPU TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
CI STATE NUMBER= 2 3 : STATE MULTIPLICITY= 3 3 : NUMBER OF CSF-S= 4060 4060
STATE ENERGIES -108.7534953025 -108.7445315906
TRANSITION ENERGY= 5.8978E+13 [1/SEC] = 1967.26 [1/CM] = 0.24 [EV]
X Y Z NORM
CENTER OF MASS = 0.000000 0.000000 0.000000 BOHR
TRANSITION DIPOLE = 0.000000 0.353662 0.000000 0.353662 E*BOHR
TRANSITION DIPOLE = 0.000000 0.898926 0.000000 0.898926 DEBYE
OSCILLATOR STRENGTH = 0.000747
EINSTEIN COEFFICIENTS: A= 1.9294E+03 1/SEC; B= 5.0759E+07 SEC/G
CPU TIME: STEP = 0.05 , TOTAL = 4.3 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.05 , TOTAL = 4.3 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
CI STATE NUMBER= 2 4 : STATE MULTIPLICITY= 3 3 : NUMBER OF CSF-S= 4060 4060
STATE ENERGIES -108.7534953025 -108.7140820273
TRANSITION ENERGY= 2.5933E+14 [1/SEC] = 8650.02 [1/CM] = 1.07 [EV]
X Y Z NORM
CENTER OF MASS = 0.000000 0.000000 0.000000 BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE
OSCILLATOR STRENGTH = 0.000000
EINSTEIN COEFFICIENTS: A= 1.0795E-26 1/SEC; B= 3.3406E-24 SEC/G
CPU TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
CI STATE NUMBER= 2 5 : STATE MULTIPLICITY= 3 3 : NUMBER OF CSF-S= 4060 4060
STATE ENERGIES -108.7534953025 -108.7082160840
TRANSITION ENERGY= 2.9792E+14 [1/SEC] = 9937.41 [1/CM] = 1.23 [EV]
X Y Z NORM
CENTER OF MASS = 0.000000 0.000000 0.000000 BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.303113 0.303113 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.770441 0.770441 DEBYE
OSCILLATOR STRENGTH = 0.002773
EINSTEIN COEFFICIENTS: A= 1.8268E+05 1/SEC; B= 3.7286E+07 SEC/G
CPU TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
CI STATE NUMBER= 3 4 : STATE MULTIPLICITY= 3 3 : NUMBER OF CSF-S= 4060 4060
STATE ENERGIES -108.7445315906 -108.7140820273
TRANSITION ENERGY= 2.0035E+14 [1/SEC] = 6682.75 [1/CM] = 0.83 [EV]
X Y Z NORM
CENTER OF MASS = 0.000000 0.000000 0.000000 BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.078931 0.078931 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.200624 0.200624 DEBYE
OSCILLATOR STRENGTH = 0.000126
EINSTEIN COEFFICIENTS: A= 3.7673E+03 1/SEC; B= 2.5283E+06 SEC/G
CPU TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
CI STATE NUMBER= 3 5 : STATE MULTIPLICITY= 3 3 : NUMBER OF CSF-S= 4060 4060
STATE ENERGIES -108.7445315906 -108.7082160840
TRANSITION ENERGY= 2.3894E+14 [1/SEC] = 7970.15 [1/CM] = 0.99 [EV]
X Y Z NORM
CENTER OF MASS = 0.000000 0.000000 0.000000 BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE
OSCILLATOR STRENGTH = 0.000000
EINSTEIN COEFFICIENTS: A= 7.3433E-27 1/SEC; B= 2.9051E-24 SEC/G
CPU TIME: STEP = 0.06 , TOTAL = 4.4 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.06 , TOTAL = 4.4 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
CI STATE NUMBER= 4 5 : STATE MULTIPLICITY= 3 3 : NUMBER OF CSF-S= 4060 4060
STATE ENERGIES -108.7140820273 -108.7082160840
TRANSITION ENERGY= 3.8596E+13 [1/SEC] = 1287.40 [1/CM] = 0.16 [EV]
X Y Z NORM
CENTER OF MASS = 0.000000 0.000000 0.000000 BOHR
TRANSITION DIPOLE = 0.000000 -0.124140 0.000000 0.124140 E*BOHR
TRANSITION DIPOLE = 0.000000 -0.315535 0.000000 0.315535 DEBYE
OSCILLATOR STRENGTH = 0.000060
EINSTEIN COEFFICIENTS: A= 6.6624E+01 1/SEC; B= 6.2540E+06 SEC/G
CPU TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%