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|
*******************************************************************************
** **
** MOPAC v22.0.6 **
** **
*******************************************************************************
** Digital Object Identifier (DOI): 10.5281/zenodo.6511958 **
** Visit the DOI location for information on how to cite this program. **
*******************************************************************************
INDO CALCULATION RESULTS
*******************************************************************************
* CALCULATION DONE: Mon May 15 10:16:30 2023 *
* INDO - The INDO Hamiltonian to be used
* CISD - C.I. USES 1 AND 2 ELECTRON EXCITATIONS
* TRIPLET - SPIN STATE DEFINED AS A TRIPLET
* C.I.D.=(N,M)- 1 DOUBLY FILLED LEVELS USED IN A CI DOUBLES INVOLVING 3 M.O.'S
* C.I.=(N,M) - 3 DOUBLY FILLED LEVELS USED IN A C.I. INVOLVING 6 M.O.'S
* T= - A TIME OF 172800.0 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 7200.0 SECONDS REQUESTED
*******************************************************************************
INDO CISD C.I.=(6,3) C.I.D.=(3,1) TRIPLET
Carbon Monoxide
INDO
ATOM CHEMICAL X Y Z
NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 C 0.00000000 0.00000000 0.00000000
2 O 1.17300000 0.00000000 0.00000000
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 C 0.0000 0.0000 0.0000
2 O 1.1730 0.0000 0.0000
Empirical Formula: C O = 2 atoms
MOLECULAR POINT GROUP : C*v
TRIPLET STATE CALCULATION
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 5
WARNING: INDO only performs single-point calculations
Summary of symmetry occupancy in each shell:
SHELL
1 5
v 3
TOTAL 8
MOLECULAR ORBITALS
ROOT NO. 1 2 3 4 5 6
-43.05652 -19.27644 -14.77940 -14.77940 -14.49534 0.09603
S C 1 0.44267 -0.58677 -0.00000 0.00000 -0.60295 0.00000
PX C 1 0.36283 0.01825 0.00000 0.00000 0.61061 -0.00000
PY C 1 -0.00000 -0.00000 0.48812 -0.00000 -0.00000 0.87278
PZ C 1 0.00000 -0.00000 -0.00000 0.48812 0.00000 0.00000
S O 2 0.77781 0.52976 -0.00000 0.00000 -0.10914 0.00000
PX O 2 -0.25962 0.61215 -0.00000 0.00000 -0.50170 0.00000
PY O 2 0.00000 0.00000 0.87278 0.00000 -0.00000 -0.48812
PZ O 2 -0.00000 0.00000 -0.00000 0.87278 0.00000 -0.00000
ROOT NO. 7 8
0.09603 10.49950
S C 1 0.00000 0.31016
PX C 1 0.00000 0.70369
PY C 1 -0.00000 0.00000
PZ C 1 0.87278 -0.00000
S O 2 0.00000 -0.32009
PX O 2 0.00000 0.55333
PY O 2 -0.00000 -0.00000
PZ O 2 -0.48812 -0.00000
Reference determinate nber 1 is ALPHA 1 - 5
SINGLE excitations FROM orbs 3 to 5 INTO orbs 6 to 8
DOUBLE excitations FROM orbs 5 to 5 INTO orbs 6 to 7
CI excitations= 34: = 34
The lowest 34 spin-adapted configurations of multiplicity= 3
sym eV cm**-1 -dets- dipole oscilator X FRAG ....Excitations named from first reference determinate
tot # Debye strength
1 5.184 0. 2 1 1.8085 0.000000 1 1 ( 5 )->( 6 )
2 5.184 0. 2 1 1.8085 0.000000 1 1 ( 5 )->( 7 )
3 5.940 6101. 2 1 2.4836 0.001920 1 1 ( 3 )->( 6 )
4 5.940 6101. 2 1 2.4836 0.000000 1 1 ( 4 )->( 7 )
5 6.437 10111. 2 1 2.4836 0.000000 1 1 ( 3 )->( 7 )
6 6.437 10111. 2 1 2.4836 0.003181 1 1 ( 4 )->( 6 )
7 12.035 55262. 6 1 1.1407 0.000000 2 1 ( 3 5)->( 6 7 )
8 12.035 55262. 6 1 1.1407 0.001436 2 1 ( 4 5)->( 6 7 )
9 13.068 63589. 2 1 1.1407 0.000000 2 1 ( 4 5)->( 6 6 )
10 13.068 63589. 2 1 1.1407 0.000000 2 1 ( 3 5)->( 7 7 )
11 13.210 64741. 2 1 3.1514 0.036976 2 1 ( 5 5)->( 6 7 )
12 13.246 65029. 6 2 1.1407 0.000000 2 1 ( 3 5)->( 6 7 )
13 13.246 65029. 6 2 1.1407 0.004012 2 1 ( 4 5)->( 6 7 )
14 14.126 72122. 2 1 1.1407 0.195364 2 1 ( 3 5)->( 6 6 )
15 14.126 72122. 2 1 1.1407 0.000000 2 1 ( 4 5)->( 7 7 )
16 15.991 87164. 6 3 1.1407 0.000000 2 1 ( 3 5)->( 6 7 )
17 15.991 87164. 6 3 1.1407 0.464576 2 1 ( 4 5)->( 6 7 )
18 16.203 88878. 2 1 1.1095 0.000000 1 1 ( 3 )->( 8 )
19 16.203 88878. 2 1 1.1095 0.000000 1 1 ( 4 )->( 8 )
20 16.403 90487. 2 1 3.1826 0.031694 1 1 ( 5 )->( 8 )
21 22.662 140969. 6 1 0.2334 0.000000 2 1 ( 3 5)->( 7 8 )
22 22.662 140969. 6 1 0.2334 0.000550 2 1 ( 4 5)->( 6 8 )
23 22.956 143342. 6 1 0.2334 0.000977 2 1 ( 3 5)->( 6 8 )
24 22.956 143342. 6 1 0.2334 0.000000 2 1 ( 4 5)->( 7 8 )
25 23.509 147807. 6 2 0.2334 0.000000 2 1 ( 3 5)->( 7 8 )
26 23.509 147807. 6 2 0.2334 0.000717 2 1 ( 4 5)->( 6 8 )
27 23.792 150085. 6 2 0.2334 0.000000 2 1 ( 4 5)->( 7 8 )
28 23.792 150085. 6 2 0.2334 0.000233 2 1 ( 3 5)->( 6 8 )
29 24.366 154715. 6 3 0.2334 0.000000 2 1 ( 3 5)->( 7 8 )
30 24.366 154715. 6 3 0.2334 0.000365 2 1 ( 4 5)->( 6 8 )
31 24.989 159742. 2 1 4.5255 0.226336 2 1 ( 5 5)->( 6 8 )
32 24.989 159742. 2 1 4.5255 0.000000 2 1 ( 5 5)->( 7 8 )
33 26.402 171139. 6 3 0.2334 0.000000 2 1 ( 4 5)->( 7 8 )
34 26.402 171139. 6 3 0.2334 0.000469 2 1 ( 3 5)->( 6 8 )
Depression of ground-state after CI= 41212. cm**-1 Energy= -457.2417030 eV
Dipole moment= -2.082719 -0.000000 -0.000000 tot= 2.082719 Debyes
CI trans. energy frequency wavelength oscillator--------- polarization--------- dipole ------ components-----
st. symm. eV cm - 1 nm strength x y z moment x y z
2 0.0000000 0. 0.00 0.000000 2.082719 -2.083 -0.000 0.000
3 0.4061393 3276. 3052.74 0.000437 -0.000000 0.037937 0.999280 1.984448 1.984 0.000 -0.000
4 0.9032850 7286. 1372.59 0.000842 0.000000 -0.037937 0.999280 1.984260 1.984 0.000 0.000
5 0.9032850 7286. 1372.59 0.000842 -0.000000 0.999280 0.037937 1.984260 1.984 0.000 0.000
6 1.3665161 11022. 907.30 0.001003 -0.000000 0.999280 -0.037937 1.957653 1.958 0.000 0.000
7 6.6719357 53813. 185.83 0.001341 -1.000000 -0.000000 -0.000000 1.124355 1.124 -0.000 -0.000
8 6.6719357 53813. 185.83 0.000003 1.000000 0.000000 0.000000 1.124355 1.124 0.000 0.000
9 7.3484662 59270. 168.72 0.000000 1.140678 1.141 0.000 0.000
10 7.3484662 59270. 168.72 0.000000 1.140678 1.141 -0.000 -0.000
11 8.1345469 65610. 152.42 0.034796 -0.000000 -0.999280 0.037937 3.124224 -3.124 -0.000 0.000
12 8.1455097 65698. 152.21 0.000392 -1.000000 0.000000 -0.000000 1.116427 1.116 0.000 0.000
13 8.1455097 65698. 152.21 0.003207 -1.000000 0.000000 -0.000000 1.116427 1.116 0.000 -0.000
14 8.2877862 66846. 149.60 0.000002 1.000000 -0.000000 0.000000 1.143750 1.144 -0.000 0.000
15 8.2877862 66846. 149.60 0.001046 1.000000 -0.000000 0.000000 1.143750 1.144 0.000 -0.000
16 11.0979448 89511. 111.72 0.000002 1.000000 0.000000 0.000000 1.101988 1.102 -0.000 -0.000
17 11.0979448 89511. 111.72 0.001362 1.000000 0.000000 -0.000000 1.101988 1.102 0.000 0.000
18 11.1786409 90162. 110.91 0.032505 -0.000000 -0.037937 -0.999280 2.454143 -2.454 0.000 -0.000
19 12.1294657 97831. 102.22 0.009818 -1.000000 0.000000 -0.000000 1.236018 1.236 0.000 -0.000
20 12.1294657 97831. 102.22 0.559141 -1.000000 0.000000 0.000000 1.236018 1.236 0.000 0.000
21 17.3332792 139803. 71.53 0.000049 -0.000000 0.999280 -0.037937 0.227487 -0.227 0.000 -0.000
22 17.6216760 142129. 70.36 0.000757 -0.000000 0.037937 0.999280 0.252290 -0.252 -0.000 0.000
23 17.7369258 143058. 69.90 0.000072 -0.000000 -0.999113 -0.042109 0.222521 -0.223 -0.000 0.000
24 17.7369258 143058. 69.90 0.000072 0.000000 0.042109 -0.999113 0.222521 -0.223 -0.000 -0.000
25 18.2019261 146809. 68.12 0.000437 -0.000000 0.999278 0.037991 0.221749 -0.222 0.000 -0.000
26 18.2019261 146809. 68.12 0.000437 0.000000 -0.037991 0.999278 0.221749 -0.222 0.000 -0.000
27 18.6320550 150278. 66.54 0.000273 -0.000000 -0.999280 0.037937 0.233063 -0.233 -0.000 0.000
28 18.6580266 150488. 66.45 0.001985 0.000000 0.037937 0.999280 0.228422 0.228 0.000 0.000
29 19.1961789 154828. 64.59 0.001336 0.000000 -0.997933 -0.064262 0.243424 0.243 0.000 -0.000
30 19.1961789 154828. 64.59 0.001336 -0.000000 -0.064262 0.997933 0.243424 0.243 0.000 -0.000
31 19.6669850 158625. 63.04 0.001360 0.000000 -0.999280 0.037937 0.259119 0.259 -0.000 -0.000
32 20.2831547 163595. 61.13 0.482377 1.000000 -0.000000 0.000000 4.301606 -4.302 0.000 0.000
33 20.2831547 163595. 61.13 0.000390 -1.000000 -0.000000 0.000000 4.301606 -4.302 0.000 0.000
34 24.6927578 199161. 50.21 0.000219 -0.000000 0.037937 0.999280 0.905610 -0.906 0.000 -0.000
Polarizability (au ) xx= 11.44 xy= -0.00 yy= 4.68 xz= -0.00 yz= 0.16 zz= 8.79
Polarizability (A**3) xx= 1.70 xy= -0.00 yy= 0.69 xz= -0.00 yz= 0.02 zz= 1.30
Major CI contributions to CI states
State 1 0.0000 CI coeff CI percent
Config 2 -0.99508029 0.99018479
Config 7 -0.04614030 0.00212893
Config 15 0.06337219 0.00401604
Total coeff printed 0.99632976
State 2 0.0000 CI coeff CI percent
Config 1 0.99508029 0.99018479
Config 8 0.04614030 0.00212893
Config 14 -0.06337219 0.00401604
Total coeff printed 0.99632976
State 3 0.4061 CI coeff CI percent
Config 3 -0.70369290 0.49518370
Config 4 0.70369290 0.49518370
Config 27 0.06881566 0.00473559
Config 28 0.06881566 0.00473559
Total coeff printed 0.99983858
State 4 0.9033 CI coeff CI percent
Config 3 0.70369100 0.49518102
Config 4 0.70369100 0.49518102
Config 27 0.06883383 0.00473810
Config 28 -0.06883383 0.00473810
Total coeff printed 0.99983824
State 5 0.9033 CI coeff CI percent
Config 5 -0.70369100 0.49518102
Config 6 -0.70369100 0.49518102
Config 29 -0.06845649 0.00468629
Config 30 -0.06845649 0.00468629
Total coeff printed 0.99973463
State 6 1.3665 CI coeff CI percent
Config 5 -0.70191605 0.49268614
Config 6 0.70191605 0.49268614
Config 11 -0.07075773 0.00500666
Config 29 -0.06840084 0.00467868
Config 30 0.06840084 0.00467868
Total coeff printed 0.99973628
State 7 6.6719 CI coeff CI percent
Config 2 -0.06207833 0.00385372
Config 7 0.80244381 0.64391606
Config 9 0.22746319 0.05173950
Config 12 0.05657702 0.00320096
Config 15 -0.46527139 0.21647747
Config 16 0.28395964 0.08063308
Total coeff printed 0.99982079
State 8 6.6719 CI coeff CI percent
Config 1 -0.06207833 0.00385372
Config 8 0.80244381 0.64391606
Config 10 0.22746319 0.05173950
Config 13 0.05657702 0.00320096
Config 14 -0.46527139 0.21647747
Config 17 0.28395964 0.08063308
Total coeff printed 0.99982079
State 9 7.3485 CI coeff CI percent
Config 7 0.57511525 0.33075755
Config 8 -0.04503805 0.00202843
Config 9 -0.49847385 0.24847618
Config 12 -0.14891205 0.02217480
Config 15 0.49847385 0.24847618
Config 16 -0.37949969 0.14402001
Total coeff printed 0.99593314
State 10 7.3485 CI coeff CI percent
Config 7 -0.04503805 0.00202843
Config 8 -0.57511525 0.33075755
Config 10 0.49847385 0.24847618
Config 13 0.14891205 0.02217480
Config 14 -0.49847385 0.24847618
Config 17 0.37949969 0.14402001
Total coeff printed 0.99593314
State 11 8.1345 CI coeff CI percent
Config 5 0.05004226 0.00250423
Config 6 -0.05004226 0.00250423
Config 11 -0.99748601 0.99497834
Total coeff printed 0.99998680
State 12 8.1455 CI coeff CI percent
Config 9 -0.14722282 0.02167456
Config 10 -0.37465497 0.14036634
Config 12 0.33241767 0.11050151
Config 13 0.84594177 0.71561749
Config 14 -0.08030162 0.00644835
Total coeff printed 0.99460825
State 13 8.1455 CI coeff CI percent
Config 9 -0.37465497 0.14036634
Config 10 0.14722282 0.02167456
Config 12 0.84594177 0.71561749
Config 13 -0.33241767 0.11050151
Config 15 -0.08030162 0.00644835
Total coeff printed 0.99460825
State 14 8.2878 CI coeff CI percent
Config 8 -0.13747489 0.01889935
Config 9 -0.05734326 0.00328825
Config 10 -0.72701182 0.52854619
Config 13 -0.38143628 0.14549363
Config 14 -0.44977916 0.20230129
Config 17 0.30548058 0.09331838
Config 18 0.07163295 0.00513128
Total coeff printed 0.99697837
State 15 8.2878 CI coeff CI percent
Config 7 -0.13747489 0.01889935
Config 9 -0.72701182 0.52854619
Config 10 0.05734326 0.00328825
Config 12 -0.38143628 0.14549363
Config 15 -0.44977916 0.20230129
Config 16 0.30548058 0.09331838
Config 19 -0.07163295 0.00513128
Total coeff printed 0.99697837
State 16 11.0979 CI coeff CI percent
Config 10 -0.06310595 0.00398236
Config 17 0.04986942 0.00248696
Config 18 -0.99594444 0.99190533
Total coeff printed 0.99837465
State 17 11.0979 CI coeff CI percent
Config 9 0.06310595 0.00398236
Config 16 -0.04986942 0.00248696
Config 19 -0.99594444 0.99190533
Total coeff printed 0.99837465
State 18 11.1786 CI coeff CI percent
Config 20 0.99406659 0.98816839
Config 23 -0.04001737 0.00160139
Config 24 -0.04001737 0.00160139
Config 27 -0.04847960 0.00235027
Config 28 -0.04847960 0.00235027
Config 33 0.04419600 0.00195329
Config 34 0.04419600 0.00195329
Total coeff printed 0.99997828
State 19 12.1295 CI coeff CI percent
Config 1 -0.05011168 0.00251118
Config 8 -0.04079868 0.00166453
Config 14 -0.54775661 0.30003731
Config 15 0.05152902 0.00265524
Config 16 0.07523338 0.00566006
Config 17 -0.79973541 0.63957673
Config 31 0.21568373 0.04651947
Total coeff printed 0.99862452
State 20 12.1295 CI coeff CI percent
Config 2 0.05011168 0.00251118
Config 7 0.04079868 0.00166453
Config 14 0.05152902 0.00265524
Config 15 0.54775661 0.30003731
Config 16 0.79973541 0.63957673
Config 17 0.07523338 0.00566006
Config 32 0.21568373 0.04651947
Total coeff printed 0.99862452
State 21 17.3333 CI coeff CI percent
Config 21 -0.70382863 0.49537474
Config 22 0.70382863 0.49537474
Config 25 -0.05833770 0.00340329
Config 26 0.05833770 0.00340329
Total coeff printed 0.99755606
State 22 17.6217 CI coeff CI percent
Config 20 0.05138612 0.00264053
Config 23 0.70497758 0.49699339
Config 24 0.70497758 0.49699339
Total coeff printed 0.99662732
State 23 17.7369 CI coeff CI percent
Config 21 0.68647464 0.47124743
Config 22 0.68647464 0.47124743
Config 25 -0.16736255 0.02801022
Config 26 -0.16736255 0.02801022
Total coeff printed 0.99851531
State 24 17.7369 CI coeff CI percent
Config 23 0.36148832 0.13067381
Config 24 -0.36148832 0.13067381
Config 27 -0.17573133 0.03088150
Config 28 0.17573133 0.03088150
Config 33 0.58161198 0.33827250
Config 34 -0.58161198 0.33827250
Total coeff printed 0.99965561
State 25 18.2019 CI coeff CI percent
Config 21 0.16670264 0.02778977
Config 22 0.16670264 0.02778977
Config 25 0.68689783 0.47182863
Config 26 0.68689783 0.47182863
Total coeff printed 0.99923679
State 26 18.2019 CI coeff CI percent
Config 23 -0.60666846 0.36804662
Config 24 0.60666846 0.36804662
Config 27 -0.14415367 0.02078028
Config 28 0.14415367 0.02078028
Config 33 0.33335887 0.11112813
Config 34 -0.33335887 0.11112813
Total coeff printed 0.99991007
State 27 18.6321 CI coeff CI percent
Config 21 0.05892245 0.00347186
Config 22 -0.05892245 0.00347186
Config 25 -0.70456447 0.49641109
Config 26 0.70456447 0.49641109
Total coeff printed 0.99976590
State 28 18.6580 CI coeff CI percent
Config 3 -0.06923736 0.00479381
Config 4 0.06923736 0.00479381
Config 20 -0.06664829 0.00444199
Config 27 -0.69979957 0.48971944
Config 28 -0.69979957 0.48971944
Config 33 -0.04934814 0.00243524
Config 34 -0.04934814 0.00243524
Total coeff printed 0.99833898
State 29 19.1962 CI coeff CI percent
Config 5 0.06787730 0.00460733
Config 6 0.06787730 0.00460733
Config 29 -0.70289646 0.49406344
Config 30 -0.70289646 0.49406344
Total coeff printed 0.99734153
State 30 19.1962 CI coeff CI percent
Config 3 0.06787730 0.00460733
Config 4 0.06787730 0.00460733
Config 27 -0.66580132 0.44329140
Config 28 0.66580132 0.44329140
Config 33 -0.22471143 0.05049523
Config 34 0.22471143 0.05049523
Total coeff printed 0.99678791
State 31 19.6670 CI coeff CI percent
Config 5 0.06887201 0.00474335
Config 6 -0.06887201 0.00474335
Config 29 -0.70288272 0.49404412
Config 30 0.70288272 0.49404412
Total coeff printed 0.99757495
State 32 20.2832 CI coeff CI percent
Config 15 -0.12318802 0.01517529
Config 16 -0.17672193 0.03123064
Config 31 0.06469220 0.00418508
Config 32 0.97322413 0.94716522
Total coeff printed 0.99775622
State 33 20.2832 CI coeff CI percent
Config 14 0.12318802 0.01517529
Config 17 0.17672193 0.03123064
Config 31 0.97322413 0.94716522
Config 32 -0.06469220 0.00418508
Total coeff printed 0.99775622
State 34 24.6928 CI coeff CI percent
Config 20 -0.06889299 0.00474624
Config 27 -0.04567243 0.00208597
Config 28 -0.04567243 0.00208597
Config 33 0.70354374 0.49497380
Config 34 0.70354374 0.49497380
Total coeff printed 0.99886579
-------------------------------------------------------------------------------
INDO CISD C.I.=(6,3) C.I.D.=(3,1) TRIPLET
Carbon Monoxide
INDO
NO PARAMETERS MARKED FOR OPTIMIZATION, SO 1SCF WAS USED
SCF FIELD WAS ACHIEVED
INDO CALCULATION
MOPAC v22.0.6 MacOS
Mon May 15 10:16:30 2023
COSMO AREA = 57.92 SQUARE ANGSTROMS
COSMO VOLUME = 40.40 CUBIC ANGSTROMS
IONIZATION POTENTIAL = 14.495342 EV
HOMO LUMO ENERGIES (EV) = -14.495 0.096
NO. OF FILLED LEVELS = 5
MOLECULAR WEIGHT = 28.0104 POINT GROUP: C*v
MOLECULAR DIMENSIONS (Angstroms)
Atom Atom Distance
O 2 C 1 1.17300
O 2 C 1 0.00000
C 1 O 2 0.00000
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 0.059 SECONDS
COMPUTATION TIME = 0.057 SECONDS
ATOM CHEMICAL X Y Z
NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 C 0.00000000 0.00000000 0.00000000
2 O 1.17300000 0.00000000 0.00000000
CARTESIAN COORDINATES
1 C 0.000000000 0.000000000 0.000000000
2 O 1.173000000 0.000000000 0.000000000
Empirical Formula: C O = 2 atoms
MOLECULAR POINT GROUP : C*v
EIGENVALUES
-43.05652 -19.27644 -14.77940 -14.77940 -14.49534 0.09603 0.09603 10.49950
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop
1 C 0.228558 3.7714 1.80762 1.96383
2 O -0.228558 6.2286 1.79506 4.43350
DIPOLE X Y Z TOTAL
POINT-CHG. -1.288 0.000 0.000 1.288
HYBRID 0.828 -0.000 -0.000 0.828
SUM -0.460 -0.000 -0.000 0.460
ATOMIC ORBITAL ELECTRON POPULATIONS
Atom s px py pz
1 C 1.80762 1.00993 0.47695 0.47695
2 O 1.79506 1.38739 1.52305 1.52305
**********************
* *
* JOB ENDED NORMALLY *
* *
**********************
TOTAL JOB TIME: 0.10 SECONDS
== MOPAC DONE ==
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