CAS Total number of active electrons 12 Total

Изходните данни - CAS Total number of active electrons 12 Total number of active orbitals 10 Number of Alpha electrons 6 Number of Beta electrons 6 Number of configurations 22155. . . . Enter MCSCF program. . . . Изчисляване енергия на Energy state 1 = -227. 7807378372 Full Convergence on CI vector ( 1) EIGENVALUE -0. 22778074 E+03 (1)0. 952 (21)-0. 199 (8389)0. 079 (8262)-0. 072 (2628)-0. 061 (8515)-0. 060 (8261) 0. 059 (8385)-0. 056 (2559)-0. 056 (10)-0. 054 (20)0. 048 (9454)-0. 046 (15)-0. 033 (8458)-0. 031 (666)-0. 031 (67)-0. 030 (6)-0. 030 (8009)-0. 026 (8330)-0. 025 (8328)-0. 025 (2632) 0. 021 . . . . Final one electron symbolic density matrix: 1 2 3 4 1 0. 196131 D+01 2 -0. 561228 D-09 0. 198043 D+01 3 -0. 543162 D-07 -0. 207217 D-08 0. 199636 D+01 4 0. 409563 D-07 0. 547341 D-07 0. 117440 D-08 0. 199805 D+01 5 0. 203391 D-07 0. 148249 D-06 0. 862395 D-08 -0. 429647 D-06 5 0. 190156 D+01 . . . . MCSCF converged. . . . Job cpu time: 0 days 0 hours 3 minutes 24. 0 seconds

Изходните данни - CAS no. active orbitals (n) 4 no. active ELECTRONS (N)= 4. . . . CI Matrix Elements calculated here ITN= 7 Max. It= 64 E= -149. 6406596844 DE=-8. 35 D-09 Acc= 1. 00 D-08 Lan= 0. . . Do an extra-iteration for final printing. . . . Преходно състояние Berny optimization. Search for a saddle point. . . . Eigenvectors required to have negative eigenvalues: CC CO TH CH HC 1 0. 97790 -0. 08756 0. 09499 0. 04098 -0. 12645 DI 1 -0. 09671 Job cpu time: 0 days 0 hours 0 minutes 56. 0 seconds

Изходните данни - CAS Charge = 0 Multiplicity = 2. . . . CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = SECONDARY SPACE = TERTIARY SPACE = NO. OF ORBITALS = 3 NO. OF ELECTRONS = 3 1 8 8 ITN= 2 Max. It= 64 E= -114. 9581714848 DE= 6. 57 D-10 Acc= 1. 00 D-08 Lan= 0. . . Do an extra-iteration for final printing. . . . Final State Averaged Density Matrix 1 2 3 1 0. 155773 D+01 2 0. 111542 D-12 0. 103440 D+01 3 -0. 126762 D-07 0. 109253 D-12 0. 407864 D+00 MCSCF converged. . . . State 2 State 1 Energy difference= -0. 1026049 Job cpu time: 0 days Първо възбудено състояние 0 hours 0 minutes 11. 0 seconds

Изходните данни - CAS Spin-Orbit Integrals for IMat= 1 1 2 3 4 5 1 0. 00000 D+00 2 0. 00000 D+00 3 0. 00000 D+00 4 -0. 86958 D+00 -0. 40702 D+00 0. 00000 D+00 5 0. 00000 D+00 -0. 10380 D+02 0. 00000 D+00. . . . ITN= 26 Max. It= 64 E= -113. 7441753492 DE=-9. 30 D-06 Acc= 1. 00 D-05 Lan= 0. . . Do an extra-iteration for final printing. . . . *************** Spin-Orbit coupling program. *************** Number of configs= 4 1 st state is 1 2 nd state is 2 Transition Spin Density Matrix 1 2 1 0. 158944 D-12 0. 141369 D+01 2 0. 386188 D-01 -0. 158944 D-12 Magnitude in x-direction= 0. 0 cm-1 Job cpu time: 0 days Magnitude in y-direction= 0. 0 cm-1 0 hours 0 minutes 9. 0 Magnitude in z-direction= 63. 5 cm-1 seconds Total magnitude= 63. 5 cm-1 MCSCF converged. Спин-орбитално взаимодействие

Изходните данни - CAS State Average Calculation. The weights are: St. : 1 w. =0. 500000 # St. : 2 w. =0. 500000 # St. : . . . . ITN= 14 Max. It= 64 E= 1. 00 D-08 Lan= 0 -154. 0502715533 DE= 5. 90 D-09 Acc= . . . Do an extra-iteration for final printing Конични сечения Calculation . . . . Gradient Difference/Derivative Coupling. . . . State 2 State 1 Energy difference= -0. 0004784 Derivative Coupling 0. 0012463851 0. 1078615792 -0. 0005979612 -0. 0548058803 -0. 0012813386 -0. 1080059067. . . . Job cpu time: 0 days 0 hours 0. 0750725276 0. 0603342678 -0. 0724838793 1 minutes 35. 0 seconds

Изходните данни - CIS SCF Done: E(RHF) = -113. 832890689 A. U. after 12 cycles Convg = 0. 8267 D-08 -V/T = 2. 0055 S**2 = 0. 0000. . . . Range of M. O. s used for correlation: 1 34. . . . Compute canonical integrals, Len. V= 5932447. . . . E 2= -0. 3228582560 D+00 EUMP 2= -0. 11415574894527 D+03. . . . Max sub-space: 200 roots to seek: 12 dimension of matrix: 416 Iteration 1 Dimension 12 NMult 12 New state 2 was old state 3 New state 3 was old state 4 Excitation Energies [e. V] at current iteration: Root 1 : 3. 853833375488182 Root 2 : 8. 175076369881843 Root 3 : 10. 843839368958520. . . . Изчисляване на UV

Изходните данни - CIS Iteration 8 Dimension 41 NMult 41 Root 1 has converged. Root 2 has converged. Root 3 has converged. Excitation Energies [e. V] at current iteration: Root 1: 3. 700645121660727 Change is -0. 000000011 Root 2: 7. 840807312600316 Change is -0. 0000050180 Root 3: 8. 767150845777678 Change is -0. 00000458026 Convergence achieved on expansion vectors. . . . Изчисляване на ***************************** спектър Excited states from <AA, BB: AA, BB> singles matrix: UV *****************************. . . . Excitation energies and oscillator strengths: Excited State 1: Singlet-A" 3. 7006 e. V 335. 03 nm f=0. 0008 8 -> 9 0. 69112 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -113. 696894476 Job cpu time: 0 days 0 hours 0 minutes 19. 0 seconds

Изходните данни - CIS SCF Done: E(RHF) = -77. 5822564013 A. U. after 10 cycles Convg = 0. 5917 D-08 -V/T = 1. 9556 S**2 = 0. 0000. . . . Range of M. O. s used for correlation: 3 46. . . . Excitation energies and oscillator strengths: Excited State 1: Singlet-B 3 U 10. 2782 e. V 120. 63 nm f=0. 1487 8 -> 10 0. 63635 8 -> 15 -0. 28983 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -77. 2045409041. . . . Excited State 5: Singlet-B 2 G 11. 1389 e. V 111. 31 nm f=0. 0000 8 -> 9 0. 68323 8 -> 16 -0. 16667 The selected state is a singlet Job cpu time: 0 days 0 Повече възбудени състояния hours 0 minutes 34. 0 seconds

Изходните данни - CID SCF Done: E(RHF) = -75. 9076402329 A. U. after 10 cycles Convg = 0. 1868 D-08 -V/T = 1. 9992 S**2 = 0. 0000. . . . Range of M. O. s used for correlation: 2 13. . . . Configuration Interaction with double substitutions ========================== Iterations= 50 Convergence= 0. 100 D-06 Normalization: A(0)=1. . . . DE(CI)= -0. 12835619 D+00 NORM(A)= 0. 10191013 D+01 SIZE-CONSISTENCY CORRECTION: S. C. C. = -0. 37846940 D-02. . . . Job cpu time: 0 days E(CI)= -0. 76035996424 D+02 E(CI, SIZE)= -0. 76039781129 D+02 0 Само двойни hoursвъзбуждания 0 minutes 8. 0 seconds

Изходните данни - CISD SCF Done: E(RHF) = -75. 5858125135 A. U. after 10 cycles Convg = 0. 5361 D-09 -V/T = 2. 0018 S**2 = 0. 0000. . . . Range of M. O. s used for correlation: 2 13. . . . Configuration Interaction with single- and double substitutions ============================. . . . DE(CI)= -0. 12384256 D+00 NORM(A)= 0. 10172438 D+01 SIZE-CONSISTENCY CORRECTION: S. C. C. = -0. 32872965 D-02. . . . Job cpu time: 0 days E(CI)= -0. 75709655078 D+02 E(CI, SIZE)= -0. 75712942060 D+02 Единични и двойни възбуждания 0 hours 0 minutes 7. 0 seconds

Къде е корелационната енергия? DE=0. 194 a. u. = 121. 87 kcal/mol E(CISD)= -76. 20482031 a. u. E(RHF) = -76. 00986871 a. u. E(CID)= DE=0. 001 a. u. = 0. 47 kcal/mol -76. 20407800 a. u. E(CAS(10, 10)) = -76. 14092635 a. u. DE=-0. 064 a. u. = E(MP 2) = -76. 19598795 a. u. -40. 09 kcal/mol

GVB-Методи There are 9 symmetry adapted basis functions of A 1 symmetry. There are 1 symmetry adapted basis functions of A 2 symmetry. There are 3 symmetry adapted basis functions of B 1 symmetry. There are 5 symmetry adapted basis functions of B 2 symmetry. . . . Separated pair information: Pair NOrb Root Coefficient(Orbital) 1 2 1 0. 900000( 3) -0. 100000( 5) 2 2 1 0. 900000( 2) -0. 100000( 6). . . . Configuration Interaction with single- and double substitutions OCBSE shell sequence: 1 2 3 4 5 6 Shell Orbitals 1 1 2 4 7 3 3 4 5 5 2 6 6. . . . Generalized SCF program final output: FINAL ENERGIES FOR THIS RUN: ELECTRONIC ENERGY. . -45. 1045643205 NUCLEAR REPULSION ENERGY. . 6. 1626362067 TOTAL ENERGY. . . -38. 9419281138 SQCDF = 0. 196 D-10 CONVERGENCE CRITERION = 0. 100 D-09 ITERATION NO = 1 MAX NO ITERATIONS = 64