Working directory : /state/partition1/1192712/molpro.CH1mqJAZO4/ Global scratch directory : /state/partition1/1192712/molpro.CH1mqJAZO4/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1192712/molpro.CH1mqJAZO4/ id : irsamc Nodes nprocs compute-14-5.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.00 sec ***,CH3NO, CASPT3(8,6)/aug-cc-pVTZ S0,1A" calculation (nO, nN, piNO, pi*NO, sigmaNO, memory,2000,m file,2,nitroso_sa2cas6_avtz_1as.wfu GEOMTYP=xyz BOHR GEOMETRY={ 6 CC3/aug-cc-pVTZ S1 optimised geometry C 1.86306273 0.00000000 -1.06035094 N 0.00638693 0.00000000 1.02546010 O -2.26923072 0.00000000 0.47699489 H 3.72600129 0.00000000 -0.21094854 H 1.58491147 1.68964774 -2.20977225 H 1.58491147 -1.68964774 -2.20977225} BASIS=AVTZ INT {MULTI occ,11,3 closed,7,1 wf,24,1,0 wf,24,2,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,24,1,0} {RS3,shift=0.3 wf,24,2,0} {RS3,shift=0.3,ipea=0.25 wf,24,1,0} {RS3,shift=0.3,ipea=0.25 wf,24,2,0} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * CH3NO, CASPT3(8,6)/aug-cc-pVTZ S0,1A" calculation (nO, nN, piNO, pi*NO 64 bit serial version DATE: 10-Dec-21 TIME: 22:34:20 ********************************************************************************************************************************** SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1 ********************************************************************************************************************************** Memory per process: 2000 MW Total memory per node: 2000 MW GA preallocation disabled GA check disabled Variable memory set to 2000.0 MW Permanent file 2 nitroso_sa2cas6_avtz_1as.wfu assigned. Implementation=df Size= 22.09 MB PROGRAM * RESTART Reading variables from file 2 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 24.00000000 _PROGRAM = MULTI _DMX(1:2) = 0.73955212 0.74081461 _DMY(2) = 0.00000000 _DMZ(1:2) = -0.62565992 -0.58972350 _DMX_SCF = 0.49249772 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.57290076 _HOMO = 10.10000000 _EHOMO = -0.30156529 _LUMO = 3.20000000 _ELUMO = 0.22712302 _ENERGY(1:2) = -168.97825049 -168.91087926 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -168.94456488 _ENUC = 69.32405400 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2142.20000000 _STATUS = 1.00000000 _DATE = 21-Oct-21 _LASTORB = MCSCF _PGROUP = Cs _TIME = 08:59:21 _DMX_CC(1:2) = -8.19901511 -8.19901511 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = 5.49879157 5.49879157 _DMX_NUC(1:2) = -0.03493664 -0.03493664 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = 0.00158114 0.00158114 _SYM_CATION = 1.00000000 _TRDMX = -0.00000000 _TRDMY = 0.11855668 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 11 22.09 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.11 0.01 REAL TIME * 0.17 SEC DISK USED * 33.57 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry N S aug-cc-pVTZ selected for orbital group 2 Library entry N P aug-cc-pVTZ selected for orbital group 2 Library entry N D aug-cc-pVTZ selected for orbital group 2 Library entry N F aug-cc-pVTZ selected for orbital group 2 Library entry O S aug-cc-pVTZ selected for orbital group 3 Library entry O P aug-cc-pVTZ selected for orbital group 3 Library entry O D aug-cc-pVTZ selected for orbital group 3 Library entry O F aug-cc-pVTZ selected for orbital group 3 Library entry H S aug-cc-pVTZ selected for orbital group 4 Library entry H P aug-cc-pVTZ selected for orbital group 4 Library entry H D aug-cc-pVTZ selected for orbital group 4 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group Cs ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 1.863062730 0.000000000 -1.060350940 2 N 7.00 0.006386930 0.000000000 1.025460100 3 O 8.00 -2.269230720 0.000000000 0.476994890 4 H 1.00 3.726001290 0.000000000 -0.210948540 5 H 1.00 1.584911470 1.689647740 -2.209772250 6 H 1.00 1.584911470 -1.689647740 -2.209772250 Bond lengths in Bohr (Angstrom) 1-2 2.792463558 1-4 2.047443410 1-5 2.062388653 1-6 2.062388653 2-3 2.340779737 ( 1.477708077) ( 1.083460393) ( 1.091369075) ( 1.091369075) ( 1.238687292) Bond angles 1-2-3 118.12286123 2-1-4 107.16324044 2-1-5 109.06361380 2-1-6 109.06361380 4-1-5 110.72768632 4-1-6 110.72768632 5-1-6 110.02304476 NUCLEAR CHARGE: 24 NUMBER OF PRIMITIVE AOS: 282 NUMBER OF SYMMETRY AOS: 249 NUMBER OF CONTRACTIONS: 207 ( 129A' + 78A" ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A' + 0A" ) NUMBER OF OUTER CORE ORBITALS: 3 ( 3A' + 0A" ) NUMBER OF VALENCE ORBITALS: 15 ( 11A' + 4A" ) NUCLEAR REPULSION ENERGY 69.32405400 Eigenvalues of metric 1 0.450E-04 0.721E-04 0.155E-03 0.366E-03 0.470E-03 0.767E-03 0.101E-02 0.129E-02 2 0.914E-04 0.837E-03 0.143E-02 0.190E-02 0.396E-02 0.460E-02 0.510E-02 0.640E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 700.449 MB (compressed) written to integral file ( 61.8%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 117408681. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 8 SEGMENT LENGTH: 15998580 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 141705691. AND WROTE 115890432. INTEGRALS IN 335 RECORDS. CPU TIME: 1.34 SEC, REAL TIME: 2.01 SEC SORT2 READ 115890432. AND WROTE 117408681. INTEGRALS IN 2672 RECORDS. CPU TIME: 1.29 SEC, REAL TIME: 1.77 SEC FILE SIZES: FILE 1: 731.6 MBYTE, FILE 4: 1405.1 MBYTE, TOTAL: 2136.8 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 599.39 500 700 610 900 950 970 1002 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 11 22.09 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 7.30 7.18 0.01 REAL TIME * 9.35 SEC DISK USED * 2.01 GB ********************************************************************************************************************************** PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019) Number of closed-shell orbitals: 8 ( 7 1 ) Number of active orbitals: 6 ( 4 2 ) Number of external orbitals: 193 ( 118 75 ) State symmetry 1 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 57 (113 determinants, 225 intermediate states) State symmetry 2 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=2 Number of states: 1 Number of CSFs: 48 (112 determinants, 225 intermediate states) Molecular orbitals read from record 2142.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2142.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 1553 ( 30 closed/active, 901 closed/virtual, 0 active/active, 622 active/virtual ) Total number of variables: 1778 Second-order MCSCF: L-BFGS accelerated ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 4 4 0 -168.94456488 -168.94456488 0.00000000 0.00000000 0.00000000 0.00000000 0.37E-09 1.58 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.14E-10) Final energy: -168.94456488 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99833 2.1 2.00000 0.00000 2 1 s 0.99895 3.1 2.00000 0.00000 1 1 s 1.00061 4.1 2.00000 0.00000 2 2 s 0.36750 3 2 s 0.79262 5.1 2.00000 0.00000 1 2 s 0.59049 2 2 s 0.43587 3 2 s -0.48652 5 1 s 0.29616 6.1 2.00000 0.00000 1 2 s -0.44287 1 1 px -0.27739 1 1 pz 0.33914 2 2 s 0.51066 4 1 s -0.33323 5 1 s -0.51633 7.1 2.00000 0.00000 1 1 px 0.52212 1 1 pz 0.43925 4 1 s 0.70950 4 3 s -0.37349 5 1 s -0.47107 8.1 1.00000 0.00000 2 2 s -0.46239 2 1 px 0.29480 2 1 pz -0.48556 3 1 px -0.25657 3 1 pz -0.47750 9.1 1.00000 0.00000 2 1 px -0.51256 2 1 pz -0.40422 3 1 px 0.67809 10.1 1.00000 0.00000 2 1 pz -0.50729 3 1 pz 0.81572 11.1 1.00000 0.00000 2 2 s -0.66002 2 4 s -0.45157 2 5 s -0.34345 2 1 px 1.01860 2 1 pz 0.33735 3 2 s 0.51705 3 4 s 0.51138 3 5 s 0.38014 3 1 px 1.08475 3 1 pz 0.25104 1.2 2.00000 0.00000 1 1 py 0.67705 5 1 s 0.84093 5 3 s -0.41967 2.2 1.00000 0.00000 2 1 py 0.53867 3 1 py 0.71933 3.2 1.00000 0.00000 2 1 py 0.83648 3 1 py -0.70039 CI Coefficients of symmetry 1 ============================= 2220 20 0.95958477 2220 02 -0.20776557 2200 22 -0.07325495 2022 20 -0.06310113 2a2b ba -0.05950946 2b2a ab -0.05950946 2220 ba -0.05654867 2220 ab 0.05654867 Energy: -168.97825049 CI Coefficients of symmetry 2 ============================= 22a0 2b 0.68277889 22b0 2a -0.68277889 b220 a2 0.11302370 a220 b2 -0.11302370 2a20 b2 -0.08000943 2b20 a2 0.08000943 22b0 a2 -0.06034157 22a0 b2 0.06034157 Energy: -168.91087926 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -168.978250494990 Nuclear energy 69.32405400 Kinetic energy 168.69568207 One electron energy -367.36361100 Two electron energy 129.06130651 Virial ratio 2.00167502 !MCSCF STATE 1.1 Dipole moment 0.73955212 0.00000000 -0.62565992 Dipole moment /Debye 1.87975399 0.00000000 -1.59026890 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -168.910879257678 Nuclear energy 69.32405400 Kinetic energy 168.90334501 One electron energy -367.54347104 Two electron energy 129.30853778 Virial ratio 2.00004461 !MCSCF STATE 1.2 Dipole moment 0.74081461 0.00000000 -0.58972350 Dipole moment /Debye 1.88296293 0.00000000 -1.49892763 State-averaged charge density matrix saved on record 2142.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1|DMX|1.1> 0.739552117567 au = 1.879753986569 Debye !MCSCF expec <1.2|DMX|1.2> 0.740814614549 au = 1.882962933820 Debye !MCSCF expec <1.1|DMZ|1.1> -0.625659922253 au = -1.590268900805 Debye !MCSCF expec <1.2|DMZ|1.2> -0.589723500460 au = -1.498927627455 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMY|1.2> 0.118556680713 au = 0.301341025077 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.63148 3 1 s 0.99833 2.1 2.00000 -15.64020 2 1 s 0.99895 3.1 2.00000 -11.27802 1 1 s 1.00061 4.1 2.00000 -1.27432 2 2 s 0.36750 3 2 s 0.79262 5.1 2.00000 -1.06993 1 2 s 0.59049 2 2 s 0.43587 3 2 s -0.48652 5 1 s 0.29616 6.1 2.00000 -0.80607 1 2 s -0.44287 1 1 px -0.27739 1 1 pz 0.33914 2 2 s 0.51066 4 1 s -0.33323 5 1 s -0.51633 7.1 2.00000 -0.60415 1 1 px 0.52212 1 1 pz 0.43925 4 1 s 0.70950 4 3 s -0.37349 5 1 s -0.47107 8.1 1.97339 -0.90309 2 2 s -0.35551 2 1 px 0.57017 3 1 px -0.65816 9.1 1.96495 -0.61450 2 2 s -0.25931 2 1 pz -0.55212 3 1 px 0.31296 3 1 pz -0.58877 10.1 1.52522 -0.29828 2 1 pz -0.59127 3 1 pz 0.73466 11.1 0.03036 0.77237 2 2 s -0.66064 2 4 s -0.45136 2 5 s -0.34338 2 1 px 1.01960 2 1 pz 0.33720 3 2 s 0.51685 3 4 s 0.51158 3 5 s 0.38014 3 1 px 1.08343 3 1 pz 0.25144 1.2 2.00000 -0.60406 1 1 py 0.67705 5 1 s 0.84093 5 3 s -0.41967 2.2 1.91690 -0.56830 2 1 py 0.51301 3 1 py 0.74027 3.2 0.58918 -0.01052 2 1 py 0.85246 3 1 py -0.67822 Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 2220 20 0.95500935 2220 02 -0.20325257 2220 ab 0.09206766 2220 ba -0.09206766 2200 22 -0.07756724 0222 20 -0.07053817 a22b ba 0.06307602 b22a ab 0.06307602 Energy: -168.97825049 CI Coefficients of symmetry 2 ============================= 22a0 2b 0.67816836 22b0 2a -0.67816836 2b20 a2 0.14058209 2a20 b2 -0.14058209 2b20 2a 0.09083883 2a20 2b -0.09083883 02b2 2a 0.05040833 02a2 2b -0.05040833 Energy: -168.91087926 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 626.14 500 700 610 900 950 970 1002 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 22.09 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 10.01 2.71 7.18 0.01 REAL TIME * 12.39 SEC DISK USED * 2.01 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 24 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 50 conf 57 CSFs N elec internal: 655 conf 920 CSFs N-1 el internal: 1326 conf 3210 CSFs N-2 el internal: 1521 conf 6094 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 3 ( 3 0 ) Number of closed-shell orbitals: 5 ( 4 1 ) Number of active orbitals: 6 ( 4 2 ) Number of external orbitals: 193 ( 118 75 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.98 sec, npass= 1 Memory used: 1.74 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -168.97825049 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.13D-01 Number of N-2 electron functions: 121 Number of N-1 electron functions: 3210 Number of internal configurations: 484 Number of singly external configurations: 310238 Number of doubly external configurations: 1139400 Total number of contracted configurations: 1450122 Total number of uncontracted configurations: 57520916 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.34D+00 FXMAX= 0.90D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 69.32405400 Core energy: -166.19247559 Zeroth-order valence energy: -13.63934402 Zeroth-order total energy: -110.50776561 First-order energy: -58.47048488 Diagonal Coupling coefficients finished. Storage: 398054 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 238519 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.02673594 -0.00802078 -168.98627128 -0.00802078 -0.48416197 0.27D-01 0.87D-01 1.60 2 1 1 1.11466219 -0.52138316 -169.49963366 -0.51336238 0.00019173 0.24D-03 0.12D-03 1.85 3 1 1 1.11540529 -0.52291001 -169.50116050 -0.00152685 -0.00105853 0.77D-05 0.13D-05 2.09 4 1 1 1.11551041 -0.52297157 -169.50122207 -0.00006157 0.00000966 0.25D-06 0.64D-07 2.34 5 1 1 1.11553236 -0.52297915 -169.50122965 -0.00000758 -0.00002606 0.12D-07 0.18D-08 2.59 6 1 1 1.11553440 -0.52297982 -169.50123031 -0.00000067 0.00000020 0.60D-09 0.10D-09 2.83 7 1 1 1.11553519 -0.52298004 -169.50123053 -0.00000022 -0.00000091 0.37D-10 0.44D-11 3.08 Energies without level shift correction: 7 1 1 1.11553519 -0.48831948 -169.46656998 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00362501 0.00143646 Space S -0.09329433 0.02702893 Space P -0.39140013 0.08706981 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.3% S 4.9% 2.6% P 0.6% 29.5% 8.8% Initialization: 50.3% Other: 2.9% Total CPU: 3.1 seconds ===================================== gnormi= 1.00143646 gnorms= 0.02702893 gnormp= 0.08706981 gnorm= 1.11553519 ecorri= -0.00362501 ecorrs= -0.09329433 ecorrp= -0.39140013 ecorr= -0.52298004 Reference coefficients greater than 0.0500000 ============================================= 22222220220 0.9550093 22222220202 -0.2032527 222222202/\ 0.1302029 2222/22\2/\ -0.1034598 22222200222 -0.0775681 22220222220 -0.0705382 RESULTS FOR STATE 1.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00143646 -0.00362501 0.51521536 Singles 0.02702893 -0.09329431 -0.19983256 Pairs 0.08706981 -0.39140012 -0.83836284 Total 1.11553519 -0.48831943 -0.52298004 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.97825049 Nuclear energy 69.32405400 Kinetic energy 169.08906547 One electron energy -367.12143302 Two electron energy 128.29614849 Virial quotient -1.00243756 Correlation energy -0.52298004 !RSPT2 STATE 1.1 Energy -169.501230533164 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.73445451 0.00000000 -0.61911797 Dipole moment /Debye 1.86679715 0.00000000 -1.57364091 !RSPT expec <1.1|H|1.1> -169.466094865664 Correlation energy -0.54420759 !RSPT3 STATE 1.1 Energy -169.522458082819 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 626.14 500 700 610 900 950 970 1002 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 22.09 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 18.86 8.84 2.71 7.18 0.01 REAL TIME * 21.75 SEC DISK USED * 2.01 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 2 Singlet Number of electrons: 24 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 40 conf 48 CSFs N elec internal: 655 conf 920 CSFs N-1 el internal: 1326 conf 3210 CSFs N-2 el internal: 1281 conf 5888 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 3 ( 3 0 ) Number of closed-shell orbitals: 5 ( 4 1 ) Number of active orbitals: 6 ( 4 2 ) Number of external orbitals: 193 ( 118 75 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -168.91087926 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.15D-01 Number of N-2 electron functions: 121 Number of N-1 electron functions: 3210 Number of internal configurations: 436 Number of singly external configurations: 309292 Number of doubly external configurations: 1139400 Total number of contracted configurations: 1449128 Total number of uncontracted configurations: 55620944 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D+00 FXMAX= 0.90D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 69.32405400 Core energy: -166.19247559 Zeroth-order valence energy: -13.03483888 Zeroth-order total energy: -109.90326048 First-order energy: -59.00761878 Diagonal Coupling coefficients finished. Storage: 391316 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 238203 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.03656359 -0.01096908 -168.92184834 -0.01096908 -0.50196234 0.37D-01 0.88D-01 0.11 2 1 1 1.12527505 -0.54013094 -169.45101019 -0.52916186 0.00009047 0.38D-03 0.14D-03 0.35 3 1 1 1.12582189 -0.54189665 -169.45277590 -0.00176571 -0.00124653 0.12D-04 0.19D-05 0.60 4 1 1 1.12602048 -0.54199569 -169.45287495 -0.00009904 0.00001110 0.42D-06 0.93D-07 0.83 5 1 1 1.12605043 -0.54200612 -169.45288538 -0.00001043 -0.00003343 0.22D-07 0.28D-08 1.07 6 1 1 1.12605451 -0.54200743 -169.45288668 -0.00000131 0.00000032 0.12D-08 0.17D-09 1.32 7 1 1 1.12605573 -0.54200777 -169.45288703 -0.00000035 -0.00000127 0.80D-10 0.71D-11 1.57 8 1 1 1.12605587 -0.54200781 -169.45288707 -0.00000004 0.00000001 0.56D-11 0.50D-12 1.81 Energies without level shift correction: 8 1 1 1.12605587 -0.50419105 -169.41507031 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00211393 0.00083805 Space S -0.11016044 0.03719662 Space P -0.39191668 0.08802120 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.1% S 9.4% 4.4% P 1.1% 58.6% 17.7% Initialization: 3.3% Other: 4.4% Total CPU: 1.8 seconds ===================================== gnormi= 1.00083805 gnorms= 0.03719662 gnormp= 0.08802120 gnorm= 1.12605587 ecorri= -0.00211393 ecorrs= -0.11016044 ecorrp= -0.39191668 ecorr= -0.54200781 Reference coefficients greater than 0.0500000 ============================================= 222222/022\ 0.9590749 22222/202\2 -0.1988130 22222/2022\ -0.1284656 2222/2/\2\2 -0.0735023 222202/222\ -0.0712882 2222/\2/22\ -0.0526991 2222//2\22\ -0.0518831 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00083805 -0.00211393 0.53746276 Singles 0.03719662 -0.11016039 -0.23684596 Pairs 0.08802120 -0.39191666 -0.84262462 Total 1.12605587 -0.50419097 -0.54200781 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.91087926 Nuclear energy 69.32405400 Kinetic energy 169.19917562 One electron energy -367.15420082 Two electron energy 128.37725976 Virial quotient -1.00149948 Correlation energy -0.54200781 !RSPT2 STATE 1.2 Energy -169.452887068296 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.73167647 0.00000000 -0.59730941 Dipole moment /Debye 1.85973608 0.00000000 -1.51820908 !RSPT expec <1.2|H|1.2> -169.401114877732 Correlation energy -0.55203270 !RSPT3 STATE 1.2 Energy -169.462911959766 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 626.14 500 700 610 900 950 970 1002 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 22.09 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 26.38 7.52 8.84 2.71 7.18 0.01 REAL TIME * 29.67 SEC DISK USED * 2.01 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 24 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 50 conf 57 CSFs N elec internal: 655 conf 920 CSFs N-1 el internal: 1326 conf 3210 CSFs N-2 el internal: 1521 conf 6094 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 3 ( 3 0 ) Number of closed-shell orbitals: 5 ( 4 1 ) Number of active orbitals: 6 ( 4 2 ) Number of external orbitals: 193 ( 118 75 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -168.97825049 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.13D-01 Number of N-2 electron functions: 121 Number of N-1 electron functions: 3210 Number of internal configurations: 484 Number of singly external configurations: 310238 Number of doubly external configurations: 1139400 Total number of contracted configurations: 1450122 Total number of uncontracted configurations: 57520916 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.34D+00 FXMAX= 0.90D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 69.32405400 Core energy: -166.19247559 Zeroth-order valence energy: -9.21561272 Zeroth-order total energy: -106.08403431 First-order energy: -62.89421618 Diagonal Coupling coefficients finished. Storage: 398054 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 238519 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.02568963 -0.00770689 -168.98595739 -0.00770689 -0.48225580 0.26D-01 0.86D-01 0.12 2 1 1 1.11322847 -0.51905209 -169.49730259 -0.51134520 0.00013619 0.22D-03 0.11D-03 0.37 3 1 1 1.11393947 -0.52052908 -169.49877958 -0.00147699 -0.00102382 0.70D-05 0.13D-05 0.61 4 1 1 1.11404248 -0.52058846 -169.49883896 -0.00005938 0.00000733 0.21D-06 0.60D-07 0.85 5 1 1 1.11406297 -0.52059552 -169.49884601 -0.00000705 -0.00002462 0.98D-08 0.17D-08 1.10 6 1 1 1.11406495 -0.52059616 -169.49884665 -0.00000064 0.00000009 0.44D-09 0.91D-10 1.34 7 1 1 1.11406565 -0.52059636 -169.49884685 -0.00000020 -0.00000084 0.25D-10 0.38D-11 1.59 Energies without level shift correction: 7 1 1 1.11406565 -0.48637666 -169.46462716 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00354515 0.00136501 Space S -0.09214703 0.02604635 Space P -0.39068449 0.08665429 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.6% S 8.8% 4.4% P 1.3% 59.1% 15.7% Initialization: 4.4% Other: 5.7% Total CPU: 1.6 seconds ===================================== gnormi= 1.00136501 gnorms= 0.02604635 gnormp= 0.08665429 gnorm= 1.11406565 ecorri= -0.00354515 ecorrs= -0.09214703 ecorrp= -0.39068449 ecorr= -0.52059636 Reference coefficients greater than 0.0500000 ============================================= 22222220220 0.9550093 22222220202 -0.2032527 222222202/\ 0.1302029 2222/22\2/\ -0.1034598 22222200222 -0.0775681 22220222220 -0.0705382 RESULTS FOR STATE 1.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00136501 -0.00354514 0.51300717 Singles 0.02604635 -0.09214700 -0.19726028 Pairs 0.08665429 -0.39068447 -0.83634324 Total 1.11406565 -0.48637661 -0.52059636 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.97825049 Nuclear energy 69.32405400 Kinetic energy 169.08040770 One electron energy -367.11284084 Two electron energy 128.28993999 Virial quotient -1.00247479 Correlation energy -0.52059636 !RSPT2 STATE 1.1 Energy -169.498846851268 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.73452891 0.00000000 -0.61859081 Dipole moment /Debye 1.86698626 0.00000000 -1.57230102 !RSPT expec <1.1|H|1.1> -169.466603728713 Correlation energy -0.54405759 !RSPT3 STATE 1.1 Energy -169.522308080552 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 626.14 500 700 610 900 950 970 1002 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 22.09 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 33.73 7.34 7.52 8.84 2.71 7.18 0.01 REAL TIME * 37.38 SEC DISK USED * 2.01 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 2 Singlet Number of electrons: 24 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 40 conf 48 CSFs N elec internal: 655 conf 920 CSFs N-1 el internal: 1326 conf 3210 CSFs N-2 el internal: 1281 conf 5888 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 3 ( 3 0 ) Number of closed-shell orbitals: 5 ( 4 1 ) Number of active orbitals: 6 ( 4 2 ) Number of external orbitals: 193 ( 118 75 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -168.91087926 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.15D-01 Number of N-2 electron functions: 121 Number of N-1 electron functions: 3210 Number of internal configurations: 436 Number of singly external configurations: 309292 Number of doubly external configurations: 1139400 Total number of contracted configurations: 1449128 Total number of uncontracted configurations: 55620944 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D+00 FXMAX= 0.90D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 69.32405400 Core energy: -166.19247559 Zeroth-order valence energy: -8.82612488 Zeroth-order total energy: -105.69454648 First-order energy: -63.21633278 Diagonal Coupling coefficients finished. Storage: 391316 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 238203 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.03118486 -0.00935546 -168.92023472 -0.00935546 -0.49315771 0.31D-01 0.86D-01 0.11 2 1 1 1.11792588 -0.52920562 -169.44008488 -0.51985017 0.00006619 0.29D-03 0.12D-03 0.35 3 1 1 1.11838474 -0.53077371 -169.44165297 -0.00156808 -0.00111618 0.85D-05 0.15D-05 0.60 4 1 1 1.11854513 -0.53085480 -169.44173405 -0.00008109 0.00000992 0.27D-06 0.73D-07 0.84 5 1 1 1.11856910 -0.53086305 -169.44174231 -0.00000826 -0.00002812 0.13D-07 0.20D-08 1.08 6 1 1 1.11857190 -0.53086395 -169.44174321 -0.00000090 0.00000027 0.60D-09 0.12D-09 1.33 7 1 1 1.11857277 -0.53086420 -169.44174346 -0.00000024 -0.00000099 0.35D-10 0.45D-11 1.57 Energies without level shift correction: 7 1 1 1.11857277 -0.49529237 -169.40617162 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00201240 0.00072768 Space S -0.10459362 0.03176280 Space P -0.38868635 0.08608229 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.6% S 8.3% 5.1% P 1.3% 58.6% 16.6% Initialization: 4.5% Other: 5.1% Total CPU: 1.6 seconds ===================================== gnormi= 1.00072768 gnorms= 0.03176280 gnormp= 0.08608229 gnorm= 1.11857277 ecorri= -0.00201240 ecorrs= -0.10459362 ecorrp= -0.38868635 ecorr= -0.53086420 Reference coefficients greater than 0.0500000 ============================================= 222222/022\ 0.9590749 22222/202\2 -0.1988130 22222/2022\ -0.1284656 2222/2/\2\2 -0.0735023 222202/222\ -0.0712882 2222/\2/22\ -0.0526991 2222//2\22\ -0.0518831 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00072768 -0.00201239 0.52655030 Singles 0.03176280 -0.10459359 -0.22421101 Pairs 0.08608229 -0.38868634 -0.83320348 Total 1.11857277 -0.49529232 -0.53086420 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.91087926 Nuclear energy 69.32405400 Kinetic energy 169.20614059 One electron energy -367.18610344 Two electron energy 128.42030598 Virial quotient -1.00139240 Correlation energy -0.53086420 !RSPT2 STATE 1.2 Energy -169.441743455096 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.73402538 0.00000000 -0.59610931 Dipole moment /Debye 1.86570641 0.00000000 -1.51515875 !RSPT expec <1.2|H|1.2> -169.403083135721 Correlation energy -0.55056588 !RSPT3 STATE 1.2 Energy -169.461445142304 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 626.14 500 700 610 900 950 970 1002 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 22.09 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 41.03 7.30 7.34 7.52 8.84 2.71 7.18 0.01 REAL TIME * 45.03 SEC DISK USED * 2.01 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -169.461445142304 RS3 RS3 RS3 RS3 MULTI -169.46144514 -169.52230808 -169.46291196 -169.52245808 -168.91087926 ********************************************************************************************************************************** Molpro calculation terminated