Working directory : /state/partition2/1192228/molpro.Q9HJoDh7du/ Global scratch directory : /state/partition2/1192228/molpro.Q9HJoDh7du/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1192228/molpro.Q9HJoDh7du/ 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= 0.01 sec ***,cyclopropene, CASPT3(8,8)/aug-cc-pVTZ 1A1, 1B1 calculation memory,2000,m file,2,cyclopropene_cas8_avtz_1b1.wfu GEOMTYP=xyz BOHR GEOMETRY={ 7 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 0.00000000 -1.66820880 C 0.00000000 1.22523906 0.90681419 C 0.00000000 -1.22523906 0.90681419 H 1.72255446 0.00000000 -2.77881149 H -1.72255446 0.00000000 -2.77881149 H 0.00000000 2.97844519 1.92076771 H 0.00000000 -2.97844519 1.92076771} BASIS=AVTZ INT {MULTI occ,7,2,5,1 closed,4,1,2,0 wf,22,1,0 wf,22,2,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,22,1,0} {RS3,shift=0.3 wf,22,2,0} {RS3,shift=0.3,ipea=0.25 wf,22,1,0} {RS3,shift=0.3,ipea=0.25 wf,22,2,0} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.10 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * cyclopropene, CASPT3(8,8)/aug-cc-pVTZ 1A1, 1B1 calculation 64 bit serial version DATE: 08-Dec-21 TIME: 11:27:25 ********************************************************************************************************************************** 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 cyclopropene_cas8_avtz_1b1.wfu assigned. Implementation=df Size= 21.84 MB PROGRAM * RESTART Reading variables from file 2 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 22.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = 0.24416947 -0.64479810 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.20421601 _HOMO = 2.20000000 _EHOMO = -0.30521644 _LUMO = 1.40000000 _ELUMO = 0.32331136 _ENERGY(1:2) = -115.95856426 -115.68352603 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -115.82104514 _ENUC = 63.86106431 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2142.20000000 _STATUS = 1.00000000 _DATE = 06-Oct-21 _LASTORB = MCSCF _PGROUP = C2v _TIME = 16:29:08 _DMX_CC(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = 3.65168056 3.65168056 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -0.84357008 -0.84357008 _SYM_CATION = 2.00000000 _TRDMX = -0.24604543 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 11 21.84 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.01 REAL TIME * 0.21 SEC DISK USED * 33.32 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 H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 0.000000000 -1.668208800 2 C 6.00 0.000000000 1.225239060 0.906814190 3 C 6.00 0.000000000 -1.225239060 0.906814190 4 H 1.00 1.722554460 0.000000000 -2.778811490 5 H 1.00 -1.722554460 0.000000000 -2.778811490 6 H 1.00 0.000000000 2.978445190 1.920767710 7 H 1.00 0.000000000 -2.978445190 1.920767710 Bond lengths in Bohr (Angstrom) 1-2 2.851658141 1-3 2.851658141 1-4 2.049544389 1-5 2.049544389 2-3 2.450478120 ( 1.509032502) ( 1.509032502) ( 1.084572183) ( 1.084572183) ( 1.296737177) 2-6 2.025298367 3-7 2.025298367 ( 1.071741741) ( 1.071741741) Bond angles 1-2-3 64.55411256 1-2-6 145.48850474 1-3-2 64.55411256 1-3-7 145.48850474 2-1-3 50.89177488 2-1-4 119.29531035 2-1-5 119.29531035 2-3-7 149.95738270 3-1-4 119.29531035 3-1-5 119.29531035 3-2-6 149.95738270 4-1-5 114.37687323 NUCLEAR CHARGE: 22 NUMBER OF PRIMITIVE AOS: 309 NUMBER OF SYMMETRY AOS: 274 NUMBER OF CONTRACTIONS: 230 ( 81A1 + 50B1 + 64B2 + 35A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 3 ( 2A1 + 0B1 + 1B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 16 ( 7A1 + 3B1 + 5B2 + 1A2 ) NUCLEAR REPULSION ENERGY 63.86106431 Eigenvalues of metric 1 0.275E-04 0.477E-04 0.641E-04 0.137E-03 0.602E-03 0.883E-03 0.949E-03 0.103E-02 2 0.922E-04 0.542E-03 0.715E-03 0.269E-02 0.352E-02 0.445E-02 0.610E-02 0.686E-02 3 0.134E-04 0.158E-04 0.911E-04 0.241E-03 0.428E-03 0.919E-03 0.114E-02 0.141E-02 4 0.530E-03 0.190E-02 0.413E-02 0.537E-02 0.838E-02 0.106E-01 0.119E-01 0.269E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 592.445 MB (compressed) written to integral file ( 64.4%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 89908141. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 15995515 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 115011345. AND WROTE 88425028. INTEGRALS IN 255 RECORDS. CPU TIME: 1.90 SEC, REAL TIME: 2.95 SEC SORT2 READ 88425028. AND WROTE 89908141. INTEGRALS IN 2260 RECORDS. CPU TIME: 1.68 SEC, REAL TIME: 2.23 SEC FILE SIZES: FILE 1: 623.7 MBYTE, FILE 4: 1069.6 MBYTE, TOTAL: 1693.3 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 490.16 500 700 610 900 950 970 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 21.84 500 610 700 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 * 8.64 8.51 0.01 REAL TIME * 12.33 SEC DISK USED * 1.60 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: 7 ( 4 1 2 0 ) Number of active orbitals: 8 ( 3 1 3 1 ) Number of external orbitals: 215 ( 74 48 59 34 ) State symmetry 1 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 480 (1268 determinants, 4900 intermediate states) State symmetry 2 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=2 Number of states: 1 Number of CSFs: 420 (1200 determinants, 4900 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: 962 ( 19 closed/active, 462 closed/virtual, 0 active/active, 481 active/virtual ) Total number of variables: 3430 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 13 36 0 -115.82104514 -115.82104514 -0.00000000 0.00003510 0.00000000 0.00000001 0.18E-07 1.23 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.38E-08) Final energy: -115.82104514 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 1.00035 2.1 2.00000 0.00000 2 1 s 0.99993 3.1 2.00000 0.00000 1 2 s 0.65583 1 1 pz -0.30346 4 1 s 0.65492 4 3 s -0.30790 6 1 s 0.27599 4.1 2.00000 0.00000 1 2 s 0.27313 2 2 s -0.55715 2 1 py -0.38148 4 1 s 0.30243 6 1 s -0.69970 6 3 s 0.31955 5.1 1.00000 0.00000 1 1 pz -0.25250 2 2 s -0.65337 2 4 s 0.32947 2 1 py 0.75252 6.1 1.00000 0.00000 1 2 s -0.33449 1 1 pz -0.49341 2 1 pz 0.69831 2 1 py -0.34634 7.1 1.00000 0.00000 1 2 s -0.89738 1 4 s -0.48092 1 5 s -0.31769 1 1 pz -1.09377 1 3 pz -0.46233 2 2 s 0.60275 2 4 s 0.93935 2 5 s 0.28475 2 1 pz -1.00893 4 2 s -0.27172 4 3 s -0.56525 1.2 2.00000 0.00000 1 1 px 0.68229 4 1 s 0.86665 4 3 s -0.37940 2.2 1.00000 0.00000 2 1 px 0.85946 1.3 2.00000 0.00000 2 1 s 1.00059 2.3 2.00000 0.00000 2 2 s 0.67162 2 4 s 0.33537 2 1 py 0.38517 6 1 s 0.72463 6 3 s -0.30981 3.3 1.00000 0.00000 1 1 py 0.71208 2 1 pz -0.53985 6 1 s -0.35936 4.3 1.00000 0.00000 1 1 py 0.95334 2 5 s -0.46094 2 1 py -0.45004 2 1 pz 1.19325 5.3 1.00000 0.00000 1 1 py -0.41969 2 2 s 1.46334 2 1 py -1.45974 2 2 py -0.40484 2 2 d1- -0.29438 6 1 s -0.35711 6 2 s 0.51913 6 3 s 0.33350 6 2 py -0.25299 1.4 1.00000 0.00000 2 1 px 0.98422 2 3 px 0.25325 CI Coefficients of symmetry 1 ============================= 220 2 200 0 0.96145035 220 0 200 2 -0.15903471 220 2 020 0 -0.07582491 220 2 ab0 0 -0.05146739 220 2 ba0 0 0.05146739 Energy: -115.95856426 CI Coefficients of symmetry 2 ============================= 220 2 b00 a -0.68624051 220 2 a00 b 0.68624051 2b0 a 200 2 -0.08360058 2a0 b 200 2 0.08360058 220 2 0a0 b 0.07337425 220 2 0b0 a -0.07337425 Energy: -115.68352603 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -115.958564255479 Nuclear energy 63.86106431 Kinetic energy 115.98895301 One electron energy -281.70591736 Two electron energy 101.88628880 Virial ratio 1.99973800 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.24416948 Dipole moment /Debye 0.00000000 0.00000000 0.62061691 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -115.683526030034 Nuclear energy 63.86106431 Kinetic energy 116.05375184 One electron energy -280.85008129 Two electron energy 101.30549095 Virial ratio 1.99680988 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.64479810 Dipole moment /Debye 0.00000000 0.00000000 -1.63891329 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|DMZ|1.1> 0.244169479603 au = 0.620616913642 Debye !MCSCF expec <1.2|DMZ|1.2> -0.644798096876 au = -1.638913288656 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMX|1.2> -0.246045431549 au = -0.625385107884 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.26814 1 1 s 1.00035 2.1 2.00000 -11.20825 2 1 s 0.99993 3.1 2.00000 -0.87022 1 2 s 0.65583 1 1 pz -0.30346 4 1 s 0.65492 4 3 s -0.30790 6 1 s 0.27599 4.1 2.00000 -0.75731 1 2 s 0.27313 2 2 s -0.55715 2 1 py -0.38148 4 1 s 0.30243 6 1 s -0.69970 6 3 s 0.31955 5.1 1.98338 -0.98638 1 1 pz -0.38934 2 2 s -0.60894 2 4 s 0.34040 2 1 py 0.61458 6.1 1.96499 -0.51814 1 2 s -0.27772 1 1 pz -0.39776 2 1 pz 0.65267 2 1 py -0.55554 7.1 0.02018 0.66884 1 2 s -0.89659 1 4 s -0.48096 1 5 s -0.31771 1 1 pz -1.09259 1 3 pz -0.46228 2 2 s 0.60275 2 4 s 0.93910 2 5 s 0.28471 2 1 pz -1.01055 4 2 s -0.27165 4 3 s -0.56503 1.2 2.00000 -0.59208 1 1 px 0.68229 4 1 s 0.86665 4 3 s -0.37940 2.2 1.95233 -0.38204 2 1 px 0.85946 1.3 2.00000 -11.20656 2 1 s 1.00059 2.3 2.00000 -0.74868 2 2 s 0.67162 2 4 s 0.33537 2 1 py 0.38517 6 1 s 0.72463 6 3 s -0.30981 3.3 1.48403 -0.34155 1 1 py 0.70234 2 1 pz -0.54816 6 1 s -0.36202 4.3 0.03379 0.49458 1 1 py 1.00904 2 2 s -0.31812 2 5 s -0.44720 2 1 pz 1.15545 5.3 0.01682 0.93290 1 1 py -0.28391 2 2 s 1.43177 2 1 py -1.50837 2 1 pz 0.31988 2 2 py -0.40922 2 2 d1- -0.30384 6 1 s -0.33979 6 2 s 0.50945 6 3 s 0.34620 6 2 py -0.25281 1.4 0.54448 0.09366 2 1 px 0.98422 2 3 px 0.25325 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 ============================= 220 2 200 0 0.96216992 220 0 200 2 -0.15918533 220 2 020 0 -0.08183791 Energy: -115.95856426 CI Coefficients of symmetry 2 ============================= 220 2 a00 b 0.68563843 220 2 b00 a -0.68563843 220 2 0a0 b 0.08115656 220 2 0b0 a -0.08115656 2b0 a 200 2 -0.07668131 2a0 b 200 2 0.07668131 Energy: -115.68352603 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 509.13 500 700 610 900 950 970 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 21.84 500 610 700 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 * 10.66 2.01 8.51 0.01 REAL TIME * 14.68 SEC DISK USED * 1.60 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: 22 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 311 conf 480 CSFs N elec internal: 13011 conf 32004 CSFs N-1 el internal: 14764 conf 60528 CSFs N-2 el internal: 7622 conf 46336 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 3 ( 2 0 1 0 ) Number of closed-shell orbitals: 4 ( 2 1 1 0 ) Number of active orbitals: 8 ( 3 1 3 1 ) Number of external orbitals: 215 ( 74 48 59 34 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.69 sec, npass= 1 Memory used: 1.23 MW Number of p-space configurations: 1 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -115.95856426 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 60528 Number of internal configurations: 8172 Number of singly external configurations: 3269786 Number of doubly external configurations: 845465 Total number of contracted configurations: 4123423 Total number of uncontracted configurations: 272976812 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.19D+00 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 63.86106431 Core energy: -126.85618426 Zeroth-order valence energy: -10.22534599 Zeroth-order total energy: -73.22046594 First-order energy: -42.73809831 Diagonal Coupling coefficients finished. Storage: 3036517 words, CPU-Time: 0.17 seconds. Energy denominators for pairs finished in 0 passes. Storage: 646728 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 1.03292451 -0.00987735 -115.96844161 -0.00987735 -0.36355621 0.33D-01 0.67D-01 2.01 2 1 1 1.10204749 -0.39855130 -116.35711556 -0.38867395 -0.00072190 0.46D-03 0.32D-03 4.05 3 1 1 1.10272293 -0.40103273 -116.35959699 -0.00248143 -0.00151476 0.17D-04 0.50D-05 6.08 4 1 1 1.10307978 -0.40119745 -116.35976171 -0.00016472 0.00001736 0.52D-06 0.24D-06 8.10 5 1 1 1.10313546 -0.40121617 -116.35978043 -0.00001872 -0.00004000 0.25D-07 0.78D-08 10.13 6 1 1 1.10314407 -0.40121890 -116.35978316 -0.00000273 0.00000085 0.11D-08 0.44D-09 12.16 7 1 1 1.10314625 -0.40121949 -116.35978375 -0.00000059 -0.00000140 0.58D-10 0.19D-10 14.28 8 1 1 1.10314655 -0.40121955 -116.35978381 -0.00000006 0.00000004 0.30D-11 0.12D-11 16.39 Energies without level shift correction: 8 1 1 1.10314655 -0.37027559 -116.32883984 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00606917 0.00262013 Space S -0.09784854 0.03353561 Space P -0.26635787 0.06699081 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.2% S 16.3% 12.3% P 0.2% 55.9% 0.9% Initialization: 7.6% Other: 3.5% Total CPU: 16.4 seconds ===================================== gnormi= 1.00262013 gnorms= 0.03353561 gnormp= 0.06699081 gnorm= 1.10314655 ecorri= -0.00606917 ecorrs= -0.09784854 ecorrp= -0.26635787 ecorr= -0.40121955 Reference coefficients greater than 0.0500000 ============================================= 222202222000 0.9621699 222202022002 -0.1591854 222202220200 -0.0818378 22220222/\00 -0.0630039 222/\222/\00 -0.0533705 222/02\22/0\ 0.0516894 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 0.00262013 -0.00606916 0.38806671 Singles 0.03353561 -0.09784849 -0.21205145 Pairs 0.06699081 -0.26635784 -0.57723481 Total 1.10314655 -0.37027549 -0.40121955 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -115.95856426 Nuclear energy 63.86106431 Kinetic energy 116.18157847 One electron energy -281.36901366 Two electron energy 101.14816555 Virial quotient -1.00153385 Correlation energy -0.40121955 !RSPT2 STATE 1.1 Energy -116.359783809086 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.18361897 Dipole moment /Debye 0.00000000 0.00000000 0.46671288 !RSPT expec <1.1|H|1.1> -116.340236579362 Correlation energy -0.42104052 !RSPT3 STATE 1.1 Energy -116.379604779343 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 509.13 500 700 610 900 950 970 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 21.84 500 610 700 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 * 60.75 50.09 2.01 8.51 0.01 REAL TIME * 66.85 SEC DISK USED * 1.60 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: 22 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 252 conf 420 CSFs N elec internal: 12801 conf 31704 CSFs N-1 el internal: 13816 conf 59368 CSFs N-2 el internal: 6635 conf 44908 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 3 ( 2 0 1 0 ) Number of closed-shell orbitals: 4 ( 2 1 1 0 ) Number of active orbitals: 8 ( 3 1 3 1 ) Number of external orbitals: 215 ( 74 48 59 34 ) 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 -115.68352603 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.26D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 59368 Number of internal configurations: 7842 Number of singly external configurations: 3199808 Number of doubly external configurations: 845465 Total number of contracted configurations: 4053115 Total number of uncontracted configurations: 264498119 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.19D+00 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 63.86106431 Core energy: -126.85618426 Zeroth-order valence energy: -10.06188354 Zeroth-order total energy: -73.05700349 First-order energy: -42.62652254 Diagonal Coupling coefficients finished. Storage: 2929917 words, CPU-Time: 0.22 seconds. Energy denominators for pairs finished in 0 passes. Storage: 641860 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 1.04588965 -0.01376689 -115.69729292 -0.01376689 -0.38344222 0.46D-01 0.70D-01 1.38 2 1 1 1.12016715 -0.43053321 -116.11405924 -0.41676632 -0.00132122 0.63D-03 0.34D-03 3.84 3 1 1 1.12309700 -0.43408221 -116.11760824 -0.00354900 -0.00171132 0.22D-04 0.60D-05 6.31 4 1 1 1.12350208 -0.43427205 -116.11779808 -0.00018983 -0.00000986 0.67D-06 0.36D-06 8.72 5 1 1 1.12359036 -0.43430108 -116.11782711 -0.00002903 -0.00004606 0.39D-07 0.12D-07 11.17 6 1 1 1.12360157 -0.43430462 -116.11783065 -0.00000354 -0.00000043 0.18D-08 0.97D-09 13.59 7 1 1 1.12360531 -0.43430566 -116.11783169 -0.00000104 -0.00000170 0.13D-09 0.41D-10 15.97 8 1 1 1.12360575 -0.43430576 -116.11783179 -0.00000010 -0.00000002 0.73D-11 0.41D-11 17.98 Energies without level shift correction: 8 1 1 1.12360575 -0.39722404 -116.08075007 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00976158 0.00536492 Space S -0.11601395 0.04705219 Space P -0.27144851 0.07118864 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.2% S 15.4% 12.1% P 0.2% 61.3% 1.1% Initialization: 1.9% Other: 3.8% Total CPU: 18.0 seconds ===================================== gnormi= 1.00536492 gnorms= 0.04705219 gnormp= 0.07118864 gnorm= 1.12360575 ecorri= -0.00976158 ecorrs= -0.11601395 ecorrp= -0.27144851 ecorr= -0.43430576 Reference coefficients greater than 0.0500000 ============================================= 22220222/00\ 0.9696392 222202220/0\ 0.1147727 222/02\22002 0.1084438 222/02/2\\02 0.0507473 22/202\22002 0.0503313 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 0.00536492 -0.00976156 0.41295994 Singles 0.04705219 -0.11601388 -0.25368813 Pairs 0.07118864 -0.27144846 -0.59357758 Total 1.12360575 -0.39722390 -0.43430576 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -115.68352603 Nuclear energy 63.86106431 Kinetic energy 116.31038621 One electron energy -280.65555058 Two electron energy 100.67665448 Virial quotient -0.99834448 Correlation energy -0.43430576 !RSPT2 STATE 1.2 Energy -116.117831791991 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.57261780 Dipole moment /Debye 0.00000000 0.00000000 -1.45544927 !RSPT expec <1.2|H|1.2> -116.081612231192 Correlation energy -0.44729198 !RSPT3 STATE 1.2 Energy -116.130818007067 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 509.13 500 700 610 900 950 970 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 21.84 500 610 700 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 * 113.51 52.76 50.09 2.01 8.51 0.01 REAL TIME * 121.72 SEC DISK USED * 1.60 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: 22 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 311 conf 480 CSFs N elec internal: 13011 conf 32004 CSFs N-1 el internal: 14764 conf 60528 CSFs N-2 el internal: 7622 conf 46336 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 3 ( 2 0 1 0 ) Number of closed-shell orbitals: 4 ( 2 1 1 0 ) Number of active orbitals: 8 ( 3 1 3 1 ) Number of external orbitals: 215 ( 74 48 59 34 ) 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: 1 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -115.95856426 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 60528 Number of internal configurations: 8172 Number of singly external configurations: 3269786 Number of doubly external configurations: 845465 Total number of contracted configurations: 4123423 Total number of uncontracted configurations: 272976812 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.19D+00 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 63.86106431 Core energy: -126.85618426 Zeroth-order valence energy: -6.29657415 Zeroth-order total energy: -69.29169410 First-order energy: -46.66687016 Diagonal Coupling coefficients finished. Storage: 3036517 words, CPU-Time: 0.17 seconds. Energy denominators for pairs finished in 0 passes. Storage: 646728 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 1.03139225 -0.00941768 -115.96798193 -0.00941768 -0.36143284 0.31D-01 0.67D-01 1.07 2 1 1 1.10023536 -0.39601357 -116.35457782 -0.38659589 -0.00087173 0.40D-03 0.30D-03 3.11 3 1 1 1.10085564 -0.39839484 -116.35695909 -0.00238127 -0.00144691 0.14D-04 0.47D-05 5.16 4 1 1 1.10120944 -0.39855462 -116.35711887 -0.00015978 0.00000680 0.39D-06 0.22D-06 7.18 5 1 1 1.10126172 -0.39857211 -116.35713636 -0.00001749 -0.00003652 0.18D-07 0.68D-08 9.20 6 1 1 1.10127028 -0.39857480 -116.35713906 -0.00000270 0.00000027 0.71D-09 0.35D-09 11.23 7 1 1 1.10127226 -0.39857534 -116.35713959 -0.00000053 -0.00000122 0.37D-10 0.15D-10 13.24 8 1 1 1.10127256 -0.39857540 -116.35713965 -0.00000006 0.00000001 0.18D-11 0.89D-12 15.28 Energies without level shift correction: 8 1 1 1.10127256 -0.36819363 -116.32675789 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00596211 0.00251117 Space S -0.09656803 0.03226093 Space P -0.26566349 0.06650046 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.5% S 17.3% 13.2% P 0.3% 59.4% 0.9% Initialization: 1.8% Other: 3.6% Total CPU: 15.3 seconds ===================================== gnormi= 1.00251117 gnorms= 0.03226093 gnormp= 0.06650046 gnorm= 1.10127256 ecorri= -0.00596211 ecorrs= -0.09656803 ecorrp= -0.26566349 ecorr= -0.39857540 Reference coefficients greater than 0.0500000 ============================================= 222202222000 0.9621699 222202022002 -0.1591854 222202220200 -0.0818378 22220222/\00 -0.0630039 222/\222/\00 -0.0533705 222/02\22/0\ 0.0516894 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 0.00251117 -0.00596210 0.38566716 Singles 0.03226093 -0.09656798 -0.20907277 Pairs 0.06650046 -0.26566346 -0.57516979 Total 1.10127256 -0.36819354 -0.39857540 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -115.95856426 Nuclear energy 63.86106431 Kinetic energy 116.18729985 One electron energy -281.39194126 Two electron energy 101.17373730 Virial quotient -1.00146178 Correlation energy -0.39857540 !RSPT2 STATE 1.1 Energy -116.357139654003 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.19338497 Dipole moment /Debye 0.00000000 0.00000000 0.49153557 !RSPT expec <1.1|H|1.1> -116.340740407517 Correlation energy -0.42088013 !RSPT3 STATE 1.1 Energy -116.379444381070 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 509.13 500 700 610 900 950 970 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 21.84 500 610 700 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 * 165.61 52.09 52.76 50.09 2.01 8.51 0.01 REAL TIME * 175.75 SEC DISK USED * 1.60 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: 22 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 252 conf 420 CSFs N elec internal: 12801 conf 31704 CSFs N-1 el internal: 13816 conf 59368 CSFs N-2 el internal: 6635 conf 44908 CSFs Number of electrons in valence space: 16 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 3 ( 2 0 1 0 ) Number of closed-shell orbitals: 4 ( 2 1 1 0 ) Number of active orbitals: 8 ( 3 1 3 1 ) Number of external orbitals: 215 ( 74 48 59 34 ) 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 -115.68352603 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.26D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 59368 Number of internal configurations: 7842 Number of singly external configurations: 3199808 Number of doubly external configurations: 845465 Total number of contracted configurations: 4053115 Total number of uncontracted configurations: 264498119 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.19D+00 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 63.86106431 Core energy: -126.85618426 Zeroth-order valence energy: -6.34849932 Zeroth-order total energy: -69.34361927 First-order energy: -46.33990676 Diagonal Coupling coefficients finished. Storage: 2929917 words, CPU-Time: 0.19 seconds. Energy denominators for pairs finished in 0 passes. Storage: 641860 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 1.03816763 -0.01145029 -115.69497632 -0.01145029 -0.37463056 0.38D-01 0.68D-01 1.29 2 1 1 1.10998061 -0.41820460 -116.10173063 -0.40675431 -0.00148622 0.46D-03 0.30D-03 3.41 3 1 1 1.11241055 -0.42129861 -116.10482464 -0.00309401 -0.00150522 0.14D-04 0.47D-05 5.65 4 1 1 1.11278825 -0.42146824 -116.10499427 -0.00016963 -0.00002103 0.38D-06 0.25D-06 7.87 5 1 1 1.11285476 -0.42149011 -116.10501614 -0.00002187 -0.00003714 0.19D-07 0.72D-08 10.13 6 1 1 1.11286503 -0.42149332 -116.10501935 -0.00000321 -0.00000096 0.71D-09 0.47D-09 12.36 7 1 1 1.11286753 -0.42149401 -116.10502004 -0.00000069 -0.00000123 0.44D-10 0.18D-10 14.49 8 1 1 1.11286793 -0.42149410 -116.10502013 -0.00000009 -0.00000005 0.20D-11 0.14D-11 16.48 Energies without level shift correction: 8 1 1 1.11286793 -0.38763372 -116.07115975 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00895620 0.00432012 Space S -0.11014616 0.03958839 Space P -0.26853136 0.06895942 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.3% S 16.8% 13.0% P 0.2% 58.3% 1.0% Initialization: 1.8% Other: 4.4% Total CPU: 16.5 seconds ===================================== gnormi= 1.00432012 gnorms= 0.03958839 gnormp= 0.06895942 gnorm= 1.11286793 ecorri= -0.00895620 ecorrs= -0.11014616 ecorrp= -0.26853136 ecorr= -0.42149410 Reference coefficients greater than 0.0500000 ============================================= 22220222/00\ 0.9696392 222202220/0\ 0.1147727 222/02\22002 0.1084438 222/02/2\\02 0.0507473 22/202\22002 0.0503313 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 0.00432012 -0.00895619 0.40201693 Singles 0.03958839 -0.11014611 -0.23953513 Pairs 0.06895942 -0.26853132 -0.58397590 Total 1.11286793 -0.38763363 -0.42149410 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -115.68352603 Nuclear energy 63.86106431 Kinetic energy 116.31458050 One electron energy -280.68564520 Two electron energy 100.71956076 Virial quotient -0.99819833 Correlation energy -0.42149410 !RSPT2 STATE 1.2 Energy -116.105020130434 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.58837062 Dipole moment /Debye 0.00000000 0.00000000 -1.49548895 !RSPT expec <1.2|H|1.2> -116.082549368725 Correlation energy -0.44406030 !RSPT3 STATE 1.2 Energy -116.127586331886 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 509.13 500 700 610 900 950 970 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 21.84 500 610 700 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 * 217.19 51.58 52.09 52.76 50.09 2.01 8.51 0.01 REAL TIME * 229.70 SEC DISK USED * 1.60 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -116.127586331886 RS3 RS3 RS3 RS3 MULTI -116.12758633 -116.37944438 -116.13081801 -116.37960478 -115.68352603 ********************************************************************************************************************************** Molpro calculation terminated