Working directory : /state/partition2/1192258/molpro.3MTVqfXdPL/ Global scratch directory : /state/partition2/1192258/molpro.3MTVqfXdPL/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1192258/molpro.3MTVqfXdPL/ 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 ***,cyclopropene, CASPT3(8,8)/aug-cc-pVTZ 1A1, 3B2 calculation memory,2000,m file,2,cyclopropene_cas8_avtz_3b2.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,22,3,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,22,1,0} {RS3,shift=0.3 wf,22,3,2} {RS3,shift=0.3,ipea=0.25 wf,22,1,0} {RS3,shift=0.3,ipea=0.25 wf,22,3,2} 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, 3B2 calculation 64 bit serial version DATE: 08-Dec-21 TIME: 12:16:55 ********************************************************************************************************************************** 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_3b2.wfu assigned. Implementation=df Size= 25.01 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) = 0.14466185 0.03113504 _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) = -115.96467721 -115.79571741 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -115.88019731 _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) = 2.64621348 2.64621348 _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 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 12 25.01 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 2143 MCSCF MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.01 REAL TIME * 0.19 SEC DISK USED * 36.49 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: 1.74 SEC, REAL TIME: 2.31 SEC SORT2 READ 88425028. AND WROTE 89908141. INTEGRALS IN 2260 RECORDS. CPU TIME: 1.23 SEC, REAL TIME: 1.61 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 12 25.01 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 2143 MCSCF MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 7.13 7.01 0.01 REAL TIME * 9.59 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=Triplet Space symmetry=3 Number of states: 1 Number of CSFs: 596 (788 determinants, 3136 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: 3018 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 15 37 0 -115.88019731 -115.88019731 -0.00000000 0.00004022 0.00000000 0.00000001 0.27E-07 1.10 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.58E-08) Final energy: -115.88019731 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.99881 2.1 2.00000 0.00000 2 1 s 0.99841 3.1 2.00000 0.00000 1 2 s 0.67052 1 1 pz -0.34152 4 1 s 0.71508 4 3 s -0.31518 4.1 2.00000 0.00000 2 2 s -0.52030 2 1 py -0.44585 6 1 s -0.75650 6 3 s 0.35400 5.1 1.00000 0.00000 1 1 pz -0.27482 2 2 s -0.71470 2 4 s 0.32558 2 1 py 0.67840 6.1 1.00000 0.00000 1 2 s -0.31964 1 1 pz -0.44794 2 1 pz 0.68960 2 1 py -0.44043 7.1 1.00000 0.00000 1 2 s -0.90600 1 4 s -0.64775 1 5 s -0.37953 1 1 pz -1.02516 1 3 pz -0.60487 2 2 s 0.73096 2 4 s 1.09077 2 5 s 0.32604 2 1 pz -1.03081 4 3 s -0.59140 1.2 2.00000 0.00000 1 1 px 0.65846 4 1 s 0.83457 4 3 s -0.39625 2.2 1.00000 0.00000 2 1 px 0.87043 4 1 s -0.29925 1.3 2.00000 0.00000 2 1 s 1.00046 2.3 2.00000 0.00000 2 2 s 0.60467 2 4 s 0.25291 2 1 py 0.38640 6 1 s 0.79236 6 3 s -0.35575 3.3 1.00000 0.00000 1 1 py 0.67957 2 2 s 0.35965 2 4 s 0.28094 2 1 pz -0.52836 2 3 py -0.26705 4.3 1.00000 0.00000 1 1 py 1.06148 2 2 s -0.35204 2 5 s -0.43344 2 1 py -0.35249 2 1 pz 1.11950 5.3 1.00000 0.00000 1 1 py -0.31623 2 2 s 1.45408 2 1 py -1.45469 2 1 pz 0.35740 2 2 py -0.41966 2 2 d1- -0.35499 6 1 s -0.36301 6 2 s 0.51145 6 3 s 0.34414 6 2 py -0.25897 1.4 1.00000 0.00000 2 1 px 1.02314 2 3 px 0.27196 CI Coefficients of symmetry 1 ============================= 220 2 200 0 0.96237285 220 0 200 2 -0.17003451 220 2 020 0 -0.08373966 Energy: -115.96467721 CI Coefficients of symmetry 3 ============================= 220 a 200 a 0.97953509 220 a 020 a -0.08612744 2ab a ba0 a 0.05067437 2ba a ab0 a 0.05031056 Energy: -115.79571741 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -115.964677212979 Nuclear energy 63.86106431 Kinetic energy 115.97562961 One electron energy -281.64667079 Two electron energy 101.82092927 Virial ratio 1.99990556 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.14466183 Dipole moment /Debye 0.00000000 0.00000000 0.36769371 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -115.795717411352 Nuclear energy 63.86106431 Kinetic energy 116.22095433 One electron energy -281.20322335 Two electron energy 101.54644163 Virial ratio 1.99634113 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 0.03113503 Dipole moment /Debye 0.00000000 0.00000000 0.07913735 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> 0.144661834843 au = 0.367693708518 Debye !MCSCF expec <1.3|DMZ|1.3> 0.031135030166 au = 0.079137353118 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.22464 1 1 s 0.99881 2.1 2.00000 -11.21662 2 1 s 0.99841 3.1 2.00000 -0.82721 1 2 s 0.67052 1 1 pz -0.34152 4 1 s 0.71508 4 3 s -0.31518 4.1 2.00000 -0.74030 2 2 s -0.52030 2 1 py -0.44585 6 1 s -0.75650 6 3 s 0.35400 5.1 1.98510 -1.03014 1 1 pz -0.36474 2 2 s -0.69080 2 4 s 0.32177 2 1 py 0.56664 6.1 1.97368 -0.52488 1 2 s -0.27517 1 1 pz -0.37723 2 1 pz 0.65741 2 1 py -0.57716 7.1 0.02212 0.70276 1 2 s -0.90628 1 4 s -0.64771 1 5 s -0.37958 1 1 pz -1.02556 1 3 pz -0.60483 2 2 s 0.73054 2 4 s 1.09098 2 5 s 0.32611 2 1 pz -1.03040 4 3 s -0.59144 1.2 2.00000 -0.58500 1 1 px 0.65846 4 1 s 0.83457 4 3 s -0.39625 2.2 1.46345 -0.28478 2 1 px 0.87043 4 1 s -0.29925 1.3 2.00000 -11.21468 2 1 s 1.00046 2.3 2.00000 -0.71963 2 2 s 0.60467 2 4 s 0.25291 2 1 py 0.38640 6 1 s 0.79236 6 3 s -0.35575 3.3 1.96701 -0.44684 1 1 py 0.68174 2 2 s 0.35825 2 4 s 0.28110 2 1 pz -0.52641 2 3 py -0.26751 4.3 0.03504 0.52212 1 1 py 1.07341 2 2 s -0.41828 2 5 s -0.42584 2 1 py -0.28624 2 1 pz 1.10315 5.3 0.01695 0.90660 1 1 py -0.26750 2 2 s 1.43678 2 1 py -1.46916 2 1 pz 0.40756 2 2 py -0.42245 2 2 d1- -0.35779 6 1 s -0.35630 6 2 s 0.50865 6 3 s 0.34827 6 2 py -0.25867 1.4 0.53664 0.11017 2 1 px 1.02314 2 3 px 0.27196 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 0.96236561 220 0 200 2 -0.17003276 220 2 020 0 -0.08515021 Energy: -115.96467721 CI Coefficients of symmetry 3 ============================= 220 a 200 a 0.97953372 220 a 020 a -0.08769624 Energy: -115.79571741 ********************************************************************************************************************************** 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 12 25.01 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 2143 MCSCF MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 8.99 1.86 7.01 0.01 REAL TIME * 11.69 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: 0.64 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 -115.96467721 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-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= 0.16D+00 FXMAX= 0.58D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 63.86106431 Core energy: -126.85711506 Zeroth-order valence energy: -10.24579423 Zeroth-order total energy: -73.24184498 First-order energy: -42.72283223 Diagonal Coupling coefficients finished. Storage: 3036517 words, CPU-Time: 0.11 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 1.03028980 -0.00908694 -115.97376415 -0.00908694 -0.35700880 0.30D-01 0.66D-01 1.70 2 1 1 1.09959822 -0.39331410 -116.35799131 -0.38422716 -0.00166772 0.36D-03 0.31D-03 3.34 3 1 1 1.10107368 -0.39598568 -116.36066290 -0.00267159 -0.00143206 0.13D-04 0.52D-05 4.99 4 1 1 1.10144250 -0.39615292 -116.36083013 -0.00016724 -0.00002616 0.36D-06 0.24D-06 6.65 5 1 1 1.10150694 -0.39617421 -116.36085142 -0.00002129 -0.00003549 0.17D-07 0.78D-08 8.30 6 1 1 1.10151770 -0.39617748 -116.36085469 -0.00000326 -0.00000114 0.71D-09 0.42D-09 9.95 7 1 1 1.10152014 -0.39617824 -116.36085545 -0.00000076 -0.00000114 0.39D-10 0.19D-10 11.60 8 1 1 1.10152056 -0.39617833 -116.36085555 -0.00000009 -0.00000005 0.21D-11 0.12D-11 13.24 Energies without level shift correction: 8 1 1 1.10152056 -0.36572217 -116.33039938 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00584788 0.00265457 Space S -0.09357901 0.03180389 Space P -0.26629528 0.06706210 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.6% S 18.2% 13.0% P 0.2% 52.9% 1.1% Initialization: 8.5% Other: 3.3% Total CPU: 13.2 seconds ===================================== gnormi= 1.00265457 gnorms= 0.03180389 gnormp= 0.06706210 gnorm= 1.10152056 ecorri= -0.00584788 ecorrs= -0.09357901 ecorrp= -0.26629528 ecorr= -0.39617833 Reference coefficients greater than 0.0500000 ============================================= 222202222000 0.9623656 222202022002 -0.1700331 222202220200 -0.0851499 222/\222/\00 -0.0564922 2222/2/2\00\ 0.0532535 222//222\\00 -0.0519608 222/02\22/0\ 0.0518303 22/202\220/\ -0.0506206 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 0.00265457 -0.00584787 0.38350850 Singles 0.03180389 -0.09357896 -0.20274388 Pairs 0.06706210 -0.26629524 -0.57694295 Total 1.10152056 -0.36572207 -0.39617833 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -115.96467721 Nuclear energy 63.86106431 Kinetic energy 116.19299129 One electron energy -281.36062569 Two electron energy 101.13870584 Virial quotient -1.00144470 Correlation energy -0.39617833 !RSPT2 STATE 1.1 Energy -116.360855546285 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.16321934 Dipole moment /Debye 0.00000000 0.00000000 0.41486219 !RSPT expec <1.1|H|1.1> -116.341701762655 Correlation energy -0.41530031 !RSPT3 STATE 1.1 Energy -116.379977527524 ********************************************************************************************************************************** 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 12 25.01 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 2143 MCSCF MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 49.70 40.71 1.86 7.01 0.01 REAL TIME * 53.93 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: 3 Triplet Number of electrons: 22 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 292 conf 596 CSFs N elec internal: 12717 conf 50904 CSFs N-1 el internal: 14584 conf 107424 CSFs N-2 el internal: 7360 conf 86588 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 -115.79571741 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.61D-03 Number of N-2 electron functions: 144 Number of N-1 electron functions: 107424 Number of internal configurations: 12760 Number of singly external configurations: 5794252 Number of doubly external configurations: 845465 Total number of contracted configurations: 6652477 Total number of uncontracted configurations: 509017929 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.16D+00 FXMAX= 0.58D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 63.86106431 Core energy: -126.85711506 Zeroth-order valence energy: -9.90529555 Zeroth-order total energy: -72.90134630 First-order energy: -42.89437111 Diagonal Coupling coefficients finished. Storage: 4622669 words, CPU-Time: 0.15 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1838106 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 1.03617163 -0.01085149 -115.80656890 -0.01085149 -0.36284596 0.36D-01 0.67D-01 1.17 2 1 1 1.10821277 -0.40446912 -116.20018653 -0.39361763 -0.00253062 0.48D-03 0.34D-03 3.70 3 1 1 1.11090123 -0.40782266 -116.20354007 -0.00335354 -0.00159627 0.18D-04 0.60D-05 6.22 4 1 1 1.11135690 -0.40802685 -116.20374426 -0.00020420 -0.00004719 0.49D-06 0.34D-06 8.75 5 1 1 1.11144479 -0.40805572 -116.20377313 -0.00002887 -0.00004244 0.27D-07 0.12D-07 11.31 6 1 1 1.11145913 -0.40806007 -116.20377748 -0.00000435 -0.00000199 0.12D-08 0.79D-09 13.85 7 1 1 1.11146263 -0.40806117 -116.20377858 -0.00000109 -0.00000149 0.78D-10 0.38D-10 16.40 8 1 1 1.11146324 -0.40806131 -116.20377872 -0.00000014 -0.00000010 0.42D-11 0.30D-11 18.94 9 1 1 1.11146341 -0.40806135 -116.20377876 -0.00000004 -0.00000006 0.33D-12 0.17D-12 21.48 Energies without level shift correction: 9 1 1 1.11146341 -0.37462233 -116.17033974 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00677490 0.00411346 Space S -0.10299612 0.03891526 Space P -0.26485131 0.06843470 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.7% S 19.2% 25.5% P 0.2% 46.8% 0.6% Initialization: 1.3% Other: 3.7% Total CPU: 21.5 seconds ===================================== gnormi= 1.00411346 gnorms= 0.03891526 gnormp= 0.06843470 gnorm= 1.11146341 ecorri= -0.00677490 ecorrs= -0.10299612 ecorrp= -0.26485131 ecorr= -0.40806135 Reference coefficients greater than 0.0500000 ============================================= 222202/2200/ 0.9795337 222202/2020/ -0.0876963 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00411346 -0.00677489 0.39330207 Singles 0.03891526 -0.10299610 -0.22437921 Pairs 0.06843470 -0.26485131 -0.57698421 Total 1.11146341 -0.37462230 -0.40806135 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -115.79571741 Nuclear energy 63.86106431 Kinetic energy 116.45666954 One electron energy -281.02930904 Two electron energy 100.96446597 Virial quotient -0.99782846 Correlation energy -0.40806135 !RSPT2 STATE 1.3 Energy -116.203778763403 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.01162119 Dipole moment /Debye 0.00000000 0.00000000 -0.02953811 !RSPT expec <1.3|H|1.3> -116.176040158661 Correlation energy -0.42271483 !RSPT3 STATE 1.3 Energy -116.218432238519 ********************************************************************************************************************************** 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 12 25.01 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 2143 MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 126.90 77.20 40.71 1.86 7.01 0.01 REAL TIME * 133.67 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 -115.96467721 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-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= 0.16D+00 FXMAX= 0.58D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 63.86106431 Core energy: -126.85711506 Zeroth-order valence energy: -6.31971175 Zeroth-order total energy: -69.31576251 First-order energy: -46.64891471 Diagonal Coupling coefficients finished. Storage: 3036517 words, CPU-Time: 0.15 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 1.02930179 -0.00879054 -115.97346775 -0.00879054 -0.35522562 0.29D-01 0.66D-01 0.99 2 1 1 1.09802297 -0.39099858 -116.35567579 -0.38220804 -0.00166450 0.34D-03 0.30D-03 2.90 3 1 1 1.09944582 -0.39359174 -116.35826895 -0.00259316 -0.00139063 0.12D-04 0.49D-05 4.80 4 1 1 1.09980292 -0.39375287 -116.35843008 -0.00016113 -0.00002607 0.33D-06 0.22D-06 6.71 5 1 1 1.09986389 -0.39377299 -116.35845020 -0.00002012 -0.00003375 0.15D-07 0.72D-08 8.62 6 1 1 1.09987411 -0.39377609 -116.35845330 -0.00000310 -0.00000110 0.63D-09 0.36D-09 10.52 7 1 1 1.09987637 -0.39377680 -116.35845401 -0.00000071 -0.00000106 0.33D-10 0.17D-10 12.42 8 1 1 1.09987676 -0.39377689 -116.35845410 -0.00000009 -0.00000005 0.18D-11 0.10D-11 14.32 Energies without level shift correction: 8 1 1 1.09987676 -0.36381386 -116.32849107 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00573942 0.00254019 Space S -0.09253065 0.03080713 Space P -0.26554379 0.06652944 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.4% S 18.0% 13.8% P 0.2% 57.9% 1.1% Initialization: 1.8% Other: 3.8% Total CPU: 14.3 seconds ===================================== gnormi= 1.00254019 gnorms= 0.03080713 gnormp= 0.06652944 gnorm= 1.09987676 ecorri= -0.00573942 ecorrs= -0.09253065 ecorrp= -0.26554379 ecorr= -0.39377689 Reference coefficients greater than 0.0500000 ============================================= 222202222000 0.9623656 222202022002 -0.1700331 222202220200 -0.0851499 222/\222/\00 -0.0564922 2222/2/2\00\ 0.0532535 222//222\\00 -0.0519608 222/02\22/0\ 0.0518303 22/202\220/\ -0.0506206 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 0.00254019 -0.00573940 0.38135260 Singles 0.03080713 -0.09253061 -0.20030256 Pairs 0.06652944 -0.26554376 -0.57482692 Total 1.09987676 -0.36381377 -0.39377689 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -115.96467721 Nuclear energy 63.86106431 Kinetic energy 116.19450288 One electron energy -281.37511432 Two electron energy 101.15559591 Virial quotient -1.00141101 Correlation energy -0.39377689 !RSPT2 STATE 1.1 Energy -116.358454099078 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.16088328 Dipole moment /Debye 0.00000000 0.00000000 0.40892452 !RSPT expec <1.1|H|1.1> -116.342231899351 Correlation energy -0.41526365 !RSPT3 STATE 1.1 Energy -116.379940859442 ********************************************************************************************************************************** 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 12 25.01 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 2143 MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 169.88 42.97 77.20 40.71 1.86 7.01 0.01 REAL TIME * 178.40 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: 3 Triplet Number of electrons: 22 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 292 conf 596 CSFs N elec internal: 12717 conf 50904 CSFs N-1 el internal: 14584 conf 107424 CSFs N-2 el internal: 7360 conf 86588 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 -115.79571741 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.61D-03 Number of N-2 electron functions: 144 Number of N-1 electron functions: 107424 Number of internal configurations: 12760 Number of singly external configurations: 5794252 Number of doubly external configurations: 845465 Total number of contracted configurations: 6652477 Total number of uncontracted configurations: 509017929 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.16D+00 FXMAX= 0.58D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 63.86106431 Core energy: -126.85711506 Zeroth-order valence energy: -6.19125657 Zeroth-order total energy: -69.18730732 First-order energy: -46.60841009 Diagonal Coupling coefficients finished. Storage: 4622669 words, CPU-Time: 0.15 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1838106 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 1.03182126 -0.00954638 -115.80526379 -0.00954638 -0.35645282 0.32D-01 0.65D-01 1.19 2 1 1 1.10093799 -0.39529463 -116.19101204 -0.38574825 -0.00241599 0.38D-03 0.31D-03 3.74 3 1 1 1.10322165 -0.39829552 -116.19401293 -0.00300089 -0.00146132 0.14D-04 0.52D-05 6.29 4 1 1 1.10362111 -0.39847398 -116.19419140 -0.00017846 -0.00004515 0.37D-06 0.25D-06 8.83 5 1 1 1.10369273 -0.39849752 -116.19421493 -0.00002353 -0.00003676 0.18D-07 0.85D-08 11.36 6 1 1 1.10370460 -0.39850112 -116.19421853 -0.00000360 -0.00000181 0.76D-09 0.46D-09 13.89 7 1 1 1.10370728 -0.39850195 -116.19421936 -0.00000083 -0.00000120 0.42D-10 0.22D-10 16.41 8 1 1 1.10370774 -0.39850206 -116.19421947 -0.00000011 -0.00000008 0.22D-11 0.13D-11 19.24 Energies without level shift correction: 8 1 1 1.10370774 -0.36738974 -116.16310715 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00619724 0.00314974 Space S -0.09899406 0.03414120 Space P -0.26219844 0.06641681 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.0% S 19.2% 25.2% P 0.2% 46.1% 0.8% Initialization: 1.5% Other: 4.0% Total CPU: 19.2 seconds ===================================== gnormi= 1.00314974 gnorms= 0.03414120 gnormp= 0.06641681 gnorm= 1.10370774 ecorri= -0.00619724 ecorrs= -0.09899406 ecorrp= -0.26219844 ecorr= -0.39850206 Reference coefficients greater than 0.0500000 ============================================= 222202/2200/ 0.9795337 222202/2020/ -0.0876963 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00314974 -0.00619722 0.38505787 Singles 0.03414120 -0.09899401 -0.21475464 Pairs 0.06641681 -0.26219841 -0.56880529 Total 1.10370774 -0.36738964 -0.39850206 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -115.79571741 Nuclear energy 63.86106431 Kinetic energy 116.45758929 One electron energy -281.03600816 Two electron energy 100.98072438 Virial quotient -0.99773849 Correlation energy -0.39850206 !RSPT2 STATE 1.3 Energy -116.194219473821 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00348992 Dipole moment /Debye 0.00000000 0.00000000 0.00887050 !RSPT expec <1.3|H|1.3> -116.176545466284 Correlation energy -0.42032290 !RSPT3 STATE 1.3 Energy -116.216040310430 ********************************************************************************************************************************** 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 12 25.01 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 2143 MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 243.38 73.50 42.97 77.20 40.71 1.86 7.01 0.01 REAL TIME * 254.46 SEC DISK USED * 1.60 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -116.216040310430 RS3 RS3 RS3 RS3 MULTI -116.21604031 -116.37994086 -116.21843224 -116.37997753 -115.79571741 ********************************************************************************************************************************** Molpro calculation terminated