Working directory : /state/partition1/1192709/molpro.tgWMc8h2Oy/ Global scratch directory : /state/partition1/1192709/molpro.tgWMc8h2Oy/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1192709/molpro.tgWMc8h2Oy/ 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(8,7)/aug-cc-pVTZ S0,2A',3A' calculation (nO, nN, piNO, pi*NO, sigm memory,2000,m file,2,nitroso_sa3cas7_avtz_3ap.wfu GEOMTYP=xyz BOHR GEOMETRY={ 6 CC3/aug-cc-pVTZ S0 optimised geometry C -1.78426612 0.00000000 -1.07224050 N -0.00541753 0.00000000 1.08060391 O 2.18814985 0.00000000 0.43452135 H -0.77343975 0.00000000 -2.86415606 H -2.97471478 1.66801808 -0.86424584 H -2.97471478 -1.66801808 -0.86424584} BASIS=AVTZ INT {MULTI occ,12,3 closed,7,1 wf,24,1,0 state,3 canonical print,orbitals,civector} {RS3,shift=0.3 wf,24,1,0} {RS3,shift=0.3 state,1,2 wf,24,1,0} {RS3,shift=0.3 state,1,3 wf,24,1,0} {RS3,shift=0.3,ipea=0.25 wf,24,1,0} {RS3,shift=0.3,ipea=0.25 state,1,2 wf,24,1,0} {RS3,shift=0.3,ipea=0.25 state,1,3 wf,24,1,0} 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(8,7)/aug-cc-pVTZ S0,2A',3A' calculation (nO, nN, piNO, p 64 bit serial version DATE: 10-Dec-21 TIME: 22:21:11 ********************************************************************************************************************************** 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_sa3cas7_avtz_3ap.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(1:3) = -0.90434985 -0.78355463 0.13853191 _DMY(2:3) = 0.00000000 0.00000000 _DMZ(1:3) = -0.76012108 -0.61854567 -0.29079349 _DMX_SCF = -0.47941210 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.51060974 _HOMO = 10.10000000 _EHOMO = -0.30617871 _LUMO = 3.20000000 _ELUMO = 0.23830937 _ENERGY(1:3) = -168.97033571 -168.79709608 -168.75455118 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -168.84066099 _ENUC = 70.43881426 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2142.20000000 _STATUS = 1.00000000 _DATE = 20-Oct-21 _LASTORB = MCSCF _PGROUP = Cs _TIME = 09:56:55 _DMX_CC(1:3) = 7.67848874 7.67848874 7.67848874 _DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:3) = 5.43783335 5.43783335 5.43783335 _DMX_NUC(1:3) = 0.03881006 0.03881006 0.03881006 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = 0.01430743 0.01430743 0.01430743 _SYM_CATION = 1.00000000 _TRDMX(1:2) = 0.01740474 0.18546146 _TRDMY(1:2) = -0.00000000 -0.00000000 _TRDMZ(1:2) = -0.00840111 0.07572375 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 * 0.13 0.01 REAL TIME * 0.18 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 -1.784266120 0.000000000 -1.072240500 2 N 7.00 -0.005417530 0.000000000 1.080603910 3 O 8.00 2.188149850 0.000000000 0.434521350 4 H 1.00 -0.773439750 0.000000000 -2.864156060 5 H 1.00 -2.974714780 1.668018080 -0.864245840 6 H 1.00 -2.974714780 -1.668018080 -0.864245840 Bond lengths in Bohr (Angstrom) 1-2 2.792676379 1-4 2.057360281 1-5 2.059784966 1-6 2.059784966 2-3 2.286735779 ( 1.477820697) ( 1.088708175) ( 1.089991263) ( 1.089991263) ( 1.210088462) Bond angles 1-2-3 113.15463206 2-1-4 111.00630683 2-1-5 106.87541123 2-1-6 106.87541123 4-1-5 111.83339330 4-1-6 111.83339330 5-1-6 108.15319059 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 70.43881426 Eigenvalues of metric 1 0.473E-04 0.739E-04 0.153E-03 0.382E-03 0.511E-03 0.779E-03 0.101E-02 0.117E-02 2 0.937E-04 0.849E-03 0.156E-02 0.200E-02 0.343E-02 0.466E-02 0.597E-02 0.671E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 703.070 MB (compressed) written to integral file ( 62.0%) 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 116123699. INTEGRALS IN 336 RECORDS. CPU TIME: 1.34 SEC, REAL TIME: 2.03 SEC SORT2 READ 116123699. AND WROTE 117408681. INTEGRALS IN 2682 RECORDS. CPU TIME: 1.35 SEC, REAL TIME: 1.83 SEC FILE SIZES: FILE 1: 734.3 MBYTE, FILE 4: 1409.3 MBYTE, TOTAL: 2143.6 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 601.88 500 700 610 900 950 970 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 * 7.38 7.25 0.01 REAL TIME * 9.47 SEC DISK USED * 2.02 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: 7 ( 5 2 ) Number of external orbitals: 192 ( 117 75 ) State symmetry 1 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1 Number of states: 3 Number of CSFs: 260 (625 determinants, 1225 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: 0.33333 0.33333 0.33333 Number of orbital rotations: 1666 ( 37 closed/active, 894 closed/virtual, 0 active/active, 735 active/virtual ) Total number of variables: 3541 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 16 26 0 -168.84066099 -168.84066099 -0.00000000 0.00005115 0.00000000 0.00000001 0.28E-07 1.73 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.69E-08) Final energy: -168.84066099 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99828 2.1 2.00000 0.00000 2 1 s 0.99905 3.1 2.00000 0.00000 1 1 s 1.00055 4.1 2.00000 0.00000 2 2 s 0.39203 3 2 s 0.79307 5.1 2.00000 0.00000 1 2 s 0.57683 2 2 s 0.45317 3 2 s -0.49786 5 1 s 0.29510 6.1 2.00000 0.00000 1 2 s -0.48614 1 1 pz 0.33415 2 2 s 0.50005 4 1 s -0.39501 5 1 s -0.48394 7.1 2.00000 0.00000 1 1 px -0.54558 1 1 pz 0.42917 4 1 s -0.66820 4 3 s 0.37397 5 1 s 0.52011 5 3 s -0.26986 8.1 1.00000 0.00000 2 2 s -0.30323 2 1 px -0.60573 3 1 px 0.67964 9.1 1.00000 0.00000 2 2 s -0.31620 2 1 pz -0.56952 3 1 px -0.30371 3 1 pz -0.57614 10.1 1.00000 0.00000 2 2 s -0.25567 2 1 pz -0.61856 3 1 pz 0.75724 11.1 1.00000 0.00000 1 4 s 0.53603 1 3 px -0.29835 1 3 pz -0.32262 1 4 px -0.52492 1 4 pz -0.58946 2 5 s 0.51882 2 4 px -0.44551 3 5 s 0.66032 4 3 s -0.37619 4 4 s -0.51901 5 3 s -0.51703 5 4 s -0.78836 12.1 1.00000 0.00000 2 2 s 0.66028 2 4 s 0.50347 2 5 s 0.31054 2 1 px 1.06436 2 1 pz -0.31458 3 2 s -0.54118 3 4 s -0.55758 3 5 s -0.34638 3 1 px 1.10105 3 1 pz -0.30786 1.2 2.00000 0.00000 1 1 py 0.68861 5 1 s 0.82807 5 3 s -0.42248 2.2 1.00000 0.00000 2 1 py 0.55966 3 1 py 0.71902 3.2 1.00000 0.00000 2 1 py 0.78040 3 1 py -0.70671 CI Coefficients of symmetry 1 ============================= 22200 20 0.96016840 0.06414634 -0.09902512 22000 22 -0.08017203 0.94874379 -0.04620605 22ab0 20 0.06580365 0.03839426 0.67393916 22ba0 20 -0.06580365 -0.03839426 -0.67393916 20200 22 -0.00843127 -0.26736384 0.01623223 22200 02 -0.19557429 -0.03776914 0.02175480 22ab0 02 -0.01194589 -0.00696263 -0.10823634 22ba0 02 0.01194589 0.00696263 0.10823634 2a2b0 ba -0.01212805 -0.00516285 -0.08980377 2b2a0 ab -0.01212805 -0.00516285 -0.08980377 02202 20 -0.07003881 -0.00523169 0.00744543 02002 22 0.00548592 -0.06961596 0.00342100 a220b ba -0.06183455 -0.00252722 0.00677324 b220a ab -0.06183455 -0.00252722 0.00677324 2a2b0 ab 0.00946654 0.00318782 0.06020903 2b2a0 ba 0.00946654 0.00318782 0.06020903 bab0a 22 0.00677731 -0.05493207 0.00242547 aba0b 22 0.00677731 -0.05493207 0.00242547 Energy: -168.97033571 -168.79709608 -168.75455118 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -168.970335710076 Nuclear energy 70.43881426 Kinetic energy 169.43084253 One electron energy -370.43617924 Two electron energy 131.02702927 Virial ratio 1.99728204 !MCSCF STATE 1.1 Dipole moment -0.90434985 0.00000000 -0.76012108 Dipole moment /Debye -2.29862805 0.00000000 -1.93203507 Results for state 2.1 ===================== !MCSCF STATE 2.1 Energy -168.797096080062 Nuclear energy 70.43881426 Kinetic energy 169.48328714 One electron energy -370.30849720 Two electron energy 131.07258686 Virial ratio 1.99595128 !MCSCF STATE 2.1 Dipole moment -0.78355463 0.00000000 -0.61854567 Dipole moment /Debye -1.99159722 0.00000000 -1.57218628 Results for state 3.1 ===================== !MCSCF STATE 3.1 Energy -168.754551177071 Nuclear energy 70.43881426 Kinetic energy 167.39195358 One electron energy -364.27449572 Two electron energy 125.08113028 Virial ratio 2.00814016 !MCSCF STATE 3.1 Dipole moment 0.13853193 0.00000000 -0.29079335 Dipole moment /Debye 0.35211304 0.00000000 -0.73912298 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> -0.904349854334 au = -2.298628052788 Debye !MCSCF expec <2.1|DMX|2.1> -0.783554629446 au = -1.991597215950 Debye !MCSCF expec <3.1|DMX|3.1> 0.138531928460 au = 0.352113040589 Debye !MCSCF expec <1.1|DMZ|1.1> -0.760121077687 au = -1.932035068412 Debye !MCSCF expec <2.1|DMZ|2.1> -0.618545670610 au = -1.572186276782 Debye !MCSCF expec <3.1|DMZ|3.1> -0.290793353376 au = -0.739122980372 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMX|2.1> 0.017404739383 au = 0.044238434945 Debye !MCSCF trans <1.1|DMX|3.1> 0.185461460763 au = 0.471396013809 Debye !MCSCF trans <1.1|DMZ|2.1> -0.008401114488 au = -0.021353503122 Debye !MCSCF trans <1.1|DMZ|3.1> 0.075723772831 au = 0.192470632531 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.70850 3 1 s 0.99828 2.1 2.00000 -15.70772 2 1 s 0.99905 3.1 2.00000 -11.31682 1 1 s 1.00055 4.1 2.00000 -1.35471 2 2 s 0.39203 3 2 s 0.79307 5.1 2.00000 -1.10834 1 2 s 0.57683 2 2 s 0.45317 3 2 s -0.49786 5 1 s 0.29510 6.1 2.00000 -0.84329 1 2 s -0.48614 1 1 pz 0.33415 2 2 s 0.50005 4 1 s -0.39501 5 1 s -0.48394 7.1 2.00000 -0.63740 1 1 px -0.54558 1 1 pz 0.42917 4 1 s -0.66820 4 3 s 0.37397 5 1 s 0.52011 5 3 s -0.26986 8.1 1.97377 -0.97361 2 2 s -0.32176 2 1 px -0.59611 3 1 px 0.65960 3 1 pz -0.27219 9.1 1.93220 -0.66092 2 2 s -0.29170 2 1 pz -0.55364 3 1 px -0.35317 3 1 pz -0.57612 10.1 1.06258 -0.25718 2 2 s -0.25754 2 1 pz -0.62704 3 1 pz 0.74212 11.1 0.33542 0.03387 1 4 s 0.54173 1 3 px -0.29655 1 3 pz -0.32269 1 4 px -0.52509 1 4 pz -0.58991 2 5 s 0.52503 2 4 px -0.44470 3 5 s 0.65571 4 3 s -0.37692 4 4 s -0.51931 5 3 s -0.51952 5 4 s -0.78810 12.1 0.02858 0.76902 2 2 s 0.65909 2 4 s 0.50172 2 5 s 0.30727 2 1 px 1.06598 2 1 pz -0.31692 3 2 s -0.54140 3 4 s -0.55887 3 5 s -0.34999 3 1 px 1.09908 3 1 pz -0.30818 1.2 2.00000 -0.63126 1 1 py 0.68861 5 1 s 0.82807 5 3 s -0.42248 2.2 1.93386 -0.64833 2 1 py 0.52236 3 1 py 0.75144 3.2 0.73359 -0.09239 2 1 py 0.80584 3 1 py -0.67213 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 ============================= 22200 20 0.95854740 0.06744360 -0.03226618 22000 22 -0.08064078 0.94872194 -0.04614136 22ab0 20 0.01734548 0.03493353 0.67456625 22ba0 20 -0.01734548 -0.03493353 -0.67456625 20200 22 -0.00828081 -0.26274875 0.01340210 22200 02 -0.19060955 -0.03801106 0.01160175 22ab0 02 -0.00179561 -0.00515342 -0.10870883 22ba0 02 0.00179561 0.00515342 0.10870883 2a2b0 ba -0.01214171 -0.00509703 -0.08810538 2b2a0 ab -0.01214171 -0.00509703 -0.08810538 22200 ab 0.08737163 0.00631373 0.00539475 22200 ba -0.08737163 -0.00631373 -0.00539475 02202 20 -0.06803157 -0.00527976 0.00283474 02002 22 0.00540369 -0.06790769 0.00332634 22020 20 -0.00647620 -0.00604253 -0.06497366 b220a ab -0.06020998 -0.00277519 0.00324996 a220b ba -0.06020998 -0.00277519 0.00324996 2a2b0 ab 0.00951702 0.00311818 0.05892462 2b2a0 ba 0.00951702 0.00311818 0.05892462 bab0a 22 0.00656725 -0.05272130 0.00237758 aba0b 22 0.00656725 -0.05272130 0.00237758 Energy: -168.97033571 -168.79709608 -168.75455118 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 632.44 500 700 610 900 950 970 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 * 10.34 2.96 7.25 0.01 REAL TIME * 12.70 SEC DISK USED * 2.02 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: 6 Maximum number of spin couplings: 42 Reference space: 195 conf 260 CSFs N elec internal: 4102 conf 7980 CSFs N-1 el internal: 6168 conf 20664 CSFs N-2 el internal: 5247 conf 28228 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 3 ( 3 0 ) Number of closed-shell orbitals: 5 ( 4 1 ) Number of active orbitals: 7 ( 5 2 ) Number of external orbitals: 192 ( 117 75 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 1.02 sec, npass= 1 Memory used: 2.00 MW Number of p-space configurations: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -168.97033571 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.13D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 20664 Number of internal configurations: 4066 Number of singly external configurations: 1986852 Number of doubly external configurations: 1344132 Total number of contracted configurations: 3335050 Total number of uncontracted configurations: 264385690 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.34D+00 FXMAX= 0.31D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 70.43881426 Core energy: -166.69477322 Zeroth-order valence energy: -13.20660306 Zeroth-order total energy: -109.46256202 First-order energy: -59.50777369 Diagonal Coupling coefficients finished. Storage: 1570823 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 307040 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 1.03618878 -0.01085663 -168.98119234 -0.01085663 -0.50241126 0.36D-01 0.87D-01 2.02 2 1 1 1.12195714 -0.53278112 -169.50311683 -0.52192448 0.00277071 0.52D-03 0.25D-03 3.78 3 1 1 1.11919815 -0.53399477 -169.50433048 -0.00121366 -0.00147042 0.15D-04 0.37D-05 5.54 4 1 1 1.11947282 -0.53412359 -169.50445930 -0.00012881 0.00009856 0.54D-06 0.14D-06 7.30 5 1 1 1.11947372 -0.53412546 -169.50446117 -0.00000187 -0.00003957 0.27D-07 0.42D-08 9.05 6 1 1 1.11947711 -0.53412657 -169.50446228 -0.00000111 0.00000356 0.14D-08 0.22D-09 10.78 7 1 1 1.11947753 -0.53412667 -169.50446238 -0.00000010 -0.00000149 0.92D-10 0.97D-11 12.54 8 1 1 1.11947758 -0.53412669 -169.50446240 -0.00000002 0.00000015 0.62D-11 0.61D-12 14.28 Energies without level shift correction: 8 1 1 1.11947758 -0.49828341 -169.46861912 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00493515 0.00228143 Space S -0.10775191 0.03384484 Space P -0.38559635 0.08335132 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.2% S 10.1% 7.4% P 0.3% 64.5% 2.5% Initialization: 11.8% Other: 2.2% Total CPU: 14.3 seconds ===================================== gnormi= 1.00228143 gnorms= 0.03384484 gnormp= 0.08335132 gnorm= 1.11947758 ecorri= -0.00493515 ecorrs= -0.10775191 ecorrp= -0.38559635 ecorr= -0.53412669 Reference coefficients greater than 0.0500000 ============================================= 222222200220 0.9585474 222222200202 -0.1906100 2222222002/\ 0.1235619 2222/220\2/\ 0.1005161 222222000222 -0.0806410 222202202220 -0.0680316 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 0.00228143 -0.00493515 0.52354630 Singles 0.03384484 -0.10775185 -0.23100570 Pairs 0.08335132 -0.38559633 -0.82666728 Total 1.11947758 -0.49828334 -0.53412669 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.97033571 Nuclear energy 70.43881426 Kinetic energy 169.30857422 One electron energy -369.51053883 Two electron energy 129.56726217 Virial quotient -1.00115699 Correlation energy -0.53412669 !RSPT2 STATE 1.1 Energy -169.504462397097 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -0.78493292 0.00000000 -0.64569212 Dipole moment /Debye -1.99510048 0.00000000 -1.64118567 !RSPT expec <1.1|H|1.1> -169.466141913021 Correlation energy -0.55504392 !RSPT3 STATE 1.1 Energy -169.525379627132 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 632.44 500 700 610 900 950 970 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 * 46.88 36.54 2.96 7.25 0.01 REAL TIME * 50.22 SEC DISK USED * 2.02 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 1 Singlet Number of electrons: 24 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 195 conf 260 CSFs N elec internal: 4102 conf 7980 CSFs N-1 el internal: 6168 conf 20664 CSFs N-2 el internal: 5247 conf 28228 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 3 ( 3 0 ) Number of closed-shell orbitals: 5 ( 4 1 ) Number of active orbitals: 7 ( 5 2 ) Number of external orbitals: 192 ( 117 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: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -168.79709608 1 -168.97033571 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.13D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 20664 Number of internal configurations: 4066 Number of singly external configurations: 1986852 Number of doubly external configurations: 1344132 Total number of contracted configurations: 3335050 Total number of uncontracted configurations: 264385690 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D+00 FXMAX= 0.46D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 70.43881426 Core energy: -166.69477322 Zeroth-order valence energy: -12.92088128 Zeroth-order total energy: -109.17684024 First-order energy: -59.62025584 Diagonal Coupling coefficients finished. Storage: 1570823 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 307040 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 2 1.03652141 -0.01095642 -168.80805250 -0.01095642 -0.50322238 0.37D-01 0.87D-01 0.82 2 1 2 1.12234341 -0.53413921 -169.33123529 -0.52318279 0.00246200 0.61D-03 0.30D-03 2.57 3 1 2 1.11962547 -0.53566043 -169.33275651 -0.00152121 -0.00161167 0.19D-04 0.50D-05 4.32 4 1 2 1.12001195 -0.53583252 -169.33292860 -0.00017209 0.00011394 0.79D-06 0.19D-06 6.06 5 1 2 1.12000447 -0.53583237 -169.33292845 0.00000015 -0.00004618 0.46D-07 0.66D-08 7.81 6 1 2 1.12001051 -0.53583431 -169.33293039 -0.00000194 0.00000476 0.29D-08 0.38D-09 9.55 7 1 2 1.12001078 -0.53583436 -169.33293044 -0.00000005 -0.00000190 0.22D-09 0.19D-10 11.31 Energies without level shift correction: 7 1 2 1.12001078 -0.49983113 -169.29692721 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00544087 0.00234194 Space S -0.11014104 0.03459019 Space P -0.38424922 0.08307865 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.6% S 11.2% 8.2% P 0.4% 69.2% 2.7% Initialization: 1.2% Other: 2.4% Total CPU: 11.3 seconds ===================================== gnormi= 1.00234194 gnorms= 0.03459019 gnormp= 0.08307865 gnorm= 1.12001078 ecorri= -0.00544087 ecorrs= -0.11014104 ecorrp= -0.38424922 ecorr= -0.53583436 Reference coefficients greater than 0.0500000 ============================================= 222222000222 0.9487219 222220200222 -0.2627489 222202002222 -0.0679077 222222200220 0.0674435 2222//\0\222 0.0670139 2222/\/0\222 -0.0667520 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00234194 -0.00544087 0.52416906 Singles 0.03459019 -0.11014121 -0.23614935 Pairs 0.08307865 -0.38424929 -0.82385407 Total 1.12001078 -0.49983137 -0.53583436 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.79709608 Nuclear energy 70.43881426 Kinetic energy 169.40937429 One electron energy -369.44091297 Two electron energy 129.66916827 Virial quotient -0.99954876 Correlation energy -0.53583436 !RSPT2 STATE 2.1 Energy -169.332930441852 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment -0.71822638 0.00000000 -0.56515997 Dipole moment /Debye -1.82554938 0.00000000 -1.43649336 !RSPT expec <2.1|H|2.1> -169.293496647001 Correlation energy -0.55597413 !RSPT3 STATE 2.1 Energy -169.353070206648 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 632.44 500 700 610 900 950 970 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 * 80.54 33.66 36.54 2.96 7.25 0.01 REAL TIME * 84.66 SEC DISK USED * 2.02 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: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 1 Singlet Number of electrons: 24 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 195 conf 260 CSFs N elec internal: 4102 conf 7980 CSFs N-1 el internal: 6168 conf 20664 CSFs N-2 el internal: 5247 conf 28228 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 3 ( 3 0 ) Number of closed-shell orbitals: 5 ( 4 1 ) Number of active orbitals: 7 ( 5 2 ) Number of external orbitals: 192 ( 117 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: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -168.75455118 2 -168.79709608 1 -168.97033571 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.12D-01 Number of N-2 electron functions: 144 Number of N-1 electron functions: 20664 Number of internal configurations: 4066 Number of singly external configurations: 1986852 Number of doubly external configurations: 1344132 Total number of contracted configurations: 3335050 Total number of uncontracted configurations: 264385690 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.37D+00 FXMAX= 0.63D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 70.43881426 Core energy: -166.69477322 Zeroth-order valence energy: -16.38023326 Zeroth-order total energy: -112.63619222 First-order energy: -56.11835895 Diagonal Coupling coefficients finished. Storage: 1570823 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 307040 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 3 1.04781414 -0.01434424 -168.76889542 -0.01434424 -0.47129807 0.48D-01 0.74D-01 1.01 2 1 3 1.12632706 -0.52355729 -169.27810847 -0.50921305 -0.00185100 0.52D-03 0.16D-03 2.76 3 1 3 1.13054847 -0.52678955 -169.28134073 -0.00323226 -0.00130661 0.19D-04 0.24D-05 4.51 4 1 3 1.13094939 -0.52696055 -169.28151173 -0.00017100 -0.00008096 0.13D-05 0.13D-06 6.26 5 1 3 1.13101630 -0.52698316 -169.28153434 -0.00002261 -0.00004040 0.10D-06 0.95D-08 8.01 6 1 3 1.13102975 -0.52698738 -169.28153856 -0.00000422 -0.00000488 0.11D-07 0.79D-09 9.77 7 1 3 1.13103376 -0.52698858 -169.28153975 -0.00000119 -0.00000201 0.11D-08 0.82D-10 11.53 8 1 3 1.13103483 -0.52698889 -169.28154007 -0.00000032 -0.00000034 0.14D-09 0.80D-11 13.29 9 1 3 1.13103518 -0.52698900 -169.28154017 -0.00000010 -0.00000013 0.16D-10 0.94D-12 15.05 Energies without level shift correction: 9 1 3 1.13103518 -0.48767844 -169.24222962 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00723938 0.00404966 Space S -0.13485599 0.05013363 Space P -0.34558307 0.07685188 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.7% S 11.3% 8.0% P 0.3% 69.8% 2.8% Initialization: 1.0% Other: 2.1% Total CPU: 15.0 seconds ===================================== gnormi= 1.00404966 gnorms= 0.05013363 gnormp= 0.07685188 gnorm= 1.13103518 ecorri= -0.00723938 ecorrs= -0.13485599 ecorrp= -0.34558307 ecorr= -0.52698900 Reference coefficients greater than 0.0500000 ============================================= 222222/\0220 0.9539809 222222/\0202 -0.1537367 22222/2\02/\ 0.1470305 2222/2/\\2/\ 0.0788196 222202/\2220 -0.0659076 222222020220 -0.0649733 22222/2\0220 -0.0564954 2222//2\\220 -0.0551040 22222/2/02\\ 0.0505422 RESULTS FOR STATE 3.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00404966 -0.00723938 0.51134309 Singles 0.05013363 -0.13485595 -0.29145275 Pairs 0.07685188 -0.34558306 -0.74687933 Total 1.13103518 -0.48767839 -0.52698900 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.75455118 Nuclear energy 70.43881426 Kinetic energy 168.57611566 One electron energy -365.06853248 Two electron energy 125.34817804 Virial quotient -1.00418461 Correlation energy -0.52698900 !RSPT2 STATE 3.1 Energy -169.281540174717 Properties without orbital relaxation: !RSPT2 STATE 3.1 Dipole moment 0.03873807 0.00000000 -0.42189660 Dipole moment /Debye 0.09846235 0.00000000 -1.07235420 !RSPT expec <3.1|H|3.1> -169.231049662850 Correlation energy -0.53893656 !RSPT3 STATE 3.1 Energy -169.293487738277 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 632.44 500 700 610 900 950 970 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 * 117.83 37.29 33.66 36.54 2.96 7.25 0.01 REAL TIME * 122.86 SEC DISK USED * 2.02 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: 6 Maximum number of spin couplings: 42 Reference space: 195 conf 260 CSFs N elec internal: 4102 conf 7980 CSFs N-1 el internal: 6168 conf 20664 CSFs N-2 el internal: 5247 conf 28228 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 3 ( 3 0 ) Number of closed-shell orbitals: 5 ( 4 1 ) Number of active orbitals: 7 ( 5 2 ) Number of external orbitals: 192 ( 117 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: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -168.97033571 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.13D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 20664 Number of internal configurations: 4066 Number of singly external configurations: 1986852 Number of doubly external configurations: 1344132 Total number of contracted configurations: 3335050 Total number of uncontracted configurations: 264385690 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.34D+00 FXMAX= 0.31D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 70.43881426 Core energy: -166.69477322 Zeroth-order valence energy: -8.77704998 Zeroth-order total energy: -105.03300894 First-order energy: -63.93732677 Diagonal Coupling coefficients finished. Storage: 1570823 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 307040 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 1.03285471 -0.00985641 -168.98019212 -0.00985641 -0.49898667 0.33D-01 0.86D-01 0.48 2 1 1 1.11877268 -0.52889444 -169.49923015 -0.51903803 0.00241967 0.40D-03 0.23D-03 2.24 3 1 1 1.11604347 -0.52997095 -169.50030666 -0.00107651 -0.00136000 0.11D-04 0.29D-05 4.00 4 1 1 1.11630763 -0.53009072 -169.50042643 -0.00011977 0.00008102 0.35D-06 0.11D-06 5.76 5 1 1 1.11631043 -0.53009285 -169.50042856 -0.00000213 -0.00003473 0.17D-07 0.30D-08 7.52 6 1 1 1.11631335 -0.53009380 -169.50042951 -0.00000095 0.00000276 0.78D-09 0.16D-09 9.27 7 1 1 1.11631382 -0.53009392 -169.50042963 -0.00000012 -0.00000124 0.45D-10 0.66D-11 11.02 Energies without level shift correction: 7 1 1 1.11631382 -0.49519977 -169.46553548 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00470665 0.00196733 Space S -0.10538840 0.03124929 Space P -0.38510471 0.08309720 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.5% S 11.3% 8.3% P 0.4% 71.7% 3.0% Initialization: 1.4% Other: 2.5% Total CPU: 11.0 seconds ===================================== gnormi= 1.00196733 gnorms= 0.03124929 gnormp= 0.08309720 gnorm= 1.11631382 ecorri= -0.00470665 ecorrs= -0.10538840 ecorrp= -0.38510471 ecorr= -0.53009392 Reference coefficients greater than 0.0500000 ============================================= 222222200220 0.9585474 222222200202 -0.1906100 2222222002/\ 0.1235619 2222/220\2/\ 0.1005161 222222000222 -0.0806410 222202202220 -0.0680316 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 0.00196733 -0.00470665 0.52001740 Singles 0.03124929 -0.10538846 -0.22562922 Pairs 0.08309720 -0.38510474 -0.82448210 Total 1.11631382 -0.49519986 -0.53009392 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.97033571 Nuclear energy 70.43881426 Kinetic energy 169.36869996 One electron energy -369.61569871 Two electron energy 129.67645482 Virial quotient -1.00077777 Correlation energy -0.53009392 !RSPT2 STATE 1.1 Energy -169.500429626163 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -0.80999604 0.00000000 -0.66627497 Dipole moment /Debye -2.05880457 0.00000000 -1.69350205 !RSPT expec <1.1|H|1.1> -169.466816543734 Correlation energy -0.55422846 !RSPT3 STATE 1.1 Energy -169.524564174766 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 632.44 500 700 610 900 950 970 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 * 151.09 33.26 37.29 33.66 36.54 2.96 7.25 0.01 REAL TIME * 156.90 SEC DISK USED * 2.02 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 1 Singlet Number of electrons: 24 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 195 conf 260 CSFs N elec internal: 4102 conf 7980 CSFs N-1 el internal: 6168 conf 20664 CSFs N-2 el internal: 5247 conf 28228 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 3 ( 3 0 ) Number of closed-shell orbitals: 5 ( 4 1 ) Number of active orbitals: 7 ( 5 2 ) Number of external orbitals: 192 ( 117 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: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -168.79709608 1 -168.97033571 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.13D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 20664 Number of internal configurations: 4066 Number of singly external configurations: 1986852 Number of doubly external configurations: 1344132 Total number of contracted configurations: 3335050 Total number of uncontracted configurations: 264385690 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D+00 FXMAX= 0.46D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 70.43881426 Core energy: -166.69477322 Zeroth-order valence energy: -8.51480346 Zeroth-order total energy: -104.77076242 First-order energy: -64.02633366 Diagonal Coupling coefficients finished. Storage: 1570823 words, CPU-Time: 0.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 307040 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 2 1.03311553 -0.00993466 -168.80703074 -0.00993466 -0.49930923 0.33D-01 0.86D-01 0.82 2 1 2 1.11903277 -0.52978039 -169.32687647 -0.51984573 0.00216207 0.47D-03 0.27D-03 2.57 3 1 2 1.11638233 -0.53114905 -169.32824513 -0.00136865 -0.00148530 0.14D-04 0.39D-05 4.31 4 1 2 1.11674154 -0.53130515 -169.32840123 -0.00015610 0.00009541 0.48D-06 0.15D-06 6.05 5 1 2 1.11673800 -0.53130576 -169.32840184 -0.00000061 -0.00004006 0.25D-07 0.46D-08 7.79 6 1 2 1.11674284 -0.53130731 -169.32840339 -0.00000155 0.00000372 0.13D-08 0.26D-09 9.53 7 1 2 1.11674323 -0.53130739 -169.32840347 -0.00000009 -0.00000152 0.82D-10 0.11D-10 11.27 Energies without level shift correction: 7 1 2 1.11674323 -0.49628443 -169.29338051 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00525998 0.00215745 Space S -0.10742153 0.03184567 Space P -0.38360291 0.08274010 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.7% S 11.3% 8.0% P 0.4% 69.2% 2.8% Initialization: 1.2% Other: 2.5% Total CPU: 11.3 seconds ===================================== gnormi= 1.00215745 gnorms= 0.03184567 gnormp= 0.08274010 gnorm= 1.11674323 ecorri= -0.00525998 ecorrs= -0.10742153 ecorrp= -0.38360291 ecorr= -0.53130739 Reference coefficients greater than 0.0500000 ============================================= 222222000222 0.9487219 222220200222 -0.2627489 222202002222 -0.0679077 222222200220 0.0674435 2222//\0\222 0.0670139 2222/\/0\222 -0.0667520 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00215745 -0.00525997 0.52004520 Singles 0.03184567 -0.10742163 -0.23000472 Pairs 0.08274010 -0.38360297 -0.82134787 Total 1.11674323 -0.49628457 -0.53130739 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.79709608 Nuclear energy 70.43881426 Kinetic energy 169.46232378 One electron energy -369.53503880 Two electron energy 129.76782107 Virial quotient -0.99920973 Correlation energy -0.53130739 !RSPT2 STATE 2.1 Energy -169.328403473912 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment -0.73212159 0.00000000 -0.57649016 Dipole moment /Debye -1.86086748 0.00000000 -1.46529182 !RSPT expec <2.1|H|2.1> -169.294317927410 Correlation energy -0.55526922 !RSPT3 STATE 2.1 Energy -169.352365301254 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 632.44 500 700 610 900 950 970 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 RS3 MULTI INT RESTART CPU TIMES * 184.72 33.63 33.26 37.29 33.66 36.54 2.96 7.25 0.01 REAL TIME * 191.28 SEC DISK USED * 2.02 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: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 1 Singlet Number of electrons: 24 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 195 conf 260 CSFs N elec internal: 4102 conf 7980 CSFs N-1 el internal: 6168 conf 20664 CSFs N-2 el internal: 5247 conf 28228 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 3 ( 3 0 ) Number of closed-shell orbitals: 5 ( 4 1 ) Number of active orbitals: 7 ( 5 2 ) Number of external orbitals: 192 ( 117 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: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -168.75455118 2 -168.79709608 1 -168.97033571 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.12D-01 Number of N-2 electron functions: 144 Number of N-1 electron functions: 20664 Number of internal configurations: 4066 Number of singly external configurations: 1986852 Number of doubly external configurations: 1344132 Total number of contracted configurations: 3335050 Total number of uncontracted configurations: 264385690 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.37D+00 FXMAX= 0.63D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 70.43881426 Core energy: -166.69477322 Zeroth-order valence energy: -12.20080395 Zeroth-order total energy: -108.45676291 First-order energy: -60.29778827 Diagonal Coupling coefficients finished. Storage: 1570823 words, CPU-Time: 0.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 307040 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 3 1.04034846 -0.01210454 -168.76665571 -0.01210454 -0.46226567 0.40D-01 0.72D-01 1.00 2 1 3 1.11612481 -0.51079333 -169.26534450 -0.49868879 -0.00161734 0.34D-03 0.14D-03 2.76 3 1 3 1.11987838 -0.51363676 -169.26818794 -0.00284344 -0.00111324 0.92D-05 0.16D-05 4.52 4 1 3 1.12018472 -0.51376486 -169.26831604 -0.00012810 -0.00005797 0.35D-06 0.59D-07 6.29 5 1 3 1.12022209 -0.51377742 -169.26832860 -0.00001256 -0.00002914 0.18D-07 0.24D-08 8.06 6 1 3 1.12022734 -0.51377908 -169.26833025 -0.00000165 -0.00000280 0.99D-09 0.14D-09 9.82 7 1 3 1.12022855 -0.51377942 -169.26833060 -0.00000035 -0.00000114 0.63D-10 0.81D-11 11.58 8 1 3 1.12022876 -0.51377948 -169.26833066 -0.00000006 -0.00000015 0.43D-11 0.55D-12 13.34 Energies without level shift correction: 8 1 3 1.12022876 -0.47771086 -169.23226203 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00665094 0.00306677 Space S -0.12769006 0.04191648 Space P -0.34336986 0.07524550 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.2% S 11.2% 8.0% P 0.3% 69.3% 2.8% Initialization: 1.0% Other: 2.2% Total CPU: 13.3 seconds ===================================== gnormi= 1.00306677 gnorms= 0.04191648 gnormp= 0.07524550 gnorm= 1.12022876 ecorri= -0.00665094 ecorrs= -0.12769006 ecorrp= -0.34336986 ecorr= -0.51377948 Reference coefficients greater than 0.0500000 ============================================= 222222/\0220 0.9539809 222222/\0202 -0.1537367 22222/2\02/\ 0.1470305 2222/2/\\2/\ 0.0788196 222202/\2220 -0.0659076 222222020220 -0.0649733 22222/2\0220 -0.0564954 2222//2\\220 -0.0551040 22222/2/02\\ 0.0505422 RESULTS FOR STATE 3.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00306677 -0.00665094 0.49947319 Singles 0.04191648 -0.12769000 -0.27466203 Pairs 0.07524550 -0.34336984 -0.73859065 Total 1.12022876 -0.47771078 -0.51377948 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.75455118 Nuclear energy 70.43881426 Kinetic energy 168.47056407 One electron energy -364.92998072 Two electron energy 125.22283580 Virial quotient -1.00473535 Correlation energy -0.51377948 !RSPT2 STATE 3.1 Energy -169.268330660076 Properties without orbital relaxation: !RSPT2 STATE 3.1 Dipole moment 0.03214327 0.00000000 -0.40952330 Dipole moment /Debye 0.08170005 0.00000000 -1.04090440 !RSPT expec <3.1|H|3.1> -169.233985346196 Correlation energy -0.53707595 !RSPT3 STATE 3.1 Energy -169.291627124865 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 632.44 500 700 610 900 950 970 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 RS3 RS3 MULTI INT RESTART CPU TIMES * 220.28 35.55 33.63 33.26 37.29 33.66 36.54 2.96 7.25 0.01 REAL TIME * 227.69 SEC DISK USED * 2.02 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -169.291627124865 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -169.29162712 -169.35236530 -169.52456417 -169.29348774 -169.35307021 -169.52537963 -168.75455118 ********************************************************************************************************************************** Molpro calculation terminated