Working directory : /state/partition2/1192261/molpro.q3v6iQNjE3/ Global scratch directory : /state/partition2/1192261/molpro.q3v6iQNjE3/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1192261/molpro.q3v6iQNjE3/ 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 ***,diazomethane, CASPT3(10,9)/aug-cc-pVTZ S0,1A2 calculation (complete valence pi a memory,2000,m file,2,diazo_sa2cas9_avtz_1a2.wfu GEOMTYP=xyz BOHR GEOMETRY={ 5 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 0.00000000 -2.30830005 N 0.00000000 0.00000000 0.14457890 N 0.00000000 0.00000000 2.29923216 H 0.00000000 1.79875201 -3.24272317 H 0.00000000 -1.79875201 -3.24272317} BASIS=AVTZ INT {MULTI occ,9,3,3,0 closed,5,0,1,0 wf,22,1,0 wf,22,4,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,22,1,0} {RS3,shift=0.3 wf,22,4,0} {RS3,shift=0.3,ipea=0.25 wf,22,1,0} {RS3,shift=0.3,ipea=0.25 wf,22,4,0} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.08 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * diazomethane, CASPT3(10,9)/aug-cc-pVTZ S0,1A2 calculation (complete va 64 bit serial version DATE: 08-Dec-21 TIME: 12:52:44 ********************************************************************************************************************************** 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 diazo_sa2cas9_avtz_1a2.wfu assigned. Implementation=df Size= 21.67 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) = -0.58250915 -1.43165408 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.44565068 _HOMO = 2.20000000 _EHOMO = -0.25085307 _LUMO = 3.30000000 _ELUMO = 0.25595456 _ENERGY(1:2) = -148.05680916 -147.93658979 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -147.99669947 _ENUC = 61.23094290 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2142.20000000 _STATUS = 1.00000000 _DATE = 08-Oct-21 _LASTORB = MCSCF _PGROUP = C2v _TIME = 16:18:15 _DMX_CC(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = 5.78728625 5.78728625 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -3.22856922 -3.22856922 _SYM_CATION = 2.00000000 _TRDMX = -0.00000000 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 11 21.67 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.01 REAL TIME * 0.17 SEC DISK USED * 33.14 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 H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 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 -2.308300050 2 N 7.00 0.000000000 0.000000000 0.144578900 3 N 7.00 0.000000000 0.000000000 2.299232160 4 H 1.00 0.000000000 1.798752010 -3.242723170 5 H 1.00 0.000000000 -1.798752010 -3.242723170 Bond lengths in Bohr (Angstrom) 1-2 2.452878950 1-4 2.026981835 1-5 2.026981835 2-3 2.154653260 ( 1.298007641) ( 1.072632594) ( 1.072632594) ( 1.140193403) Bond angles 1-2-3 180.00000000 2-1-4 117.45116060 2-1-5 117.45116060 4-1-5 125.09767880 NUCLEAR CHARGE: 22 NUMBER OF PRIMITIVE AOS: 255 NUMBER OF SYMMETRY AOS: 224 NUMBER OF CONTRACTIONS: 184 ( 73A1 + 40B1 + 49B2 + 22A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 3 ( 3A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 14 ( 7A1 + 3B1 + 4B2 + 0A2 ) NUCLEAR REPULSION ENERGY 61.23094290 Eigenvalues of metric 1 0.295E-04 0.835E-04 0.109E-03 0.322E-03 0.417E-03 0.874E-03 0.116E-02 0.134E-02 2 0.937E-03 0.177E-02 0.598E-02 0.794E-02 0.114E-01 0.159E-01 0.267E-01 0.406E-01 3 0.627E-04 0.544E-03 0.693E-03 0.143E-02 0.196E-02 0.324E-02 0.488E-02 0.842E-02 4 0.544E-02 0.102E-01 0.228E-01 0.566E-01 0.906E-01 0.185E+00 0.240E+00 0.298E+00 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 225.706 MB (compressed) written to integral file ( 61.0%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 37398346. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15999475 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 46269082. AND WROTE 34861050. INTEGRALS IN 101 RECORDS. CPU TIME: 0.69 SEC, REAL TIME: 0.90 SEC SORT2 READ 34861050. AND WROTE 37398346. INTEGRALS IN 861 RECORDS. CPU TIME: 0.58 SEC, REAL TIME: 0.72 SEC FILE SIZES: FILE 1: 256.5 MBYTE, FILE 4: 423.7 MBYTE, TOTAL: 680.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 208.16 500 700 610 900 950 970 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 21.67 500 610 700 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 * 4.09 3.97 0.01 REAL TIME * 5.63 SEC DISK USED * 670.40 MB ********************************************************************************************************************************** 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: 6 ( 5 0 1 0 ) Number of active orbitals: 9 ( 4 3 2 0 ) Number of external orbitals: 169 ( 64 37 46 22 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 1408 (4036 determinants, 15876 intermediate states) State symmetry 2 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=4 Number of states: 1 Number of CSFs: 1268 (3920 determinants, 15876 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: 847 ( 22 closed/active, 366 closed/virtual, 0 active/active, 459 active/virtual ) Total number of variables: 8803 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 11 40 0 -147.99669947 -147.99669947 -0.00000000 0.00004364 0.00000000 0.00000001 0.62E-08 0.63 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.48E-08) Final energy: -147.99669947 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 2 1 s 0.99868 2.1 2.00000 0.00000 3 1 s 0.99929 3.1 2.00000 0.00000 1 1 s 1.00054 4.1 2.00000 0.00000 3 2 s 0.88550 3 4 s 0.27644 3 1 pz 0.27541 5.1 2.00000 0.00000 1 2 s -0.70772 1 1 pz 0.28919 4 1 s -0.68604 4 3 s 0.32352 6.1 1.00000 0.00000 1 1 pz -0.29189 2 2 s -0.87079 3 1 pz 0.45592 7.1 1.00000 0.00000 1 1 pz 0.45757 2 1 pz -0.75957 3 1 pz 0.52438 8.1 1.00000 0.00000 1 2 s 0.53927 1 4 s -0.34569 1 1 pz 0.77289 2 2 s -1.31616 2 5 s -0.33299 2 3 pz -0.28868 3 2 s 0.45239 3 4 s 0.38316 3 1 pz -0.90018 9.1 1.00000 0.00000 1 2 s 0.53012 1 1 pz 0.71668 1 2 pz 0.25278 2 5 s -0.25164 2 1 pz 1.68048 2 3 pz -0.46153 3 2 s -0.53514 3 4 s -0.34646 3 1 pz 0.85245 1.2 1.00000 0.00000 1 1 px 0.25875 2 1 px 0.69474 3 1 px 0.50342 2.2 1.00000 0.00000 1 1 px 0.73388 3 1 px -0.55147 3.2 1.00000 0.00000 1 1 px -0.63894 2 1 px 0.91593 3 1 px -0.78686 1.3 2.00000 0.00000 1 1 py 0.68671 4 1 s 0.86131 4 3 s -0.48075 2.3 1.00000 0.00000 2 1 py -0.69485 3 1 py -0.58305 3.3 1.00000 0.00000 2 1 py -0.74123 3 1 py 0.79280 4 1 s 0.25043 CI Coefficients of symmetry 1 ============================= 2200 220 20 0.94474353 2200 202 20 -0.14092473 2200 220 02 -0.12968115 2200 2ba 20 -0.08433959 2200 2ab 20 0.08433959 2200 022 20 -0.06492182 2200 a2b ba 0.05560289 2200 b2a ab 0.05560289 Energy: -148.05680916 CI Coefficients of symmetry 4 ============================= 2200 2a0 2b 0.67088520 2200 2b0 2a -0.67088520 2200 20a 2b -0.11365635 2200 20b 2a 0.11365635 2200 aba 2b 0.07570198 2200 bab 2a 0.07570198 2200 0a2 2b -0.06942780 2200 0b2 2a 0.06942780 Energy: -147.93658979 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -148.056809156146 Nuclear energy 61.23094290 Kinetic energy 147.96260947 One electron energy -320.67913963 Two electron energy 111.39138758 Virial ratio 2.00063665 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.58250916 Dipole moment /Debye 0.00000000 0.00000000 -1.48059060 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -147.936589793784 Nuclear energy 61.23094290 Kinetic energy 148.41472313 One electron energy -321.08950569 Two electron energy 111.92197299 Virial ratio 1.99677840 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.43165408 Dipole moment /Debye 0.00000000 0.00000000 -3.63890171 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> -0.582509158635 au = -1.480590599565 Debye !MCSCF expec <1.4|DMZ|1.4> -1.431654082177 au = -3.638901714208 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.65171 2 1 s 0.99868 2.1 2.00000 -15.59126 3 1 s 0.99929 3.1 2.00000 -11.28080 1 1 s 1.00054 4.1 2.00000 -0.94480 3 2 s 0.88550 3 4 s 0.27644 3 1 pz 0.27541 5.1 2.00000 -0.88580 1 2 s -0.70772 1 1 pz 0.28919 4 1 s -0.68604 4 3 s 0.32352 6.1 1.98444 -1.16588 1 1 pz -0.29202 2 2 s -0.87334 3 1 pz 0.45266 7.1 1.97685 -0.89251 1 1 pz 0.45452 2 1 pz -0.76195 3 1 pz 0.52611 8.1 0.02492 0.68740 1 2 s 0.64409 1 4 s -0.34505 1 1 pz 0.91393 2 2 s -1.28985 2 5 s -0.38059 2 1 pz 0.29511 2 3 pz -0.38367 3 2 s 0.32204 3 4 s 0.29640 3 1 pz -0.68847 9.1 0.01480 1.26798 1 2 s 0.39740 1 1 pz 0.52766 2 2 s 0.25640 2 1 pz 1.65528 2 3 pz -0.38569 3 2 s -0.62239 3 4 s -0.42283 3 1 pz 1.03158 1.2 1.95106 -0.60915 1 1 px 0.28273 2 1 px 0.69172 3 1 px 0.49185 2.2 1.45294 -0.23472 1 1 px 0.73449 3 1 px -0.55524 3.2 0.09538 0.27930 1 1 px -0.62799 2 1 px 0.92027 3 1 px -0.79151 1.3 2.00000 -0.64463 1 1 py 0.68671 4 1 s 0.86131 4 3 s -0.48075 2.3 1.95655 -0.57563 2 1 py -0.70658 3 1 py -0.57035 3.3 0.54307 0.06679 2 1 py -0.73007 3 1 py 0.80198 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 ============================= 2200 220 20 0.94205545 2200 202 20 -0.13789006 2200 220 02 -0.12899117 2200 2ab 20 0.09918918 2200 2ba 20 -0.09918918 2200 022 20 -0.06502386 2200 a2b ba 0.05449112 2200 b2a ab 0.05449112 Energy: -148.05680916 CI Coefficients of symmetry 4 ============================= 2200 2a0 2b 0.67203392 2200 2b0 2a -0.67203392 2200 20a 2b -0.10114805 2200 20b 2a 0.10114805 2200 aba 2b 0.07942610 2200 bab 2a 0.07942610 2200 0a2 2b -0.06971402 2200 0b2 2a 0.06971402 Energy: -147.93658979 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 220.73 500 700 610 900 950 970 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 21.67 500 610 700 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 * 5.13 1.04 3.97 0.01 REAL TIME * 6.79 SEC DISK USED * 670.40 MB ********************************************************************************************************************************** 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: 825 conf 1408 CSFs N elec internal: 19143 conf 48762 CSFs N-1 el internal: 22708 conf 96948 CSFs N-2 el internal: 15210 conf 102870 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 ( 3 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of active orbitals: 9 ( 4 3 2 0 ) Number of external orbitals: 169 ( 64 37 46 22 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.28 sec, npass= 1 Memory used: 0.83 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -148.05680916 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.72D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 96948 Number of internal configurations: 12516 Number of singly external configurations: 4317654 Number of doubly external configurations: 531717 Total number of contracted configurations: 4861887 Total number of uncontracted configurations: 389493102 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D+00 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 61.23094290 Core energy: -150.41029595 Zeroth-order valence energy: -12.03293623 Zeroth-order total energy: -101.21228928 First-order energy: -46.84451988 Diagonal Coupling coefficients finished. Storage: 4592769 words, CPU-Time: 0.26 seconds. Energy denominators for pairs finished in 0 passes. Storage: 686201 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 1.03614067 -0.01084220 -148.06765136 -0.01084220 -0.37419823 0.36D-01 0.55D-01 1.72 2 1 1 1.09531254 -0.41051763 -148.46732679 -0.39967543 -0.00167413 0.55D-03 0.21D-03 4.11 3 1 1 1.09662620 -0.41340707 -148.47021623 -0.00288945 -0.00180912 0.20D-04 0.38D-05 6.49 4 1 1 1.09692805 -0.41356832 -148.47037748 -0.00016125 -0.00004116 0.84D-06 0.16D-06 8.87 5 1 1 1.09698496 -0.41358830 -148.47039745 -0.00001998 -0.00005320 0.49D-07 0.66D-08 11.24 6 1 1 1.09699358 -0.41359110 -148.47040026 -0.00000280 -0.00000165 0.34D-08 0.36D-09 13.61 7 1 1 1.09699617 -0.41359180 -148.47040095 -0.00000070 -0.00000225 0.27D-09 0.21D-10 15.98 8 1 1 1.09699651 -0.41359187 -148.47040103 -0.00000007 -0.00000007 0.24D-10 0.14D-11 18.36 Energies without level shift correction: 8 1 1 1.09699651 -0.38449292 -148.44130208 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00721176 0.00350774 Space S -0.12147259 0.03796431 Space P -0.25580857 0.05552446 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.2% S 19.4% 17.9% P 0.3% 50.9% 0.5% Initialization: 4.4% Other: 3.4% Total CPU: 18.4 seconds ===================================== gnormi= 1.00350774 gnorms= 0.03796431 gnormp= 0.05552446 gnorm= 1.09699651 ecorri= -0.00721176 ecorrs= -0.12147259 ecorrp= -0.25580857 ecorr= -0.41359187 Reference coefficients greater than 0.0500000 ============================================= 222200220220 0.9420554 2222002/\220 0.1402752 222200202220 -0.1378903 222200220202 -0.1289909 222200/2\2/\ -0.0883333 2222002/\2/\ 0.0757689 222/\02/\220 0.0725431 222200022220 -0.0650236 222/0\/2\220 0.0545154 222/0\2202/\ 0.0536268 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 0.00350774 -0.00721173 0.39807660 Singles 0.03796431 -0.12147247 -0.26133148 Pairs 0.05552446 -0.25580854 -0.55033700 Total 1.09699651 -0.38449274 -0.41359187 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -148.05680916 Nuclear energy 61.23094290 Kinetic energy 148.27801265 One electron energy -320.52176725 Two electron energy 110.82042332 Virial quotient -1.00129748 Correlation energy -0.41359187 !RSPT2 STATE 1.1 Energy -148.470401029295 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.61634497 Dipole moment /Debye 0.00000000 0.00000000 -1.56659266 !RSPT expec <1.1|H|1.1> -148.448709244301 Correlation energy -0.42991304 !RSPT3 STATE 1.1 Energy -148.486722195380 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 220.73 500 700 610 900 950 970 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 21.67 500 610 700 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 * 66.35 61.21 1.04 3.97 0.01 REAL TIME * 69.51 SEC DISK USED * 670.40 MB ********************************************************************************************************************************** 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: 4 Singlet Number of electrons: 22 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 646 conf 1268 CSFs N elec internal: 18969 conf 48525 CSFs N-1 el internal: 21559 conf 95850 CSFs N-2 el internal: 12946 conf 99008 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 ( 3 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of active orbitals: 9 ( 4 3 2 0 ) Number of external orbitals: 169 ( 64 37 46 22 ) 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -147.93658979 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.53D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 95850 Number of internal configurations: 11902 Number of singly external configurations: 4249581 Number of doubly external configurations: 531717 Total number of contracted configurations: 4793200 Total number of uncontracted configurations: 374921977 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D+00 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 61.23094290 Core energy: -150.41029595 Zeroth-order valence energy: -11.31214562 Zeroth-order total energy: -100.49149867 First-order energy: -47.44509112 Diagonal Coupling coefficients finished. Storage: 4430760 words, CPU-Time: 0.24 seconds. Energy denominators for pairs finished in 0 passes. Storage: 679393 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 1.04337532 -0.01301259 -147.94960239 -0.01301259 -0.38832649 0.43D-01 0.57D-01 1.22 2 1 1 1.10199163 -0.42306970 -148.35965949 -0.41005710 -0.00061865 0.66D-03 0.26D-03 3.57 3 1 1 1.10352598 -0.42627219 -148.36286198 -0.00320249 -0.00203215 0.26D-04 0.47D-05 5.91 4 1 1 1.10383192 -0.42644548 -148.36303527 -0.00017329 0.00000004 0.13D-05 0.26D-06 8.24 5 1 1 1.10390640 -0.42647142 -148.36306122 -0.00002595 -0.00006233 0.84D-07 0.12D-07 10.57 6 1 1 1.10391529 -0.42647424 -148.36306403 -0.00000281 -0.00000002 0.64D-08 0.86D-09 12.91 7 1 1 1.10391899 -0.42647538 -148.36306517 -0.00000114 -0.00000276 0.55D-09 0.57D-10 15.24 8 1 1 1.10391938 -0.42647547 -148.36306527 -0.00000009 0.00000001 0.52D-10 0.51D-11 17.56 Energies without level shift correction: 8 1 1 1.10391938 -0.39529966 -148.33188945 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00550963 0.00266749 Space S -0.12916865 0.04424717 Space P -0.26062138 0.05700472 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.0% S 19.9% 18.8% P 0.3% 51.8% 0.5% Initialization: 2.2% Other: 3.5% Total CPU: 17.6 seconds ===================================== gnormi= 1.00266749 gnorms= 0.04424717 gnormp= 0.05700472 gnorm= 1.10391938 ecorri= -0.00550963 ecorrs= -0.12916865 ecorrp= -0.26062138 ecorr= -0.42647547 Reference coefficients greater than 0.0500000 ============================================= 2222002/022\ 0.9503995 22220020/22\ -0.1430451 222200/\/22\ 0.1244549 2222000/222\ -0.0985906 222200//\2\2 -0.0787283 222200/202\2 -0.0684881 222200//\22\ -0.0595773 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00266749 -0.00550960 0.41458694 Singles 0.04424717 -0.12916848 -0.27871122 Pairs 0.05700472 -0.26062133 -0.56235119 Total 1.10391938 -0.39529941 -0.42647547 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -147.93658979 Nuclear energy 61.23094290 Kinetic energy 148.60091162 One electron energy -320.70827402 Two electron energy 111.11426586 Virial quotient -0.99839943 Correlation energy -0.42647547 !RSPT2 STATE 1.4 Energy -148.363065266475 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.36456442 Dipole moment /Debye 0.00000000 0.00000000 -3.46837680 !RSPT expec <1.4|H|1.4> -148.333702350623 Correlation energy -0.43838026 !RSPT3 STATE 1.4 Energy -148.374970057961 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 220.73 500 700 610 900 950 970 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 21.67 500 610 700 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 * 126.67 60.32 61.21 1.04 3.97 0.01 REAL TIME * 131.26 SEC DISK USED * 670.40 MB ********************************************************************************************************************************** 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: 825 conf 1408 CSFs N elec internal: 19143 conf 48762 CSFs N-1 el internal: 22708 conf 96948 CSFs N-2 el internal: 15210 conf 102870 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 ( 3 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of active orbitals: 9 ( 4 3 2 0 ) Number of external orbitals: 169 ( 64 37 46 22 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -148.05680916 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.72D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 96948 Number of internal configurations: 12516 Number of singly external configurations: 4317654 Number of doubly external configurations: 531717 Total number of contracted configurations: 4861887 Total number of uncontracted configurations: 389493102 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D+00 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 61.23094290 Core energy: -150.41029595 Zeroth-order valence energy: -8.13590657 Zeroth-order total energy: -97.31525962 First-order energy: -50.74154954 Diagonal Coupling coefficients finished. Storage: 4592769 words, CPU-Time: 0.33 seconds. Energy denominators for pairs finished in 0 passes. Storage: 686201 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 1.03414012 -0.01024204 -148.06705119 -0.01024204 -0.37143124 0.34D-01 0.55D-01 1.45 2 1 1 1.09280477 -0.40693780 -148.46374695 -0.39669576 -0.00175746 0.47D-03 0.20D-03 3.92 3 1 1 1.09399887 -0.40967169 -148.46648085 -0.00273389 -0.00171471 0.16D-04 0.35D-05 6.31 4 1 1 1.09429171 -0.40982429 -148.46663345 -0.00015260 -0.00004770 0.63D-06 0.14D-06 8.71 5 1 1 1.09434290 -0.40984220 -148.46665136 -0.00001791 -0.00004808 0.33D-07 0.57D-08 11.11 6 1 1 1.09435128 -0.40984490 -148.46665406 -0.00000270 -0.00000214 0.19D-08 0.29D-09 13.69 7 1 1 1.09435351 -0.40984550 -148.46665465 -0.00000059 -0.00000192 0.13D-09 0.16D-10 16.39 8 1 1 1.09435386 -0.40984558 -148.46665473 -0.00000008 -0.00000011 0.96D-11 0.10D-11 19.09 Energies without level shift correction: 8 1 1 1.09435386 -0.38153942 -148.43834857 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00700210 0.00325393 Space S -0.11953095 0.03607190 Space P -0.25500637 0.05502802 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.2% S 19.4% 18.6% P 0.4% 51.8% 0.5% Initialization: 2.6% Other: 3.6% Total CPU: 19.1 seconds ===================================== gnormi= 1.00325393 gnorms= 0.03607190 gnormp= 0.05502802 gnorm= 1.09435386 ecorri= -0.00700210 ecorrs= -0.11953095 ecorrp= -0.25500637 ecorr= -0.40984558 Reference coefficients greater than 0.0500000 ============================================= 222200220220 0.9420554 2222002/\220 0.1402752 222200202220 -0.1378903 222200220202 -0.1289909 222200/2\2/\ -0.0883333 2222002/\2/\ 0.0757689 222/\02/\220 0.0725431 222200022220 -0.0650236 222/0\/2\220 0.0545154 222/0\2202/\ 0.0536268 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 0.00325393 -0.00700208 0.39480226 Singles 0.03607190 -0.11953084 -0.25679762 Pairs 0.05502802 -0.25500634 -0.54785022 Total 1.09435386 -0.38153926 -0.40984558 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -148.05680916 Nuclear energy 61.23094290 Kinetic energy 148.26387801 One electron energy -320.50635168 Two electron energy 110.80875405 Virial quotient -1.00136767 Correlation energy -0.40984558 !RSPT2 STATE 1.1 Energy -148.466654731895 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.61147389 Dipole moment /Debye 0.00000000 0.00000000 -1.55421161 !RSPT expec <1.1|H|1.1> -148.449609805733 Correlation energy -0.42986292 !RSPT3 STATE 1.1 Energy -148.486672071922 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 220.73 500 700 610 900 950 970 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 21.67 500 610 700 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 * 198.31 71.64 60.32 61.21 1.04 3.97 0.01 REAL TIME * 204.67 SEC DISK USED * 670.40 MB ********************************************************************************************************************************** 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: 4 Singlet Number of electrons: 22 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 646 conf 1268 CSFs N elec internal: 18969 conf 48525 CSFs N-1 el internal: 21559 conf 95850 CSFs N-2 el internal: 12946 conf 99008 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 ( 3 0 0 0 ) Number of closed-shell orbitals: 3 ( 2 0 1 0 ) Number of active orbitals: 9 ( 4 3 2 0 ) Number of external orbitals: 169 ( 64 37 46 22 ) 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -147.93658979 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.53D-02 Number of N-2 electron functions: 144 Number of N-1 electron functions: 95850 Number of internal configurations: 11902 Number of singly external configurations: 4249581 Number of doubly external configurations: 531717 Total number of contracted configurations: 4793200 Total number of uncontracted configurations: 374921977 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D+00 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 61.23094290 Core energy: -150.41029595 Zeroth-order valence energy: -7.62308525 Zeroth-order total energy: -96.80243830 First-order energy: -51.13415149 Diagonal Coupling coefficients finished. Storage: 4430760 words, CPU-Time: 0.41 seconds. Energy denominators for pairs finished in 0 passes. Storage: 679393 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 1.03656873 -0.01097062 -147.94756041 -0.01097062 -0.37986830 0.37D-01 0.55D-01 1.88 2 1 1 1.09384975 -0.41222753 -148.34881733 -0.40125691 -0.00077821 0.47D-03 0.22D-03 4.65 3 1 1 1.09507971 -0.41503885 -148.35162865 -0.00281132 -0.00179469 0.17D-04 0.35D-05 7.35 4 1 1 1.09536319 -0.41519064 -148.35178043 -0.00015179 -0.00001179 0.65D-06 0.17D-06 10.11 5 1 1 1.09541858 -0.41520992 -148.35179972 -0.00001928 -0.00005018 0.36D-07 0.63D-08 12.84 6 1 1 1.09542670 -0.41521256 -148.35180236 -0.00000264 -0.00000080 0.22D-08 0.37D-09 15.49 7 1 1 1.09542917 -0.41521322 -148.35180302 -0.00000066 -0.00000199 0.15D-09 0.20D-10 18.13 8 1 1 1.09542955 -0.41521331 -148.35180310 -0.00000009 -0.00000006 0.12D-10 0.14D-11 20.77 Energies without level shift correction: 8 1 1 1.09542955 -0.38658444 -148.32317424 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00515645 0.00226027 Space S -0.12337168 0.03779633 Space P -0.25805631 0.05537296 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.3% S 18.8% 18.8% P 0.4% 50.4% 0.6% Initialization: 2.8% Other: 3.9% Total CPU: 20.8 seconds ===================================== gnormi= 1.00226027 gnorms= 0.03779633 gnormp= 0.05537296 gnorm= 1.09542955 ecorri= -0.00515645 ecorrs= -0.12337168 ecorrp= -0.25805631 ecorr= -0.41521331 Reference coefficients greater than 0.0500000 ============================================= 2222002/022\ 0.9503995 22220020/22\ -0.1430451 222200/\/22\ 0.1244549 2222000/222\ -0.0985906 222200//\2\2 -0.0787283 222200/202\2 -0.0684881 222200//\22\ -0.0595773 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00226027 -0.00515643 0.40413652 Singles 0.03779633 -0.12337157 -0.26501604 Pairs 0.05537296 -0.25805628 -0.55433378 Total 1.09542955 -0.38658427 -0.41521331 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -147.93658979 Nuclear energy 61.23094290 Kinetic energy 148.61344810 One electron energy -320.75654527 Two electron energy 111.17379927 Virial quotient -0.99823943 Correlation energy -0.41521331 !RSPT2 STATE 1.4 Energy -148.351803101517 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.38330479 Dipole moment /Debye 0.00000000 0.00000000 -3.51601008 !RSPT expec <1.4|H|1.4> -148.334971217867 Correlation energy -0.43639880 !RSPT3 STATE 1.4 Energy -148.372988593429 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 220.73 500 700 610 900 950 970 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 21.67 500 610 700 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 * 268.91 70.60 71.64 60.32 61.21 1.04 3.97 0.01 REAL TIME * 277.27 SEC DISK USED * 670.40 MB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -148.372988593429 RS3 RS3 RS3 RS3 MULTI -148.37298859 -148.48667207 -148.37497006 -148.48672220 -147.93658979 ********************************************************************************************************************************** Molpro calculation terminated