Primary working directories: /scratch/udiudb42 Secondary working directories: /scratch/udiudb42 blaslib=default mxmblk=120 mxmbln=120 ncache= 43200 mindgm= 33 mindgv= 33 mindgc= 12 mindgl= 33 mindgr= 32 noblas=0 nroll=4 minvec=7 default implementation of scratch files=df Including file /cineca/prod/molpro2002.6/lib/molproi.rc ***,HCS geometry optimization: CCSD(T)/cc-pVQZ memory,66,M basis=vqz !spdf,h,vqz;c; !spdfg,c,vqz;c; !s,c,5.584,15.109,40.881; !p,c,5.996,18.057,54.382; !d,c,5.888,22.804; !f,c,6.116; !spdfg,s,vqz;c; !s,s,3.807,7.780,15.901; !p,s,3.522,7.539,16.139; !d,s,3.116,8.524,23.3231; !f,s,2.801,12.703; !g,s,2.739; !end L1= 1.08766422 ang L2= 1.56602293 ang !A1= 131.98969786 degree A1=180.0 geometry={H1 C2 1 L1 S3 2 L2 1 A1} int ! C2v symm rhf;wf,22,1,0; rhf;wf,23,1,1; ! DOPPIETTO - symm:1 !rccsd(t);core,1,0,0,0;wf,23,1,1; rccsd(t);wf,23,1,1; rhf;wf,22,1,0; rhf;wf,23,2,1; ! DOPPIETTO - symm:2 !rccsd(t);core,1,0,0,0;wf,23,2,1; rccsd(t);wf,23,2,1; rhf;wf,22,1,0; rhf;wf,23,3,1; ! DOPPIETTO - symm:3 !rccsd(t);core,1,0,0,0;wf,23,3,1; rccsd(t);wf,23,3,1; rhf;wf,22,1,0; rhf;wf,23,4,1; ! DOPPIETTO - symm:4 !rccsd(t);core,1,0,0,0;wf,23,4,1; rccsd(t);wf,23,4,1; --- Variables initialized (303), CPU time= .00 sec Default parameters read. Elapsed time= .02 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University of Birmingham, 1997 Version 2002.6 linked 8 Jul 2003 15:41:21 ********************************************************************************************************************************** LABEL * HCS GEOMETRY OPTIMIZATION: CCSD(T)/CC-PVQZ AIX-5.1/sp131(43P) 64 bit version DATE: 22-Jul-03 TIME: 16:46:45 ********************************************************************************************************************************** Installed patches: dft_orbital_hi enest_dummy fujitsu-ssl2 fujitsu_conf modelopt molden_orbital_normalization mpputil mxm_fujitsu nec_parse patcher_printf readop_multipole_np ********************************************************************************************************************************** SETTING BASIS = VQZ SETTING L1 = 1.08766422 ANG SETTING L2 = 1.56602293 ANG SETTING A1 = 180.00000000 Variable memory set to 66000000 words, buffer space 230000 words Using spherical harmonics Library entry H S cc-pVQZ selected for orbital group 1 Library entry H P cc-pVQZ selected for orbital group 1 Library entry H D cc-pVQZ selected for orbital group 1 Library entry H F cc-pVQZ selected for orbital group 1 Library entry C S cc-pVQZ selected for orbital group 2 Library entry C P cc-pVQZ selected for orbital group 2 Library entry C D cc-pVQZ selected for orbital group 2 Library entry C F cc-pVQZ selected for orbital group 2 Library entry C G cc-pVQZ selected for orbital group 2 Library entry S S cc-pVQZ selected for orbital group 3 Library entry S P cc-pVQZ selected for orbital group 3 Library entry S D cc-pVQZ selected for orbital group 3 Library entry S F cc-pVQZ selected for orbital group 3 Library entry S G cc-pVQZ selected for orbital group 3 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Orientation using atomic masses Molecule type: Linear Symmetry elements: X,Y Rotational constants: 19.2050861 19.2050861 .0000000 GHz Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 H1 1.00 .000000000 .000000000 -4.114113424 2 C2 6.00 .000000000 .000000000 -2.058726081 3 S3 16.00 .000000000 .000000000 .900628149 Bond lengths in Bohr (Angstrom) 1--2 2.055387343 2--3 2.959354230 (1.087664220) (1.566022930) Bond angles 1--2--3 180.00000000 NUCLEAR CHARGE: 23 NUMBER OF PRIMITIVE AOS: 222 NUMBER OF SYMMETRY AOS: 187 NUMBER OF CONTRACTIONS: 144 ( 59A1 + 34B1 + 34B2 + 17A2 ) NUMBER OF CORE ORBITALS: 6 ( 4A1 + 1B1 + 1B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 9 ( 5A1 + 2B1 + 2B2 + 0A2 ) NUCLEAR REPULSION ENERGY 38.54926055 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 3 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 3 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 4: 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 Eigenvalues of metric 1 .583E-04 .167E-03 .190E-03 .308E-03 .581E-03 .144E-02 .187E-02 .328E-02 2 .177E-03 .421E-02 .692E-02 .126E-01 .291E-01 .475E-01 .902E-01 .115E+00 3 .177E-03 .421E-02 .692E-02 .126E-01 .291E-01 .475E-01 .902E-01 .115E+00 4 .108E+00 .127E+00 .191E+00 .210E+00 .395E+00 .519E+00 .612E+00 .731E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 58.196 MB (compressed) written to integral file ( 42.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 14151755. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 14151755 RECORD LENGTH: 524288 Memory used in sort: 14.71 MW SORT1 READ 17105361. AND WROTE 10740107. INTEGRALS IN 31 RECORDS. CPU TIME: 2.06 SEC, REAL TIME: 2.57 SEC SORT2 READ 10740107. AND WROTE 14151755. INTEGRALS IN 222 RECORDS. CPU TIME: .97 SEC, REAL TIME: 2.23 SEC FILE SIZES: FILE 1: 61.7 MBYTE, FILE 4: 130.1 MBYTE, TOTAL: 191.7 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: .000000 .000000 .000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 51.46 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER PROGRAMS * TOTAL INT CPU TIMES * 20.17 20.12 REAL TIME * 23.13 SEC DISK USED * 192.20 MB ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: .00 (CLOSED) .00 (OPEN) Orbital guess generated from atomic densities. Occupancy: 7 2 2 0 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 .000D+00 .000D+00 -435.59828803 387.911888 .000000 .000000 -1.318912 0 2 .000D+00 .687D-02 -435.63491547 391.576149 .000000 .000000 -.355440 1 3 .129D-01 .444D-02 -435.65007380 392.134797 .000000 .000000 -1.179301 2 4 .715D-02 .160D-02 -435.65209094 391.627469 .000000 .000000 -.985762 3 5 .281D-02 .261D-03 -435.65220552 391.745834 .000000 .000000 -1.019228 4 6 .869D-03 .120D-03 -435.65222648 391.742137 .000000 .000000 -1.018827 5 7 .289D-03 .334D-04 -435.65222865 391.739214 .000000 .000000 -1.018193 6 8 .119D-03 .446D-05 -435.65222869 391.739332 .000000 .000000 -1.018432 7 9 .177D-04 .599D-06 -435.65222870 391.739466 .000000 .000000 -1.018432 7 10 .181D-05 .141D-06 -435.65222870 391.739432 .000000 .000000 -1.018413 0 Final occupancy: 7 2 2 0 !RHF STATE 1.1 ENERGY -435.65222870 Nuclear energy 38.54926055 One-electron energy -670.07120534 Two-electron energy 195.86971609 Virial quotient -1.00106339 !RHF STATE 1.1 DIPOLE MOMENTS: .00000000 .00000000 -1.01841348 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 51.46 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 2 3 .39 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL RHF-SCF INT CPU TIMES * 24.30 4.13 20.12 REAL TIME * 28.05 SEC DISK USED * 192.20 MB ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 12+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY=Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -.30 (CLOSED) .00 (OPEN) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 .000D+00 .000D+00 -435.73169769 403.344147 .000000 .000000 1.854639 0 2 .000D+00 .243D-02 -435.73990362 402.599015 .000000 .000000 1.415212 1 3 .418D-02 .109D-02 -435.74191038 402.332025 .000000 .000000 1.684946 2 4 .300D-01 .557D-03 -435.74309243 402.351556 .000000 .000000 1.725059 3 5 .238D-01 .259D-03 -435.74373156 402.283492 .000000 .000000 1.850010 4 6 .199D-01 .180D-03 -435.74417287 402.238285 .000000 .000000 1.992046 5 7 .159D-01 .116D-03 -435.74444437 402.146998 .000000 .000000 2.181181 6 8 .157D-01 .429D-04 -435.74446738 402.100468 .000000 .000000 2.230299 7 9 .301D-02 .209D-04 -435.74447216 402.083538 .000000 .000000 2.261941 8 10 .338D-02 .142D-04 -435.74447366 402.078867 .000000 .000000 2.257664 9 11 .748D-03 .440D-05 -435.74447403 402.074953 .000000 .000000 2.262272 9 12 .107D-02 .132D-05 -435.74447406 402.074098 .000000 .000000 2.262554 9 13 .297D-03 .588D-06 -435.74447406 402.073765 .000000 .000000 2.263161 9 14 .102D-03 .192D-06 -435.74447406 402.073701 .000000 .000000 2.263258 9 15 .207D-04 .644D-07 -435.74447406 402.073618 .000000 .000000 2.263361 9 16 .132D-04 .158D-07 -435.74447406 402.073604 .000000 .000000 2.263381 8 17 .233D-05 .533D-08 -435.74447406 402.073604 .000000 .000000 2.263381 0 Final alpha occupancy: 8 2 2 0 Final beta occupancy: 7 2 2 0 !RHF STATE 1.1 ENERGY -435.74447406 Nuclear energy 38.54926055 One-electron energy -675.33053636 Two-electron energy 201.03680175 Virial quotient -.99981610 !RHF STATE 1.1 DIPOLE MOMENTS: .00000000 .00000000 2.26338105 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 51.46 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 2 4 .69 700 1000 2100 2101 GEOM BASIS RHF RHF PROGRAMS * TOTAL RHF-SCF RHF-SCF INT CPU TIMES * 31.62 7.32 4.13 20.12 REAL TIME * 36.39 SEC DISK USED * 192.20 MB ********************************************************************************************************************************** 1PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-10 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 6 ( 4 1 1 0 ) Number of closed-shell orbitals: 5 ( 3 1 1 0 ) Number of active orbitals: 1 ( 1 0 0 0 ) Number of external orbitals: 132 ( 51 32 32 17 ) Number of N-1 electron functions: 11 Number of N-2 electron functions: 55 Number of singly external CSFs: 492 Number of doubly external CSFs: 199626 Total number of CSFs: 200118 Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Reference energy: -435.74447406 ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.16252785 -.34607866 -436.09055272 -.34607866 -.01718058 .11D-01 .38D-02 0 0 4.78 2 1.19076584 -.36073319 -436.10520726 -.01465453 -.00293991 .19D-02 .11D-02 0 0 7.47 3 1.21033247 -.36295139 -436.10742545 -.00221819 -.00117578 .19D-02 .23D-03 1 1 9.96 4 1.23285399 -.36613655 -436.11061061 -.00318516 -.00059446 .10D-02 .14D-03 2 2 12.66 5 1.27811359 -.36922078 -436.11369484 -.00308423 -.00018618 .37D-03 .31D-04 3 3 15.38 6 1.32422742 -.37070177 -436.11517583 -.00148100 -.00002395 .43D-04 .56D-05 4 4 18.23 7 1.33994591 -.37125453 -436.11572860 -.00055276 -.00000419 .22D-05 .21D-05 5 5 20.88 8 1.34142872 -.37124311 -436.11571717 .00001142 -.00000063 .75D-06 .23D-06 6 6 23.49 9 1.34314518 -.37128469 -436.11575875 -.00004158 -.00000011 .15D-06 .31D-07 6 2 26.20 10 1.34325934 -.37128617 -436.11576024 -.00000149 -.00000003 .51D-07 .72D-08 6 1 29.07 11 1.34348337 -.37129491 -436.11576897 -.00000873 -.00000001 .22D-07 .19D-08 6 3 31.63 12 1.34348243 -.37129306 -436.11576712 .00000185 .00000000 .48D-08 .58D-09 6 4 34.20 13 1.34346197 -.37129063 -436.11576469 .00000242 .00000000 .37D-09 .14D-09 6 5 36.97 14 1.34345122 -.37128957 -436.11576364 .00000106 .00000000 .48D-10 .35D-10 6 3 39.72 15 1.34344239 -.37128937 -436.11576343 .00000020 .00000000 .34D-11 .41D-11 6 6 42.55 Norm of t1 vector: .14165590 S-energy: -.00106572 T1 diagnostic: .07982225 Norm of t2 vector: .20178649 P-energy: -.37022365 Alpha-Beta: -.29234302 Alpha-Alpha: -.04603231 Beta-Beta: -.03184832 Spin contamination .00000000 Memory could be reduced to 9.0 Mword without degradation in triples RESULTS ======= !RHF-RCCSD ENERGY -436.115763431494 !RHF-RCCSD[T] ENERGY -436.147529414963 (Triples contribution -.03176598) !RHF-RCCSD-T ENERGY -436.143797430237 (Triples contribution -.02803400) Reference energy -435.744474062189 Correlation energy -.399653548308 !RHF-RCCSD(T) ENERGY -436.144127610496 (Triples contribution -.02836418) Program statistics: Available memory in ccsd: 65999900 Min. memory needed in ccsd: 699376 Max. memory used in ccsd: 923347 Max. memory used in cckext: 871137 (15 integral passes) Max. memory used in cckint: 874315 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 51.46 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 2 4 .69 700 1000 2100 2101 GEOM BASIS RHF RHF PROGRAMS * TOTAL RCCSD(T) RHF-SCF RHF-SCF INT CPU TIMES * 108.53 76.91 7.32 4.13 20.12 REAL TIME * 120.12 SEC DISK USED * 192.20 MB ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: .00 (CLOSED) .00 (OPEN) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 .000D+00 .000D+00 -435.65222870 391.739432 .000000 .000000 -1.018413 0 2 .000D+00 .195D-05 -435.65222870 391.739464 .000000 .000000 -1.018434 0 Final occupancy: 7 2 2 0 !RHF STATE 1.1 ENERGY -435.65222870 Nuclear energy 38.54926055 One-electron energy -670.07122145 Two-electron energy 195.86973220 Virial quotient -1.00106337 !RHF STATE 1.1 DIPOLE MOMENTS: .00000000 .00000000 -1.01843368 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 51.46 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 2 5 .93 700 1000 2100 2101 2102 GEOM BASIS RHF RHF RHF PROGRAMS * TOTAL RHF-SCF RCCSD(T) RHF-SCF RHF-SCF INT CPU TIMES * 109.30 0.77 76.91 7.32 4.13 20.12 REAL TIME * 121.47 SEC DISK USED * 192.20 MB ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 12+ 11- SPACE SYMMETRY=2 SPIN SYMMETRY=Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -.30 (CLOSED) .00 (OPEN) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Molecular orbital dump at record 2103.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 .000D+00 .000D+00 -435.25682141 393.355555 .000000 .000000 6.390196 0 2 .000D+00 .665D-02 -435.34649741 400.643863 .000000 .000000 3.182235 1 3 .111D+00 .300D-02 -435.36023633 400.275529 .000000 .000000 2.711049 2 4 .391D-01 .156D-02 -435.36931338 400.758664 .000000 .000000 1.935002 3 5 .368D-01 .117D-02 -435.37871799 401.221203 .000000 .000000 .941795 4 6 .530D-01 .616D-03 -435.38191603 401.519153 .000000 .000000 .302092 5 7 .362D-01 .280D-03 -435.38258815 401.646017 .000000 .000000 .034546 6 8 .214D-01 .113D-03 -435.38266960 401.663270 .000000 .000000 -.039655 7 9 .120D-01 .328D-04 -435.38267540 401.658969 .000000 .000000 -.044872 8 10 .283D-02 .212D-04 -435.38268026 401.661091 .000000 .000000 -.048375 9 11 .273D-02 .152D-04 -435.38268400 401.662349 .000000 .000000 -.052359 9 12 .332D-02 .730D-05 -435.38268475 401.665585 .000000 .000000 -.053508 9 13 .167D-02 .373D-05 -435.38268488 401.666054 .000000 .000000 -.054666 9 14 .538D-03 .298D-05 -435.38268498 401.667359 .000000 .000000 -.055308 9 15 .344D-03 .176D-05 -435.38268504 401.668418 .000000 .000000 -.056396 9 16 .568D-03 .606D-06 -435.38268505 401.668638 .000000 .000000 -.056797 9 17 .233D-03 .201D-06 -435.38268505 401.668612 .000000 .000000 -.056929 9 18 .491D-04 .970D-07 -435.38268505 401.668577 .000000 .000000 -.057007 9 19 .200D-04 .475D-07 -435.38268505 401.668577 .000000 .000000 -.057051 9 20 .618D-05 .250D-07 -435.38268505 401.668575 .000000 .000000 -.057055 0 Final alpha occupancy: 8 2 2 0 Final beta occupancy: 8 1 2 0 !RHF STATE 1.2 ENERGY -435.38268505 Nuclear energy 38.54926055 One-electron energy -674.76623326 Two-electron energy 200.83428766 Virial quotient -.99765910 !RHF STATE 1.2 DIPOLE MOMENTS: .00000000 .00000000 -.05705539 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 51.46 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 2 6 1.23 700 1000 2100 2101 2102 2103 GEOM BASIS RHF RHF RHF RHF PROGRAMS * TOTAL RHF-SCF RHF-SCF RCCSD(T) RHF-SCF RHF-SCF INT CPU TIMES * 117.61 8.30 0.77 76.91 7.32 4.13 20.12 REAL TIME * 131.01 SEC DISK USED * 192.20 MB ********************************************************************************************************************************** 1PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-10 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 6 ( 4 1 1 0 ) Number of closed-shell orbitals: 5 ( 4 0 1 0 ) Number of active orbitals: 1 ( 0 1 0 0 ) Number of external orbitals: 132 ( 51 32 32 17 ) Number of N-1 electron functions: 11 Number of N-2 electron functions: 55 Number of singly external CSFs: 505 Number of doubly external CSFs: 202027 Total number of CSFs: 202532 Molecular orbitals read from record 2103.2 Type=RHF/CANONICAL (state 1.2) Reference energy: -435.38268505 ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.23728625 -.36444199 -435.74712704 -.36444199 -.01981263 .51D-02 .34D-01 0 0 4.71 2 3.23092881 -.38183146 -435.76451650 -.01738946 -.07591420 .51D-03 .15D+01 0 0 7.67 UNREASONABLE NORM. CALCULATION STOPPED Norm of t1 vector: .01001070 S-energy: -.00253670 T1 diagnostic: .01860705 Norm of t2 vector: 2.22091811 P-energy: -.37929476 Alpha-Beta: -.30490699 Alpha-Alpha: -.04720394 Beta-Beta: -.02718383 Spin contamination .00000000 RESULTS ======= Reference energy -435.382685047385 Correlation energy -.381831456618 !RHF-RCCSD ENERGY -435.764516504003 Program statistics: Available memory in ccsd: 65999900 Min. memory needed in ccsd: 706197 Max. memory used in ccsd: 933881 Max. memory used in cckext: 885025 ( 2 integral passes) Max. memory used in cckint: 872202 ( 1 integral passes) ERROR EXIT CURRENT STACK: CIPRO MAIN ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 51.46 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 2 6 1.23 700 1000 2100 2101 2102 2103 GEOM BASIS RHF RHF RHF RHF 5 14 17.27 4000 4001 4002 4003 1380 35020 3600 3601 35000 35001 35010 35011 7005 8005 6 5 5.02 4000 4001 4002 7006 8006 7 8 4.23 4200 4201 4202 4203 4204 4205 4100 4101 8 6 9.64 5400 5401 5402 5200 5201 5202 PROGRAMS * TOTAL RCCSD(T) RHF-SCF RHF-SCF RCCSD(T) RHF-SCF RHF-SCF INT CPU TIMES * 125.30 7.68 8.30 0.77 76.91 7.32 4.13 20.12 REAL TIME * 140.12 SEC DISK USED * 192.20 MB **********************************************************************************************************************************