Primary working directories: /tmp/nickw Secondary working directories: /tmp/nickw blaslib=mkl_p3 mxmblk= 64 mxmbln= 64 ncache= 12288 mindgm= 20 mindgv= 20 mindgc= 16 mindgl= 7 mindgr= 2 noblas=0 nroll=2 minvec=7 default implementation of scratch files=df ***, Including file /home/nickw/version/molpro2002.6/examples/../bin/molproi.rc ***,Na2 ! Potential curve of the Na2 molecule ! using 1-ve ECP + CPP gprint,basis,orbitals; rvec=[2.9,3.0,3.1,3.2,3.3] ang do i=1,#rvec rNa2=rvec(i) geometry={na;na,na,rNa2} basis={ ecp,na,ecp10sdf; ! ecp input s,na,even,8,3,.5; ! basis input p,na,even,6,3,.2; d,na,.12,.03; } cpp,init,1; ! CPP input na,1,.9947,,,.62; hf; ehf(i)=energy cisd;core; eci(i)=energy enddo table,rvec,ehf,eci --- Variables initialized (295), CPU time= 0.01 sec Default parameters read. Elapsed time= 0.02 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University of Birmingham, 1997 Version 2002.6 linked 21 Feb 2003 18:22:00 ********************************************************************************************************************************** LABEL * NA2 Linux-2.4.19-4GB/tcpc6(i686) 32 bit version DATE: 22-Feb-03 TIME: 01:45:18 ********************************************************************************************************************************** Patch level: 0 Modules: almlof bench cfit develop direct dmscf doc docdev lccsd local lx mpp ********************************************************************************************************************************** SETTING RVEC(1) = 2.90000000 ANG SETTING RVEC(2) = 3.00000000 ANG SETTING RVEC(3) = 3.10000000 ANG SETTING RVEC(4) = 3.20000000 ANG SETTING RVEC(5) = 3.30000000 ANG DO I = 1.00000000 DO I = 1.00000000 SETTING RNA2 = 2.90000000 ANG Variable memory set to 8000000 words, buffer space 230000 words Using spherical harmonics Library entry Na ECP ECP10SDF selected for group 1 Even tempered Na S selected for group 1 nprim= 8 centre= 0.500 ratio= 3.000 dratio= 1.000 Even tempered Na P selected for group 1 nprim= 6 centre= 0.200 ratio= 3.000 dratio= 1.000 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,Z Rotational constants: 5.2277475 5.2277475 0.0000000 GHz Point group D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 NA 1.00 0.000000000 0.000000000 -2.740102683 2 NA 1.00 0.000000000 0.000000000 2.740102683 Bond lengths in Bohr (Angstrom) 1--2 5.480205367 (2.900000000) NA CORE POTENTIAL f POTENTIAL POWERS 2 EXPONENTIALS 1.000000 COEFFICIENTS 0.000000 s - f POTENTIAL POWERS 2 EXPONENTIALS 1.378000 COEFFICIENTS 10.83900 p - f POTENTIAL POWERS 2 EXPONENTIALS 0.6639000 COEFFICIENTS 2.303000 d - f POTENTIAL POWERS 2 EXPONENTIALS 0.9249000 COEFFICIENTS -1.777000 BASIS DATA Nr Sym Nuc Type Exponents Contraction coefficients 1.1 Ag 1 1s 23.382686 1.000000 2 1s 2.1 Ag 1 1s 7.794229 1.000000 2 1s 3.1 Ag 1 1s 2.598076 1.000000 2 1s 4.1 Ag 1 1s 0.866025 1.000000 2 1s 5.1 Ag 1 1s 0.288675 1.000000 2 1s 6.1 Ag 1 1s 0.096225 1.000000 2 1s 7.1 Ag 1 1s 0.032075 1.000000 2 1s 8.1 Ag 1 1s 0.010692 1.000000 2 1s 9.1 Ag 1 2pz 3.117691 1.000000 2 -2pz 10.1 Ag 1 2pz 1.039230 1.000000 2 -2pz 11.1 Ag 1 2pz 0.346410 1.000000 2 -2pz 12.1 Ag 1 2pz 0.115470 1.000000 2 -2pz 13.1 Ag 1 2pz 0.038490 1.000000 2 -2pz 14.1 Ag 1 2pz 0.012830 1.000000 2 -2pz 15.1 Ag 1 3d0 0.120000 1.000000 2 3d0 16.1 Ag 1 3d2+ 0.120000 1.000000 2 3d2+ 17.1 Ag 1 3d0 0.030000 1.000000 2 3d0 18.1 Ag 1 3d2+ 0.030000 1.000000 2 3d2+ 1.2 B3u 1 2px 3.117691 1.000000 2 2px 2.2 B3u 1 2px 1.039230 1.000000 2 2px 3.2 B3u 1 2px 0.346410 1.000000 2 2px 4.2 B3u 1 2px 0.115470 1.000000 2 2px 5.2 B3u 1 2px 0.038490 1.000000 2 2px 6.2 B3u 1 2px 0.012830 1.000000 2 2px 7.2 B3u 1 3d1+ 0.120000 1.000000 2 -3d1+ 8.2 B3u 1 3d1+ 0.030000 1.000000 2 -3d1+ 1.3 B2u 1 2py 3.117691 1.000000 2 2py 2.3 B2u 1 2py 1.039230 1.000000 2 2py 3.3 B2u 1 2py 0.346410 1.000000 2 2py 4.3 B2u 1 2py 0.115470 1.000000 2 2py 5.3 B2u 1 2py 0.038490 1.000000 2 2py 6.3 B2u 1 2py 0.012830 1.000000 2 2py 7.3 B2u 1 3d1- 0.120000 1.000000 2 -3d1- 8.3 B2u 1 3d1- 0.030000 1.000000 2 -3d1- 1.4 B1g 1 3d2- 0.120000 1.000000 2 3d2- 2.4 B1g 1 3d2- 0.030000 1.000000 2 3d2- 1.5 B1u 1 1s 23.382686 1.000000 2 -1s 2.5 B1u 1 1s 7.794229 1.000000 2 -1s 3.5 B1u 1 1s 2.598076 1.000000 2 -1s 4.5 B1u 1 1s 0.866025 1.000000 2 -1s 5.5 B1u 1 1s 0.288675 1.000000 2 -1s 6.5 B1u 1 1s 0.096225 1.000000 2 -1s 7.5 B1u 1 1s 0.032075 1.000000 2 -1s 8.5 B1u 1 1s 0.010692 1.000000 2 -1s 9.5 B1u 1 2pz 3.117691 1.000000 2 2pz 10.5 B1u 1 2pz 1.039230 1.000000 2 2pz 11.5 B1u 1 2pz 0.346410 1.000000 2 2pz 12.5 B1u 1 2pz 0.115470 1.000000 2 2pz 13.5 B1u 1 2pz 0.038490 1.000000 2 2pz 14.5 B1u 1 2pz 0.012830 1.000000 2 2pz 15.5 B1u 1 3d0 0.120000 1.000000 2 -3d0 16.5 B1u 1 3d2+ 0.120000 1.000000 2 -3d2+ 17.5 B1u 1 3d0 0.030000 1.000000 2 -3d0 18.5 B1u 1 3d2+ 0.030000 1.000000 2 -3d2+ 1.6 B2g 1 2px 3.117691 1.000000 2 -2px 2.6 B2g 1 2px 1.039230 1.000000 2 -2px 3.6 B2g 1 2px 0.346410 1.000000 2 -2px 4.6 B2g 1 2px 0.115470 1.000000 2 -2px 5.6 B2g 1 2px 0.038490 1.000000 2 -2px 6.6 B2g 1 2px 0.012830 1.000000 2 -2px 7.6 B2g 1 3d1+ 0.120000 1.000000 2 3d1+ 8.6 B2g 1 3d1+ 0.030000 1.000000 2 3d1+ 1.7 B3g 1 2py 3.117691 1.000000 2 -2py 2.7 B3g 1 2py 1.039230 1.000000 2 -2py 3.7 B3g 1 2py 0.346410 1.000000 2 -2py 4.7 B3g 1 2py 0.115470 1.000000 2 -2py 5.7 B3g 1 2py 0.038490 1.000000 2 -2py 6.7 B3g 1 2py 0.012830 1.000000 2 -2py 7.7 B3g 1 3d1- 0.120000 1.000000 2 3d1- 8.7 B3g 1 3d1- 0.030000 1.000000 2 3d1- 1.8 Au 1 3d2- 0.120000 1.000000 2 -3d2- 2.8 Au 1 3d2- 0.030000 1.000000 2 -3d2- NUCLEAR CHARGE: 2 NUMBER OF PRIMITIVE AOS: 76 NUMBER OF SYMMETRY AOS: 72 NUMBER OF CONTRACTIONS: 72 ( 18Ag + 8B3u + 8B2u + 2B1g + 18B1u + 8B2g + 8B3g + 2Au ) NUMBER OF CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 8 ( 2Ag + 1B3u + 1B2u + 0B1g + 2B1u + 1B2g + 1B3g + 0Au ) NUCLEAR REPULSION ENERGY 0.18247491 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 Eigenvalues of metric 1 0.120E-01 0.214E-01 0.323E-01 0.514E-01 0.947E-01 0.121E+00 0.278E+00 0.351E+00 2 0.572E-01 0.161E+00 0.388E+00 0.561E+00 0.101E+01 0.163E+01 0.212E+01 0.401E+01 3 0.572E-01 0.161E+00 0.388E+00 0.561E+00 0.101E+01 0.163E+01 0.212E+01 0.401E+01 4 0.681E+00 0.212E+01 5 0.166E-03 0.664E-03 0.739E-02 0.210E-01 0.417E-01 0.102E+00 0.128E+00 0.239E+00 6 0.125E-01 0.452E-01 0.888E-01 0.260E+00 0.416E+00 0.839E+00 0.176E+01 0.264E+01 7 0.125E-01 0.452E-01 0.888E-01 0.260E+00 0.416E+00 0.839E+00 0.176E+01 0.264E+01 8 0.266E+00 0.932E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.505 MB (compressed) written to integral file ( 56.1%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 497082. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 497082 RECORD LENGTH: 524288 Memory used in sort: 1.05 MW SORT1 READ 1245440. AND WROTE 457526. INTEGRALS IN 2 RECORDS. CPU TIME: 0.25 SEC, REAL TIME: 1.35 SEC SORT2 READ 457526. AND WROTE 497082. INTEGRALS IN 21 RECORDS. CPU TIME: 0.05 SEC, REAL TIME: 0.47 SEC FILE SIZES: FILE 1: 7.3 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 15.7 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 5.79 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1420 1200 1210 1080 1600 129 1650 1300 1700 V ECP H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER PROGRAMS * TOTAL INT CPU TIMES * 1.97 1.85 REAL TIME * 6.85 SEC DISK USED * 16.02 MB ********************************************************************************************************************************** 1PROGRAM * CPP (core polarization potential integrals) Author : A. Nicklass Please note the following limitations: - The dipole moments given do not include the polarization of the atomic cores. Point group D2h ATOMIC COORDINATES NR ATOM CHARGE Q_EFF X Y Z 1 NA 1.00 1.00 0.000000000 0.000000000 -2.740102683 2 NA 1.00 1.00 0.000000000 0.000000000 2.740102683 Bond lengths in Bohr (Angstrom) 1--2 5.480205367 (2.900000000) CORE POLARIZATION POTENTIALS Dipole polarizable cores X Y Z alpha_d alpha_d' gamma q 0.00000000 0.00000000 -2.74010268 0.99470 0.00000 0.62000 1 0.00000000 0.00000000 2.74010268 0.99470 0.00000 0.62000 1 BASIS DATA Nr Sym Nuc Type Exponents Contraction coefficients 1.1 Ag 1 1s 23.382686 1.000000 2 1s 2.1 Ag 1 1s 7.794229 1.000000 2 1s 3.1 Ag 1 1s 2.598076 1.000000 2 1s 4.1 Ag 1 1s 0.866025 1.000000 2 1s 5.1 Ag 1 1s 0.288675 1.000000 2 1s 6.1 Ag 1 1s 0.096225 1.000000 2 1s 7.1 Ag 1 1s 0.032075 1.000000 2 1s 8.1 Ag 1 1s 0.010692 1.000000 2 1s 9.1 Ag 1 2pz 3.117691 1.000000 2 -2pz 10.1 Ag 1 2pz 1.039230 1.000000 2 -2pz 11.1 Ag 1 2pz 0.346410 1.000000 2 -2pz 12.1 Ag 1 2pz 0.115470 1.000000 2 -2pz 13.1 Ag 1 2pz 0.038490 1.000000 2 -2pz 14.1 Ag 1 2pz 0.012830 1.000000 2 -2pz 15.1 Ag 1 3d0 0.120000 1.000000 2 3d0 16.1 Ag 1 3d2+ 0.120000 1.000000 2 3d2+ 17.1 Ag 1 3d0 0.030000 1.000000 2 3d0 18.1 Ag 1 3d2+ 0.030000 1.000000 2 3d2+ 1.2 B3u 1 2px 3.117691 1.000000 2 2px 2.2 B3u 1 2px 1.039230 1.000000 2 2px 3.2 B3u 1 2px 0.346410 1.000000 2 2px 4.2 B3u 1 2px 0.115470 1.000000 2 2px 5.2 B3u 1 2px 0.038490 1.000000 2 2px 6.2 B3u 1 2px 0.012830 1.000000 2 2px 7.2 B3u 1 3d1+ 0.120000 1.000000 2 -3d1+ 8.2 B3u 1 3d1+ 0.030000 1.000000 2 -3d1+ 1.3 B2u 1 2py 3.117691 1.000000 2 2py 2.3 B2u 1 2py 1.039230 1.000000 2 2py 3.3 B2u 1 2py 0.346410 1.000000 2 2py 4.3 B2u 1 2py 0.115470 1.000000 2 2py 5.3 B2u 1 2py 0.038490 1.000000 2 2py 6.3 B2u 1 2py 0.012830 1.000000 2 2py 7.3 B2u 1 3d1- 0.120000 1.000000 2 -3d1- 8.3 B2u 1 3d1- 0.030000 1.000000 2 -3d1- 1.4 B1g 1 3d2- 0.120000 1.000000 2 3d2- 2.4 B1g 1 3d2- 0.030000 1.000000 2 3d2- 1.5 B1u 1 1s 23.382686 1.000000 2 -1s 2.5 B1u 1 1s 7.794229 1.000000 2 -1s 3.5 B1u 1 1s 2.598076 1.000000 2 -1s 4.5 B1u 1 1s 0.866025 1.000000 2 -1s 5.5 B1u 1 1s 0.288675 1.000000 2 -1s 6.5 B1u 1 1s 0.096225 1.000000 2 -1s 7.5 B1u 1 1s 0.032075 1.000000 2 -1s 8.5 B1u 1 1s 0.010692 1.000000 2 -1s 9.5 B1u 1 2pz 3.117691 1.000000 2 2pz 10.5 B1u 1 2pz 1.039230 1.000000 2 2pz 11.5 B1u 1 2pz 0.346410 1.000000 2 2pz 12.5 B1u 1 2pz 0.115470 1.000000 2 2pz 13.5 B1u 1 2pz 0.038490 1.000000 2 2pz 14.5 B1u 1 2pz 0.012830 1.000000 2 2pz 15.5 B1u 1 3d0 0.120000 1.000000 2 -3d0 16.5 B1u 1 3d2+ 0.120000 1.000000 2 -3d2+ 17.5 B1u 1 3d0 0.030000 1.000000 2 -3d0 18.5 B1u 1 3d2+ 0.030000 1.000000 2 -3d2+ 1.6 B2g 1 2px 3.117691 1.000000 2 -2px 2.6 B2g 1 2px 1.039230 1.000000 2 -2px 3.6 B2g 1 2px 0.346410 1.000000 2 -2px 4.6 B2g 1 2px 0.115470 1.000000 2 -2px 5.6 B2g 1 2px 0.038490 1.000000 2 -2px 6.6 B2g 1 2px 0.012830 1.000000 2 -2px 7.6 B2g 1 3d1+ 0.120000 1.000000 2 3d1+ 8.6 B2g 1 3d1+ 0.030000 1.000000 2 3d1+ 1.7 B3g 1 2py 3.117691 1.000000 2 -2py 2.7 B3g 1 2py 1.039230 1.000000 2 -2py 3.7 B3g 1 2py 0.346410 1.000000 2 -2py 4.7 B3g 1 2py 0.115470 1.000000 2 -2py 5.7 B3g 1 2py 0.038490 1.000000 2 -2py 6.7 B3g 1 2py 0.012830 1.000000 2 -2py 7.7 B3g 1 3d1- 0.120000 1.000000 2 3d1- 8.7 B3g 1 3d1- 0.030000 1.000000 2 3d1- 1.8 Au 1 3d2- 0.120000 1.000000 2 -3d2- 2.8 Au 1 3d2- 0.030000 1.000000 2 -3d2- NUMBER OF PRIMITIVE AOS: 76 NUMBER OF SYMMETRY AOS: 72 NUMBER OF CONTRACTIONS: 72 ( 18Ag + 8B3u + 8B2u + 2B1g + 18B1u + 8B2g + 8B3g + 2Au ) NUCLEAR REPULSION ENERGY 0.18247491 CORE POLARIZATION ENERGY -0.00110282 15768 integrals written to 1495.1 in 2 record(s). CPPADD : PSEUDOPOTENTIAL CALCULATION, RECORDS: 1490.1 and 1495.1 CPPADD : CORE POLARIZATION ADDED WITH FACTOR 1.000000 CPPADD : TOTAL SCALING FACTOR OF POLARIZATION 1.000000 MODIFIED CORE ENERGY : 0.18137209 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 24 6.07 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS DATA S T 1410 1420 1200 1210 1080 1600 129 1650 1300 1700 V ECP H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 1495 1490 1501 1502 CPP1 CPP CPPR CPPR PROGRAMS * TOTAL CPP INT CPU TIMES * 2.14 0.17 1.85 REAL TIME * 8.39 SEC DISK USED * 16.02 MB ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 1+ 1- 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: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -0.34407108 0.543379 0.000000 0.000000 0.000000 0 2 0.000D+00 0.101D-01 -0.37058790 0.474131 0.000000 0.000000 0.000000 0 3 0.166D-01 0.200D-02 -0.37652422 0.442091 0.000000 0.000000 0.000000 1 4 0.750D-02 0.100D-02 -0.37774641 0.414416 0.000000 0.000000 0.000000 2 5 0.592D-02 0.303D-03 -0.37781438 0.421999 0.000000 0.000000 0.000000 3 6 0.210D-02 0.113D-03 -0.37783130 0.419674 0.000000 0.000000 0.000000 4 7 0.422D-03 0.984D-05 -0.37783142 0.419401 0.000000 0.000000 0.000000 5 8 0.480D-04 0.313D-05 -0.37783143 0.419467 0.000000 0.000000 0.000000 6 9 0.139D-04 0.126D-06 -0.37783143 0.419466 0.000000 0.000000 0.000000 5 10 0.191D-05 0.613D-07 -0.37783143 0.419467 0.000000 0.000000 0.000000 0 Final occupancy: 1 0 0 0 0 0 0 0 !RHF STATE 1.1 ENERGY -0.37783143 Nuclear energy 0.18137209 One-electron energy -0.76893682 Two-electron energy 0.20973329 Virial quotient -2.61063639 !RHF STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 ELECTRON ORBITALS ================= Orb Occ Energy Couls-En Coefficients 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 2pz 1 2pz 1 2pz 1 2pz 1 2pz 1 2pz 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1.1 2 -0.1747 -0.5592 0.000862 -0.004226 0.024706 -0.098931 -0.165897 0.344706 0.521135 0.043505 0.000426 -0.001109 -0.013134 0.052941 0.068209 0.013160 0.014530 0.000000 0.008208 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 24 6.07 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS DATA S T 1410 1420 1200 1210 1080 1600 129 1650 1300 1700 V ECP H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 1495 1490 1501 1502 CPP1 CPP CPPR CPPR 2 3 0.18 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL HF-SCF CPP INT CPU TIMES * 2.24 0.09 0.17 1.85 REAL TIME * 8.88 SEC DISK USED * 16.02 MB ********************************************************************************************************************************** SETTING EHF(1) = -0.37783143 AU 1PROGRAM * CISD (Closed-shell CI(SD)) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of closed-shell orbitals: 1 ( 1 0 0 0 0 0 0 0 ) Number of external orbitals: 71 ( 17 8 8 2 18 8 8 2 ) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 1 Number of N-2 electron functions: 1 Number of singly external CSFs: 17 Number of doubly external CSFs: 474 Total number of CSFs: 492 Length of J-op integral file: 0.00 MB Length of K-op integral file: 0.09 MB Integral transformation finished. Total CPU: 0.00 sec, npass= 1 Memory used: 0.07 MW Reference energy: -0.37783143 MP2 correlation energy: -0.01776701 MP2 total energy: -0.39559844 ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.04457663 -0.02187870 -0.39971013 -0.00411170 -0.00156563 0.86D-04 0.19D-02 1 1 0.06 2 1.06842313 -0.02431512 -0.40214655 -0.00243641 -0.00022206 0.30D-04 0.27D-03 2 2 0.07 3 1.08160807 -0.02586388 -0.40369531 -0.00154877 -0.00002402 0.14D-05 0.28D-04 3 3 0.08 4 1.08481530 -0.02611395 -0.40394538 -0.00025007 -0.00000300 0.10D-05 0.32D-05 4 4 0.09 5 1.08537122 -0.02614093 -0.40397236 -0.00002698 -0.00000046 0.14D-06 0.53D-06 5 5 0.09 6 1.08563256 -0.02614417 -0.40397560 -0.00000324 -0.00000006 0.95D-08 0.80D-07 6 6 0.10 7 1.08569818 -0.02614472 -0.40397615 -0.00000055 -0.00000001 0.31D-08 0.13D-07 6 1 0.10 8 1.08570839 -0.02614480 -0.40397623 -0.00000008 0.00000000 0.90D-09 0.30D-08 6 2 0.11 Norm of t1 vector: 0.00085201 S-energy: 0.00000000 T1 diagnostic: 0.01459462 Norm of t2 vector: 0.08485638 P-energy: -0.02614437 RESULTS ======= Reference energy -0.377831430919 Correlation energy -0.026144799913 !CISD ENERGY -0.403976230832 Program statistics: Available memory in ccsd: 7999898 Min. memory needed in ccsd: 14629 Max. memory used in ccsd: 14629 Max. memory used in cckext: 45726 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 25 6.10 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS DATA S T 1410 1420 1200 1210 1080 1600 129 1650 1300 1700 V ECP H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 1495 1490 1501 1502 1380 CPP1 CPP CPPR CPPR JKOP 2 3 0.18 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL CISD HF-SCF CPP INT CPU TIMES * 2.39 0.15 0.09 0.17 1.85 REAL TIME * 9.43 SEC DISK USED * 16.02 MB ********************************************************************************************************************************** SETTING ECI(1) = -0.40397623 AU DO I = 2.00000000 DO I = 2.00000000 SETTING RNA2 = 3.00000000 ANG Recomputing integrals since geometry changed 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,Z Rotational constants: 4.8850396 4.8850396 0.0000000 GHz Point group D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 NA 1.00 0.000000000 0.000000000 -2.834588983 2 NA 1.00 0.000000000 0.000000000 2.834588983 Bond lengths in Bohr (Angstrom) 1--2 5.669177966 (3.000000000) NA CORE POTENTIAL f POTENTIAL POWERS 2 EXPONENTIALS 1.000000 COEFFICIENTS 0.000000 s - f POTENTIAL POWERS 2 EXPONENTIALS 1.378000 COEFFICIENTS 10.83900 p - f POTENTIAL POWERS 2 EXPONENTIALS 0.6639000 COEFFICIENTS 2.303000 d - f POTENTIAL POWERS 2 EXPONENTIALS 0.9249000 COEFFICIENTS -1.777000 BASIS DATA Nr Sym Nuc Type Exponents Contraction coefficients 1.1 Ag 1 1s 23.382686 1.000000 2 1s 2.1 Ag 1 1s 7.794229 1.000000 2 1s 3.1 Ag 1 1s 2.598076 1.000000 2 1s 4.1 Ag 1 1s 0.866025 1.000000 2 1s 5.1 Ag 1 1s 0.288675 1.000000 2 1s 6.1 Ag 1 1s 0.096225 1.000000 2 1s 7.1 Ag 1 1s 0.032075 1.000000 2 1s 8.1 Ag 1 1s 0.010692 1.000000 2 1s 9.1 Ag 1 2pz 3.117691 1.000000 2 -2pz 10.1 Ag 1 2pz 1.039230 1.000000 2 -2pz 11.1 Ag 1 2pz 0.346410 1.000000 2 -2pz 12.1 Ag 1 2pz 0.115470 1.000000 2 -2pz 13.1 Ag 1 2pz 0.038490 1.000000 2 -2pz 14.1 Ag 1 2pz 0.012830 1.000000 2 -2pz 15.1 Ag 1 3d0 0.120000 1.000000 2 3d0 16.1 Ag 1 3d2+ 0.120000 1.000000 2 3d2+ 17.1 Ag 1 3d0 0.030000 1.000000 2 3d0 18.1 Ag 1 3d2+ 0.030000 1.000000 2 3d2+ 1.2 B3u 1 2px 3.117691 1.000000 2 2px 2.2 B3u 1 2px 1.039230 1.000000 2 2px 3.2 B3u 1 2px 0.346410 1.000000 2 2px 4.2 B3u 1 2px 0.115470 1.000000 2 2px 5.2 B3u 1 2px 0.038490 1.000000 2 2px 6.2 B3u 1 2px 0.012830 1.000000 2 2px 7.2 B3u 1 3d1+ 0.120000 1.000000 2 -3d1+ 8.2 B3u 1 3d1+ 0.030000 1.000000 2 -3d1+ 1.3 B2u 1 2py 3.117691 1.000000 2 2py 2.3 B2u 1 2py 1.039230 1.000000 2 2py 3.3 B2u 1 2py 0.346410 1.000000 2 2py 4.3 B2u 1 2py 0.115470 1.000000 2 2py 5.3 B2u 1 2py 0.038490 1.000000 2 2py 6.3 B2u 1 2py 0.012830 1.000000 2 2py 7.3 B2u 1 3d1- 0.120000 1.000000 2 -3d1- 8.3 B2u 1 3d1- 0.030000 1.000000 2 -3d1- 1.4 B1g 1 3d2- 0.120000 1.000000 2 3d2- 2.4 B1g 1 3d2- 0.030000 1.000000 2 3d2- 1.5 B1u 1 1s 23.382686 1.000000 2 -1s 2.5 B1u 1 1s 7.794229 1.000000 2 -1s 3.5 B1u 1 1s 2.598076 1.000000 2 -1s 4.5 B1u 1 1s 0.866025 1.000000 2 -1s 5.5 B1u 1 1s 0.288675 1.000000 2 -1s 6.5 B1u 1 1s 0.096225 1.000000 2 -1s 7.5 B1u 1 1s 0.032075 1.000000 2 -1s 8.5 B1u 1 1s 0.010692 1.000000 2 -1s 9.5 B1u 1 2pz 3.117691 1.000000 2 2pz 10.5 B1u 1 2pz 1.039230 1.000000 2 2pz 11.5 B1u 1 2pz 0.346410 1.000000 2 2pz 12.5 B1u 1 2pz 0.115470 1.000000 2 2pz 13.5 B1u 1 2pz 0.038490 1.000000 2 2pz 14.5 B1u 1 2pz 0.012830 1.000000 2 2pz 15.5 B1u 1 3d0 0.120000 1.000000 2 -3d0 16.5 B1u 1 3d2+ 0.120000 1.000000 2 -3d2+ 17.5 B1u 1 3d0 0.030000 1.000000 2 -3d0 18.5 B1u 1 3d2+ 0.030000 1.000000 2 -3d2+ 1.6 B2g 1 2px 3.117691 1.000000 2 -2px 2.6 B2g 1 2px 1.039230 1.000000 2 -2px 3.6 B2g 1 2px 0.346410 1.000000 2 -2px 4.6 B2g 1 2px 0.115470 1.000000 2 -2px 5.6 B2g 1 2px 0.038490 1.000000 2 -2px 6.6 B2g 1 2px 0.012830 1.000000 2 -2px 7.6 B2g 1 3d1+ 0.120000 1.000000 2 3d1+ 8.6 B2g 1 3d1+ 0.030000 1.000000 2 3d1+ 1.7 B3g 1 2py 3.117691 1.000000 2 -2py 2.7 B3g 1 2py 1.039230 1.000000 2 -2py 3.7 B3g 1 2py 0.346410 1.000000 2 -2py 4.7 B3g 1 2py 0.115470 1.000000 2 -2py 5.7 B3g 1 2py 0.038490 1.000000 2 -2py 6.7 B3g 1 2py 0.012830 1.000000 2 -2py 7.7 B3g 1 3d1- 0.120000 1.000000 2 3d1- 8.7 B3g 1 3d1- 0.030000 1.000000 2 3d1- 1.8 Au 1 3d2- 0.120000 1.000000 2 -3d2- 2.8 Au 1 3d2- 0.030000 1.000000 2 -3d2- NUCLEAR CHARGE: 2 NUMBER OF PRIMITIVE AOS: 76 NUMBER OF SYMMETRY AOS: 72 NUMBER OF CONTRACTIONS: 72 ( 18Ag + 8B3u + 8B2u + 2B1g + 18B1u + 8B2g + 8B3g + 2Au ) NUMBER OF CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 8 ( 2Ag + 1B3u + 1B2u + 0B1g + 2B1u + 1B2g + 1B3g + 0Au ) NUCLEAR REPULSION ENERGY 0.17639242 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 Eigenvalues of metric 1 0.122E-01 0.231E-01 0.329E-01 0.516E-01 0.979E-01 0.122E+00 0.279E+00 0.361E+00 2 0.571E-01 0.161E+00 0.395E+00 0.561E+00 0.101E+01 0.163E+01 0.212E+01 0.397E+01 3 0.571E-01 0.161E+00 0.395E+00 0.561E+00 0.101E+01 0.163E+01 0.212E+01 0.397E+01 4 0.671E+00 0.209E+01 5 0.194E-03 0.768E-03 0.868E-02 0.227E-01 0.416E-01 0.105E+00 0.132E+00 0.241E+00 6 0.144E-01 0.464E-01 0.916E-01 0.275E+00 0.434E+00 0.842E+00 0.175E+01 0.264E+01 7 0.144E-01 0.464E-01 0.916E-01 0.275E+00 0.434E+00 0.842E+00 0.175E+01 0.264E+01 8 0.277E+00 0.960E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.505 MB (compressed) written to integral file ( 55.9%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 497082. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 497082 RECORD LENGTH: 524288 Memory used in sort: 1.05 MW SORT1 READ 1245440. AND WROTE 457530. INTEGRALS IN 2 RECORDS. CPU TIME: 0.27 SEC, REAL TIME: 1.15 SEC SORT2 READ 457530. AND WROTE 497082. INTEGRALS IN 21 RECORDS. CPU TIME: 0.07 SEC, REAL TIME: 0.55 SEC FILE SIZES: FILE 1: 7.3 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 15.7 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 5.79 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1420 1200 1210 1080 1600 129 1650 1300 1700 V ECP H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 2 3 0.18 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL INT CISD HF-SCF CPP INT CPU TIMES * 4.34 1.95 0.15 0.09 0.17 1.85 REAL TIME * 16.88 SEC DISK USED * 16.05 MB ********************************************************************************************************************************** 1PROGRAM * CPP (core polarization potential integrals) Author : A. Nicklass Please note the following limitations: - The dipole moments given do not include the polarization of the atomic cores. Point group D2h ATOMIC COORDINATES NR ATOM CHARGE Q_EFF X Y Z 1 NA 1.00 1.00 0.000000000 0.000000000 -2.834588983 2 NA 1.00 1.00 0.000000000 0.000000000 2.834588983 Bond lengths in Bohr (Angstrom) 1--2 5.669177966 (3.000000000) CORE POLARIZATION POTENTIALS Dipole polarizable cores X Y Z alpha_d alpha_d' gamma q 0.00000000 0.00000000 -2.83458898 0.99470 0.00000 0.62000 1 0.00000000 0.00000000 2.83458898 0.99470 0.00000 0.62000 1 BASIS DATA Nr Sym Nuc Type Exponents Contraction coefficients 1.1 Ag 1 1s 23.382686 1.000000 2 1s 2.1 Ag 1 1s 7.794229 1.000000 2 1s 3.1 Ag 1 1s 2.598076 1.000000 2 1s 4.1 Ag 1 1s 0.866025 1.000000 2 1s 5.1 Ag 1 1s 0.288675 1.000000 2 1s 6.1 Ag 1 1s 0.096225 1.000000 2 1s 7.1 Ag 1 1s 0.032075 1.000000 2 1s 8.1 Ag 1 1s 0.010692 1.000000 2 1s 9.1 Ag 1 2pz 3.117691 1.000000 2 -2pz 10.1 Ag 1 2pz 1.039230 1.000000 2 -2pz 11.1 Ag 1 2pz 0.346410 1.000000 2 -2pz 12.1 Ag 1 2pz 0.115470 1.000000 2 -2pz 13.1 Ag 1 2pz 0.038490 1.000000 2 -2pz 14.1 Ag 1 2pz 0.012830 1.000000 2 -2pz 15.1 Ag 1 3d0 0.120000 1.000000 2 3d0 16.1 Ag 1 3d2+ 0.120000 1.000000 2 3d2+ 17.1 Ag 1 3d0 0.030000 1.000000 2 3d0 18.1 Ag 1 3d2+ 0.030000 1.000000 2 3d2+ 1.2 B3u 1 2px 3.117691 1.000000 2 2px 2.2 B3u 1 2px 1.039230 1.000000 2 2px 3.2 B3u 1 2px 0.346410 1.000000 2 2px 4.2 B3u 1 2px 0.115470 1.000000 2 2px 5.2 B3u 1 2px 0.038490 1.000000 2 2px 6.2 B3u 1 2px 0.012830 1.000000 2 2px 7.2 B3u 1 3d1+ 0.120000 1.000000 2 -3d1+ 8.2 B3u 1 3d1+ 0.030000 1.000000 2 -3d1+ 1.3 B2u 1 2py 3.117691 1.000000 2 2py 2.3 B2u 1 2py 1.039230 1.000000 2 2py 3.3 B2u 1 2py 0.346410 1.000000 2 2py 4.3 B2u 1 2py 0.115470 1.000000 2 2py 5.3 B2u 1 2py 0.038490 1.000000 2 2py 6.3 B2u 1 2py 0.012830 1.000000 2 2py 7.3 B2u 1 3d1- 0.120000 1.000000 2 -3d1- 8.3 B2u 1 3d1- 0.030000 1.000000 2 -3d1- 1.4 B1g 1 3d2- 0.120000 1.000000 2 3d2- 2.4 B1g 1 3d2- 0.030000 1.000000 2 3d2- 1.5 B1u 1 1s 23.382686 1.000000 2 -1s 2.5 B1u 1 1s 7.794229 1.000000 2 -1s 3.5 B1u 1 1s 2.598076 1.000000 2 -1s 4.5 B1u 1 1s 0.866025 1.000000 2 -1s 5.5 B1u 1 1s 0.288675 1.000000 2 -1s 6.5 B1u 1 1s 0.096225 1.000000 2 -1s 7.5 B1u 1 1s 0.032075 1.000000 2 -1s 8.5 B1u 1 1s 0.010692 1.000000 2 -1s 9.5 B1u 1 2pz 3.117691 1.000000 2 2pz 10.5 B1u 1 2pz 1.039230 1.000000 2 2pz 11.5 B1u 1 2pz 0.346410 1.000000 2 2pz 12.5 B1u 1 2pz 0.115470 1.000000 2 2pz 13.5 B1u 1 2pz 0.038490 1.000000 2 2pz 14.5 B1u 1 2pz 0.012830 1.000000 2 2pz 15.5 B1u 1 3d0 0.120000 1.000000 2 -3d0 16.5 B1u 1 3d2+ 0.120000 1.000000 2 -3d2+ 17.5 B1u 1 3d0 0.030000 1.000000 2 -3d0 18.5 B1u 1 3d2+ 0.030000 1.000000 2 -3d2+ 1.6 B2g 1 2px 3.117691 1.000000 2 -2px 2.6 B2g 1 2px 1.039230 1.000000 2 -2px 3.6 B2g 1 2px 0.346410 1.000000 2 -2px 4.6 B2g 1 2px 0.115470 1.000000 2 -2px 5.6 B2g 1 2px 0.038490 1.000000 2 -2px 6.6 B2g 1 2px 0.012830 1.000000 2 -2px 7.6 B2g 1 3d1+ 0.120000 1.000000 2 3d1+ 8.6 B2g 1 3d1+ 0.030000 1.000000 2 3d1+ 1.7 B3g 1 2py 3.117691 1.000000 2 -2py 2.7 B3g 1 2py 1.039230 1.000000 2 -2py 3.7 B3g 1 2py 0.346410 1.000000 2 -2py 4.7 B3g 1 2py 0.115470 1.000000 2 -2py 5.7 B3g 1 2py 0.038490 1.000000 2 -2py 6.7 B3g 1 2py 0.012830 1.000000 2 -2py 7.7 B3g 1 3d1- 0.120000 1.000000 2 3d1- 8.7 B3g 1 3d1- 0.030000 1.000000 2 3d1- 1.8 Au 1 3d2- 0.120000 1.000000 2 -3d2- 2.8 Au 1 3d2- 0.030000 1.000000 2 -3d2- NUMBER OF PRIMITIVE AOS: 76 NUMBER OF SYMMETRY AOS: 72 NUMBER OF CONTRACTIONS: 72 ( 18Ag + 8B3u + 8B2u + 2B1g + 18B1u + 8B2g + 8B3g + 2Au ) NUCLEAR REPULSION ENERGY 0.17639242 CORE POLARIZATION ENERGY -0.00096297 15768 integrals written to 1495.1 in 2 record(s). CPPADD : PSEUDOPOTENTIAL CALCULATION, RECORDS: 1490.1 and 1495.1 CPPADD : CORE POLARIZATION ADDED WITH FACTOR 1.000000 CPPADD : TOTAL SCALING FACTOR OF POLARIZATION 1.000000 MODIFIED CORE ENERGY : 0.17542945 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 24 6.07 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS DATA S T 1410 1420 1200 1210 1080 1600 129 1650 1300 1700 V ECP H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 1495 1490 1501 1502 CPP1 CPP CPPR CPPR 2 3 0.18 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL CPP INT CISD HF-SCF CPP INT CPU TIMES * 4.52 0.17 1.95 0.15 0.09 0.17 1.85 REAL TIME * 17.77 SEC DISK USED * 16.05 MB ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 1+ 1- 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: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -0.37832203 0.417228 0.000000 0.000000 0.000000 0 2 0.000D+00 0.118D-02 -0.37839508 0.416274 0.000000 0.000000 0.000000 1 3 0.599D-03 0.634D-04 -0.37839597 0.415975 0.000000 0.000000 0.000000 2 4 0.146D-03 0.719D-05 -0.37839602 0.415880 0.000000 0.000000 0.000000 3 5 0.348D-04 0.161D-05 -0.37839603 0.415854 0.000000 0.000000 0.000000 4 6 0.139D-04 0.249D-06 -0.37839603 0.415852 0.000000 0.000000 0.000000 5 7 0.329D-05 0.991D-07 -0.37839603 0.415852 0.000000 0.000000 0.000000 0 Final occupancy: 1 0 0 0 0 0 0 0 !RHF STATE 1.1 ENERGY -0.37839603 Nuclear energy 0.17542945 One-electron energy -0.76175156 Two-electron energy 0.20792609 Virial quotient -2.67384889 !RHF STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 ELECTRON ORBITALS ================= Orb Occ Energy Couls-En Coefficients 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 2pz 1 2pz 1 2pz 1 2pz 1 2pz 1 2pz 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1.1 2 -0.1729 -0.5538 0.000846 -0.004151 0.024249 -0.097066 -0.162580 0.338768 0.526622 0.046020 0.000414 -0.001112 -0.012152 0.051685 0.068613 0.013744 0.014534 0.000000 0.008225 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 24 6.07 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS DATA S T 1410 1420 1200 1210 1080 1600 129 1650 1300 1700 V ECP H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 1495 1490 1501 1502 CPP1 CPP CPPR CPPR 2 3 0.18 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL HF-SCF CPP INT CISD HF-SCF CPP INT CPU TIMES * 4.60 0.08 0.17 1.95 0.15 0.09 0.17 1.85 REAL TIME * 17.91 SEC DISK USED * 16.05 MB ********************************************************************************************************************************** SETTING EHF(2) = -0.37839603 AU 1PROGRAM * CISD (Closed-shell CI(SD)) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of closed-shell orbitals: 1 ( 1 0 0 0 0 0 0 0 ) Number of external orbitals: 71 ( 17 8 8 2 18 8 8 2 ) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 1 Number of N-2 electron functions: 1 Number of singly external CSFs: 17 Number of doubly external CSFs: 474 Total number of CSFs: 492 Length of J-op integral file: 0.00 MB Length of K-op integral file: 0.09 MB Integral transformation finished. Total CPU: 0.01 sec, npass= 1 Memory used: 0.07 MW Reference energy: -0.37839603 MP2 correlation energy: -0.01772722 MP2 total energy: -0.39612325 ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.04504193 -0.02181890 -0.40021493 -0.00409167 -0.00157016 0.89D-04 0.20D-02 1 1 0.06 2 1.06902225 -0.02426158 -0.40265761 -0.00244269 -0.00023063 0.29D-04 0.29D-03 2 2 0.08 3 1.08275738 -0.02581631 -0.40421234 -0.00155473 -0.00002527 0.15D-05 0.30D-04 3 3 0.10 4 1.08618417 -0.02607924 -0.40447527 -0.00026293 -0.00000339 0.13D-05 0.36D-05 4 4 0.12 5 1.08682228 -0.02610871 -0.40450474 -0.00002947 -0.00000057 0.21D-06 0.67D-06 5 5 0.13 6 1.08713739 -0.02611262 -0.40450865 -0.00000391 -0.00000009 0.22D-07 0.11D-06 6 6 0.15 7 1.08722691 -0.02611339 -0.40450942 -0.00000077 -0.00000002 0.68D-08 0.21D-07 6 1 0.17 8 1.08724372 -0.02611352 -0.40450955 -0.00000013 0.00000000 0.17D-08 0.44D-08 6 2 0.18 Norm of t1 vector: 0.00086935 S-energy: 0.00000000 T1 diagnostic: 0.01474234 Norm of t2 vector: 0.08637438 P-energy: -0.02611296 RESULTS ======= Reference energy -0.378396029096 Correlation energy -0.026113519402 !CISD ENERGY -0.404509548498 Program statistics: Available memory in ccsd: 7999898 Min. memory needed in ccsd: 14629 Max. memory used in ccsd: 14629 Max. memory used in cckext: 45726 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 25 6.10 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS DATA S T 1410 1420 1200 1210 1080 1600 129 1650 1300 1700 V ECP H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 1495 1490 1501 1502 1380 CPP1 CPP CPPR CPPR JKOP 2 3 0.18 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL CISD HF-SCF CPP INT CISD HF-SCF CPP INT CPU TIMES * 4.82 0.23 0.08 0.17 1.95 0.15 0.09 0.17 1.85 REAL TIME * 18.79 SEC DISK USED * 16.05 MB ********************************************************************************************************************************** SETTING ECI(2) = -0.40450955 AU DO I = 3.00000000 DO I = 3.00000000 SETTING RNA2 = 3.10000000 ANG Recomputing integrals since geometry changed 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,Z Rotational constants: 4.5749590 4.5749590 0.0000000 GHz Point group D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 NA 1.00 0.000000000 0.000000000 -2.929075282 2 NA 1.00 0.000000000 0.000000000 2.929075282 Bond lengths in Bohr (Angstrom) 1--2 5.858150565 (3.100000000) NA CORE POTENTIAL f POTENTIAL POWERS 2 EXPONENTIALS 1.000000 COEFFICIENTS 0.000000 s - f POTENTIAL POWERS 2 EXPONENTIALS 1.378000 COEFFICIENTS 10.83900 p - f POTENTIAL POWERS 2 EXPONENTIALS 0.6639000 COEFFICIENTS 2.303000 d - f POTENTIAL POWERS 2 EXPONENTIALS 0.9249000 COEFFICIENTS -1.777000 BASIS DATA Nr Sym Nuc Type Exponents Contraction coefficients 1.1 Ag 1 1s 23.382686 1.000000 2 1s 2.1 Ag 1 1s 7.794229 1.000000 2 1s 3.1 Ag 1 1s 2.598076 1.000000 2 1s 4.1 Ag 1 1s 0.866025 1.000000 2 1s 5.1 Ag 1 1s 0.288675 1.000000 2 1s 6.1 Ag 1 1s 0.096225 1.000000 2 1s 7.1 Ag 1 1s 0.032075 1.000000 2 1s 8.1 Ag 1 1s 0.010692 1.000000 2 1s 9.1 Ag 1 2pz 3.117691 1.000000 2 -2pz 10.1 Ag 1 2pz 1.039230 1.000000 2 -2pz 11.1 Ag 1 2pz 0.346410 1.000000 2 -2pz 12.1 Ag 1 2pz 0.115470 1.000000 2 -2pz 13.1 Ag 1 2pz 0.038490 1.000000 2 -2pz 14.1 Ag 1 2pz 0.012830 1.000000 2 -2pz 15.1 Ag 1 3d0 0.120000 1.000000 2 3d0 16.1 Ag 1 3d2+ 0.120000 1.000000 2 3d2+ 17.1 Ag 1 3d0 0.030000 1.000000 2 3d0 18.1 Ag 1 3d2+ 0.030000 1.000000 2 3d2+ 1.2 B3u 1 2px 3.117691 1.000000 2 2px 2.2 B3u 1 2px 1.039230 1.000000 2 2px 3.2 B3u 1 2px 0.346410 1.000000 2 2px 4.2 B3u 1 2px 0.115470 1.000000 2 2px 5.2 B3u 1 2px 0.038490 1.000000 2 2px 6.2 B3u 1 2px 0.012830 1.000000 2 2px 7.2 B3u 1 3d1+ 0.120000 1.000000 2 -3d1+ 8.2 B3u 1 3d1+ 0.030000 1.000000 2 -3d1+ 1.3 B2u 1 2py 3.117691 1.000000 2 2py 2.3 B2u 1 2py 1.039230 1.000000 2 2py 3.3 B2u 1 2py 0.346410 1.000000 2 2py 4.3 B2u 1 2py 0.115470 1.000000 2 2py 5.3 B2u 1 2py 0.038490 1.000000 2 2py 6.3 B2u 1 2py 0.012830 1.000000 2 2py 7.3 B2u 1 3d1- 0.120000 1.000000 2 -3d1- 8.3 B2u 1 3d1- 0.030000 1.000000 2 -3d1- 1.4 B1g 1 3d2- 0.120000 1.000000 2 3d2- 2.4 B1g 1 3d2- 0.030000 1.000000 2 3d2- 1.5 B1u 1 1s 23.382686 1.000000 2 -1s 2.5 B1u 1 1s 7.794229 1.000000 2 -1s 3.5 B1u 1 1s 2.598076 1.000000 2 -1s 4.5 B1u 1 1s 0.866025 1.000000 2 -1s 5.5 B1u 1 1s 0.288675 1.000000 2 -1s 6.5 B1u 1 1s 0.096225 1.000000 2 -1s 7.5 B1u 1 1s 0.032075 1.000000 2 -1s 8.5 B1u 1 1s 0.010692 1.000000 2 -1s 9.5 B1u 1 2pz 3.117691 1.000000 2 2pz 10.5 B1u 1 2pz 1.039230 1.000000 2 2pz 11.5 B1u 1 2pz 0.346410 1.000000 2 2pz 12.5 B1u 1 2pz 0.115470 1.000000 2 2pz 13.5 B1u 1 2pz 0.038490 1.000000 2 2pz 14.5 B1u 1 2pz 0.012830 1.000000 2 2pz 15.5 B1u 1 3d0 0.120000 1.000000 2 -3d0 16.5 B1u 1 3d2+ 0.120000 1.000000 2 -3d2+ 17.5 B1u 1 3d0 0.030000 1.000000 2 -3d0 18.5 B1u 1 3d2+ 0.030000 1.000000 2 -3d2+ 1.6 B2g 1 2px 3.117691 1.000000 2 -2px 2.6 B2g 1 2px 1.039230 1.000000 2 -2px 3.6 B2g 1 2px 0.346410 1.000000 2 -2px 4.6 B2g 1 2px 0.115470 1.000000 2 -2px 5.6 B2g 1 2px 0.038490 1.000000 2 -2px 6.6 B2g 1 2px 0.012830 1.000000 2 -2px 7.6 B2g 1 3d1+ 0.120000 1.000000 2 3d1+ 8.6 B2g 1 3d1+ 0.030000 1.000000 2 3d1+ 1.7 B3g 1 2py 3.117691 1.000000 2 -2py 2.7 B3g 1 2py 1.039230 1.000000 2 -2py 3.7 B3g 1 2py 0.346410 1.000000 2 -2py 4.7 B3g 1 2py 0.115470 1.000000 2 -2py 5.7 B3g 1 2py 0.038490 1.000000 2 -2py 6.7 B3g 1 2py 0.012830 1.000000 2 -2py 7.7 B3g 1 3d1- 0.120000 1.000000 2 3d1- 8.7 B3g 1 3d1- 0.030000 1.000000 2 3d1- 1.8 Au 1 3d2- 0.120000 1.000000 2 -3d2- 2.8 Au 1 3d2- 0.030000 1.000000 2 -3d2- NUCLEAR CHARGE: 2 NUMBER OF PRIMITIVE AOS: 76 NUMBER OF SYMMETRY AOS: 72 NUMBER OF CONTRACTIONS: 72 ( 18Ag + 8B3u + 8B2u + 2B1g + 18B1u + 8B2g + 8B3g + 2Au ) NUMBER OF CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 8 ( 2Ag + 1B3u + 1B2u + 0B1g + 2B1u + 1B2g + 1B3g + 0Au ) NUCLEAR REPULSION ENERGY 0.17070234 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 Eigenvalues of metric 1 0.124E-01 0.247E-01 0.337E-01 0.518E-01 0.101E+00 0.124E+00 0.280E+00 0.370E+00 2 0.571E-01 0.161E+00 0.400E+00 0.561E+00 0.102E+01 0.164E+01 0.212E+01 0.393E+01 3 0.571E-01 0.161E+00 0.400E+00 0.561E+00 0.102E+01 0.164E+01 0.212E+01 0.393E+01 4 0.663E+00 0.206E+01 5 0.225E-03 0.896E-03 0.985E-02 0.249E-01 0.415E-01 0.107E+00 0.136E+00 0.244E+00 6 0.165E-01 0.476E-01 0.943E-01 0.287E+00 0.455E+00 0.846E+00 0.174E+01 0.264E+01 7 0.165E-01 0.476E-01 0.943E-01 0.287E+00 0.455E+00 0.846E+00 0.174E+01 0.264E+01 8 0.289E+00 0.986E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.505 MB (compressed) written to integral file ( 55.9%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 497082. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 497082 RECORD LENGTH: 524288 Memory used in sort: 1.05 MW SORT1 READ 1245440. AND WROTE 457530. INTEGRALS IN 2 RECORDS. CPU TIME: 0.27 SEC, REAL TIME: 1.25 SEC SORT2 READ 457530. AND WROTE 497082. INTEGRALS IN 21 RECORDS. CPU TIME: 0.08 SEC, REAL TIME: 0.46 SEC FILE SIZES: FILE 1: 7.3 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 15.7 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 5.79 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1420 1200 1210 1080 1600 129 1650 1300 1700 V ECP H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 2 3 0.18 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL INT CISD HF-SCF CPP INT CISD HF-SCF CPP INT CPU TIMES * 6.77 1.94 0.23 0.08 0.17 1.95 0.15 0.09 0.17 1.85 REAL TIME * 25.84 SEC DISK USED * 16.05 MB ********************************************************************************************************************************** 1PROGRAM * CPP (core polarization potential integrals) Author : A. Nicklass Please note the following limitations: - The dipole moments given do not include the polarization of the atomic cores. Point group D2h ATOMIC COORDINATES NR ATOM CHARGE Q_EFF X Y Z 1 NA 1.00 1.00 0.000000000 0.000000000 -2.929075282 2 NA 1.00 1.00 0.000000000 0.000000000 2.929075282 Bond lengths in Bohr (Angstrom) 1--2 5.858150565 (3.100000000) CORE POLARIZATION POTENTIALS Dipole polarizable cores X Y Z alpha_d alpha_d' gamma q 0.00000000 0.00000000 -2.92907528 0.99470 0.00000 0.62000 1 0.00000000 0.00000000 2.92907528 0.99470 0.00000 0.62000 1 BASIS DATA Nr Sym Nuc Type Exponents Contraction coefficients 1.1 Ag 1 1s 23.382686 1.000000 2 1s 2.1 Ag 1 1s 7.794229 1.000000 2 1s 3.1 Ag 1 1s 2.598076 1.000000 2 1s 4.1 Ag 1 1s 0.866025 1.000000 2 1s 5.1 Ag 1 1s 0.288675 1.000000 2 1s 6.1 Ag 1 1s 0.096225 1.000000 2 1s 7.1 Ag 1 1s 0.032075 1.000000 2 1s 8.1 Ag 1 1s 0.010692 1.000000 2 1s 9.1 Ag 1 2pz 3.117691 1.000000 2 -2pz 10.1 Ag 1 2pz 1.039230 1.000000 2 -2pz 11.1 Ag 1 2pz 0.346410 1.000000 2 -2pz 12.1 Ag 1 2pz 0.115470 1.000000 2 -2pz 13.1 Ag 1 2pz 0.038490 1.000000 2 -2pz 14.1 Ag 1 2pz 0.012830 1.000000 2 -2pz 15.1 Ag 1 3d0 0.120000 1.000000 2 3d0 16.1 Ag 1 3d2+ 0.120000 1.000000 2 3d2+ 17.1 Ag 1 3d0 0.030000 1.000000 2 3d0 18.1 Ag 1 3d2+ 0.030000 1.000000 2 3d2+ 1.2 B3u 1 2px 3.117691 1.000000 2 2px 2.2 B3u 1 2px 1.039230 1.000000 2 2px 3.2 B3u 1 2px 0.346410 1.000000 2 2px 4.2 B3u 1 2px 0.115470 1.000000 2 2px 5.2 B3u 1 2px 0.038490 1.000000 2 2px 6.2 B3u 1 2px 0.012830 1.000000 2 2px 7.2 B3u 1 3d1+ 0.120000 1.000000 2 -3d1+ 8.2 B3u 1 3d1+ 0.030000 1.000000 2 -3d1+ 1.3 B2u 1 2py 3.117691 1.000000 2 2py 2.3 B2u 1 2py 1.039230 1.000000 2 2py 3.3 B2u 1 2py 0.346410 1.000000 2 2py 4.3 B2u 1 2py 0.115470 1.000000 2 2py 5.3 B2u 1 2py 0.038490 1.000000 2 2py 6.3 B2u 1 2py 0.012830 1.000000 2 2py 7.3 B2u 1 3d1- 0.120000 1.000000 2 -3d1- 8.3 B2u 1 3d1- 0.030000 1.000000 2 -3d1- 1.4 B1g 1 3d2- 0.120000 1.000000 2 3d2- 2.4 B1g 1 3d2- 0.030000 1.000000 2 3d2- 1.5 B1u 1 1s 23.382686 1.000000 2 -1s 2.5 B1u 1 1s 7.794229 1.000000 2 -1s 3.5 B1u 1 1s 2.598076 1.000000 2 -1s 4.5 B1u 1 1s 0.866025 1.000000 2 -1s 5.5 B1u 1 1s 0.288675 1.000000 2 -1s 6.5 B1u 1 1s 0.096225 1.000000 2 -1s 7.5 B1u 1 1s 0.032075 1.000000 2 -1s 8.5 B1u 1 1s 0.010692 1.000000 2 -1s 9.5 B1u 1 2pz 3.117691 1.000000 2 2pz 10.5 B1u 1 2pz 1.039230 1.000000 2 2pz 11.5 B1u 1 2pz 0.346410 1.000000 2 2pz 12.5 B1u 1 2pz 0.115470 1.000000 2 2pz 13.5 B1u 1 2pz 0.038490 1.000000 2 2pz 14.5 B1u 1 2pz 0.012830 1.000000 2 2pz 15.5 B1u 1 3d0 0.120000 1.000000 2 -3d0 16.5 B1u 1 3d2+ 0.120000 1.000000 2 -3d2+ 17.5 B1u 1 3d0 0.030000 1.000000 2 -3d0 18.5 B1u 1 3d2+ 0.030000 1.000000 2 -3d2+ 1.6 B2g 1 2px 3.117691 1.000000 2 -2px 2.6 B2g 1 2px 1.039230 1.000000 2 -2px 3.6 B2g 1 2px 0.346410 1.000000 2 -2px 4.6 B2g 1 2px 0.115470 1.000000 2 -2px 5.6 B2g 1 2px 0.038490 1.000000 2 -2px 6.6 B2g 1 2px 0.012830 1.000000 2 -2px 7.6 B2g 1 3d1+ 0.120000 1.000000 2 3d1+ 8.6 B2g 1 3d1+ 0.030000 1.000000 2 3d1+ 1.7 B3g 1 2py 3.117691 1.000000 2 -2py 2.7 B3g 1 2py 1.039230 1.000000 2 -2py 3.7 B3g 1 2py 0.346410 1.000000 2 -2py 4.7 B3g 1 2py 0.115470 1.000000 2 -2py 5.7 B3g 1 2py 0.038490 1.000000 2 -2py 6.7 B3g 1 2py 0.012830 1.000000 2 -2py 7.7 B3g 1 3d1- 0.120000 1.000000 2 3d1- 8.7 B3g 1 3d1- 0.030000 1.000000 2 3d1- 1.8 Au 1 3d2- 0.120000 1.000000 2 -3d2- 2.8 Au 1 3d2- 0.030000 1.000000 2 -3d2- NUMBER OF PRIMITIVE AOS: 76 NUMBER OF SYMMETRY AOS: 72 NUMBER OF CONTRACTIONS: 72 ( 18Ag + 8B3u + 8B2u + 2B1g + 18B1u + 8B2g + 8B3g + 2Au ) NUCLEAR REPULSION ENERGY 0.17070234 CORE POLARIZATION ENERGY -0.00084460 15768 integrals written to 1495.1 in 2 record(s). CPPADD : PSEUDOPOTENTIAL CALCULATION, RECORDS: 1490.1 and 1495.1 CPPADD : CORE POLARIZATION ADDED WITH FACTOR 1.000000 CPPADD : TOTAL SCALING FACTOR OF POLARIZATION 1.000000 MODIFIED CORE ENERGY : 0.16985774 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 24 6.07 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS DATA S T 1410 1420 1200 1210 1080 1600 129 1650 1300 1700 V ECP H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 1495 1490 1501 1502 CPP1 CPP CPPR CPPR 2 3 0.18 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL CPP INT CISD HF-SCF CPP INT CISD HF-SCF CPP INT CPU TIMES * 6.92 0.15 1.94 0.23 0.08 0.17 1.95 0.15 0.09 0.17 1.85 REAL TIME * 26.35 SEC DISK USED * 16.05 MB ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 1+ 1- 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: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -0.37841976 0.413457 0.000000 0.000000 0.000000 0 2 0.000D+00 0.108D-02 -0.37848263 0.412427 0.000000 0.000000 0.000000 1 3 0.579D-03 0.582D-04 -0.37848350 0.412107 0.000000 0.000000 0.000000 2 4 0.142D-03 0.711D-05 -0.37848356 0.412004 0.000000 0.000000 0.000000 3 5 0.357D-04 0.158D-05 -0.37848357 0.411978 0.000000 0.000000 0.000000 4 6 0.142D-04 0.245D-06 -0.37848357 0.411976 0.000000 0.000000 0.000000 5 7 0.337D-05 0.100D-06 -0.37848357 0.411976 0.000000 0.000000 0.000000 0 Final occupancy: 1 0 0 0 0 0 0 0 !RHF STATE 1.1 ENERGY -0.37848357 Nuclear energy 0.16985774 One-electron energy -0.75432955 Two-electron energy 0.20598824 Virial quotient -2.73574792 !RHF STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 ELECTRON ORBITALS ================= Orb Occ Energy Couls-En Coefficients 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 2pz 1 2pz 1 2pz 1 2pz 1 2pz 1 2pz 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1.1 2 -0.1712 -0.5483 0.000832 -0.004083 0.023828 -0.095337 -0.159605 0.333024 0.532258 0.048647 0.000408 -0.001132 -0.011247 0.050260 0.068948 0.014292 0.014533 0.000000 0.008186 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 24 6.07 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS DATA S T 1410 1420 1200 1210 1080 1600 129 1650 1300 1700 V ECP H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 1495 1490 1501 1502 CPP1 CPP CPPR CPPR 2 3 0.18 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL HF-SCF CPP INT CISD HF-SCF CPP INT CISD HF-SCF CPP CPU TIMES * 6.97 0.05 0.15 1.94 0.23 0.08 0.17 1.95 0.15 0.09 0.17 REAL TIME * 26.78 SEC DISK USED * 16.05 MB ********************************************************************************************************************************** SETTING EHF(3) = -0.37848357 AU 1PROGRAM * CISD (Closed-shell CI(SD)) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of closed-shell orbitals: 1 ( 1 0 0 0 0 0 0 0 ) Number of external orbitals: 71 ( 17 8 8 2 18 8 8 2 ) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 1 Number of N-2 electron functions: 1 Number of singly external CSFs: 17 Number of doubly external CSFs: 474 Total number of CSFs: 492 Length of J-op integral file: 0.00 MB Length of K-op integral file: 0.09 MB Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.07 MW Reference energy: -0.37848357 MP2 correlation energy: -0.01769601 MP2 total energy: -0.39617958 ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.04559771 -0.02176764 -0.40025121 -0.00407163 -0.00157689 0.94D-04 0.20D-02 1 1 0.08 2 1.06977592 -0.02422057 -0.40270414 -0.00245294 -0.00024147 0.28D-04 0.31D-03 2 2 0.09 3 1.08422351 -0.02578728 -0.40427085 -0.00156671 -0.00002706 0.17D-05 0.33D-04 3 3 0.10 4 1.08795193 -0.02606801 -0.40455158 -0.00028073 -0.00000393 0.17D-05 0.42D-05 4 4 0.11 5 1.08870850 -0.02610116 -0.40458473 -0.00003315 -0.00000073 0.32D-06 0.85D-06 5 5 0.12 6 1.08910110 -0.02610607 -0.40458964 -0.00000491 -0.00000013 0.42D-07 0.16D-06 6 6 0.15 7 1.08922442 -0.02610717 -0.40459074 -0.00000110 -0.00000003 0.12D-07 0.30D-07 6 1 0.17 8 1.08924984 -0.02610737 -0.40459094 -0.00000020 -0.00000001 0.25D-08 0.60D-08 6 2 0.19 Norm of t1 vector: 0.00091832 S-energy: 0.00000000 T1 diagnostic: 0.01515186 Norm of t2 vector: 0.08833153 P-energy: -0.02610669 RESULTS ======= Reference energy -0.378483568323 Correlation energy -0.026107371357 !CISD ENERGY -0.404590939681 Program statistics: Available memory in ccsd: 7999898 Min. memory needed in ccsd: 14629 Max. memory used in ccsd: 14629 Max. memory used in cckext: 45726 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 25 6.10 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS DATA S T 1410 1420 1200 1210 1080 1600 129 1650 1300 1700 V ECP H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 1495 1490 1501 1502 1380 CPP1 CPP CPPR CPPR JKOP 2 3 0.18 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL CISD HF-SCF CPP INT CISD HF-SCF CPP INT CISD HF-SCF CPU TIMES * 7.19 0.22 0.05 0.15 1.94 0.23 0.08 0.17 1.95 0.15 0.09 REAL TIME * 27.63 SEC DISK USED * 16.05 MB ********************************************************************************************************************************** SETTING ECI(3) = -0.40459094 AU DO I = 4.00000000 DO I = 4.00000000 SETTING RNA2 = 3.20000000 ANG Recomputing integrals since geometry changed 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,Z Rotational constants: 4.2934918 4.2934918 0.0000000 GHz Point group D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 NA 1.00 0.000000000 0.000000000 -3.023561582 2 NA 1.00 0.000000000 0.000000000 3.023561582 Bond lengths in Bohr (Angstrom) 1--2 6.047123163 (3.200000000) NA CORE POTENTIAL f POTENTIAL POWERS 2 EXPONENTIALS 1.000000 COEFFICIENTS 0.000000 s - f POTENTIAL POWERS 2 EXPONENTIALS 1.378000 COEFFICIENTS 10.83900 p - f POTENTIAL POWERS 2 EXPONENTIALS 0.6639000 COEFFICIENTS 2.303000 d - f POTENTIAL POWERS 2 EXPONENTIALS 0.9249000 COEFFICIENTS -1.777000 BASIS DATA Nr Sym Nuc Type Exponents Contraction coefficients 1.1 Ag 1 1s 23.382686 1.000000 2 1s 2.1 Ag 1 1s 7.794229 1.000000 2 1s 3.1 Ag 1 1s 2.598076 1.000000 2 1s 4.1 Ag 1 1s 0.866025 1.000000 2 1s 5.1 Ag 1 1s 0.288675 1.000000 2 1s 6.1 Ag 1 1s 0.096225 1.000000 2 1s 7.1 Ag 1 1s 0.032075 1.000000 2 1s 8.1 Ag 1 1s 0.010692 1.000000 2 1s 9.1 Ag 1 2pz 3.117691 1.000000 2 -2pz 10.1 Ag 1 2pz 1.039230 1.000000 2 -2pz 11.1 Ag 1 2pz 0.346410 1.000000 2 -2pz 12.1 Ag 1 2pz 0.115470 1.000000 2 -2pz 13.1 Ag 1 2pz 0.038490 1.000000 2 -2pz 14.1 Ag 1 2pz 0.012830 1.000000 2 -2pz 15.1 Ag 1 3d0 0.120000 1.000000 2 3d0 16.1 Ag 1 3d2+ 0.120000 1.000000 2 3d2+ 17.1 Ag 1 3d0 0.030000 1.000000 2 3d0 18.1 Ag 1 3d2+ 0.030000 1.000000 2 3d2+ 1.2 B3u 1 2px 3.117691 1.000000 2 2px 2.2 B3u 1 2px 1.039230 1.000000 2 2px 3.2 B3u 1 2px 0.346410 1.000000 2 2px 4.2 B3u 1 2px 0.115470 1.000000 2 2px 5.2 B3u 1 2px 0.038490 1.000000 2 2px 6.2 B3u 1 2px 0.012830 1.000000 2 2px 7.2 B3u 1 3d1+ 0.120000 1.000000 2 -3d1+ 8.2 B3u 1 3d1+ 0.030000 1.000000 2 -3d1+ 1.3 B2u 1 2py 3.117691 1.000000 2 2py 2.3 B2u 1 2py 1.039230 1.000000 2 2py 3.3 B2u 1 2py 0.346410 1.000000 2 2py 4.3 B2u 1 2py 0.115470 1.000000 2 2py 5.3 B2u 1 2py 0.038490 1.000000 2 2py 6.3 B2u 1 2py 0.012830 1.000000 2 2py 7.3 B2u 1 3d1- 0.120000 1.000000 2 -3d1- 8.3 B2u 1 3d1- 0.030000 1.000000 2 -3d1- 1.4 B1g 1 3d2- 0.120000 1.000000 2 3d2- 2.4 B1g 1 3d2- 0.030000 1.000000 2 3d2- 1.5 B1u 1 1s 23.382686 1.000000 2 -1s 2.5 B1u 1 1s 7.794229 1.000000 2 -1s 3.5 B1u 1 1s 2.598076 1.000000 2 -1s 4.5 B1u 1 1s 0.866025 1.000000 2 -1s 5.5 B1u 1 1s 0.288675 1.000000 2 -1s 6.5 B1u 1 1s 0.096225 1.000000 2 -1s 7.5 B1u 1 1s 0.032075 1.000000 2 -1s 8.5 B1u 1 1s 0.010692 1.000000 2 -1s 9.5 B1u 1 2pz 3.117691 1.000000 2 2pz 10.5 B1u 1 2pz 1.039230 1.000000 2 2pz 11.5 B1u 1 2pz 0.346410 1.000000 2 2pz 12.5 B1u 1 2pz 0.115470 1.000000 2 2pz 13.5 B1u 1 2pz 0.038490 1.000000 2 2pz 14.5 B1u 1 2pz 0.012830 1.000000 2 2pz 15.5 B1u 1 3d0 0.120000 1.000000 2 -3d0 16.5 B1u 1 3d2+ 0.120000 1.000000 2 -3d2+ 17.5 B1u 1 3d0 0.030000 1.000000 2 -3d0 18.5 B1u 1 3d2+ 0.030000 1.000000 2 -3d2+ 1.6 B2g 1 2px 3.117691 1.000000 2 -2px 2.6 B2g 1 2px 1.039230 1.000000 2 -2px 3.6 B2g 1 2px 0.346410 1.000000 2 -2px 4.6 B2g 1 2px 0.115470 1.000000 2 -2px 5.6 B2g 1 2px 0.038490 1.000000 2 -2px 6.6 B2g 1 2px 0.012830 1.000000 2 -2px 7.6 B2g 1 3d1+ 0.120000 1.000000 2 3d1+ 8.6 B2g 1 3d1+ 0.030000 1.000000 2 3d1+ 1.7 B3g 1 2py 3.117691 1.000000 2 -2py 2.7 B3g 1 2py 1.039230 1.000000 2 -2py 3.7 B3g 1 2py 0.346410 1.000000 2 -2py 4.7 B3g 1 2py 0.115470 1.000000 2 -2py 5.7 B3g 1 2py 0.038490 1.000000 2 -2py 6.7 B3g 1 2py 0.012830 1.000000 2 -2py 7.7 B3g 1 3d1- 0.120000 1.000000 2 3d1- 8.7 B3g 1 3d1- 0.030000 1.000000 2 3d1- 1.8 Au 1 3d2- 0.120000 1.000000 2 -3d2- 2.8 Au 1 3d2- 0.030000 1.000000 2 -3d2- NUCLEAR CHARGE: 2 NUMBER OF PRIMITIVE AOS: 76 NUMBER OF SYMMETRY AOS: 72 NUMBER OF CONTRACTIONS: 72 ( 18Ag + 8B3u + 8B2u + 2B1g + 18B1u + 8B2g + 8B3g + 2Au ) NUMBER OF CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 8 ( 2Ag + 1B3u + 1B2u + 0B1g + 2B1u + 1B2g + 1B3g + 0Au ) NUCLEAR REPULSION ENERGY 0.16536789 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 Eigenvalues of metric 1 0.126E-01 0.262E-01 0.348E-01 0.521E-01 0.103E+00 0.125E+00 0.281E+00 0.379E+00 2 0.570E-01 0.161E+00 0.405E+00 0.561E+00 0.102E+01 0.163E+01 0.212E+01 0.388E+01 3 0.570E-01 0.161E+00 0.405E+00 0.561E+00 0.102E+01 0.163E+01 0.212E+01 0.388E+01 4 0.656E+00 0.203E+01 5 0.259E-03 0.105E-02 0.109E-01 0.276E-01 0.414E-01 0.109E+00 0.142E+00 0.246E+00 6 0.188E-01 0.488E-01 0.968E-01 0.297E+00 0.479E+00 0.851E+00 0.173E+01 0.263E+01 7 0.188E-01 0.488E-01 0.968E-01 0.297E+00 0.479E+00 0.851E+00 0.173E+01 0.263E+01 8 0.300E+00 0.101E+01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.505 MB (compressed) written to integral file ( 55.8%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 497082. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 497082 RECORD LENGTH: 524288 Memory used in sort: 1.05 MW SORT1 READ 1245440. AND WROTE 457524. INTEGRALS IN 2 RECORDS. CPU TIME: 0.27 SEC, REAL TIME: 0.95 SEC SORT2 READ 457524. AND WROTE 497082. INTEGRALS IN 21 RECORDS. CPU TIME: 0.07 SEC, REAL TIME: 0.46 SEC FILE SIZES: FILE 1: 7.3 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 15.7 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 5.79 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1420 1200 1210 1080 1600 129 1650 1300 1700 V ECP H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 2 3 0.18 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL INT CISD HF-SCF CPP INT CISD HF-SCF CPP INT CISD CPU TIMES * 9.08 1.89 0.22 0.05 0.15 1.94 0.23 0.08 0.17 1.95 0.15 REAL TIME * 34.06 SEC DISK USED * 16.05 MB ********************************************************************************************************************************** 1PROGRAM * CPP (core polarization potential integrals) Author : A. Nicklass Please note the following limitations: - The dipole moments given do not include the polarization of the atomic cores. Point group D2h ATOMIC COORDINATES NR ATOM CHARGE Q_EFF X Y Z 1 NA 1.00 1.00 0.000000000 0.000000000 -3.023561582 2 NA 1.00 1.00 0.000000000 0.000000000 3.023561582 Bond lengths in Bohr (Angstrom) 1--2 6.047123163 (3.200000000) CORE POLARIZATION POTENTIALS Dipole polarizable cores X Y Z alpha_d alpha_d' gamma q 0.00000000 0.00000000 -3.02356158 0.99470 0.00000 0.62000 1 0.00000000 0.00000000 3.02356158 0.99470 0.00000 0.62000 1 BASIS DATA Nr Sym Nuc Type Exponents Contraction coefficients 1.1 Ag 1 1s 23.382686 1.000000 2 1s 2.1 Ag 1 1s 7.794229 1.000000 2 1s 3.1 Ag 1 1s 2.598076 1.000000 2 1s 4.1 Ag 1 1s 0.866025 1.000000 2 1s 5.1 Ag 1 1s 0.288675 1.000000 2 1s 6.1 Ag 1 1s 0.096225 1.000000 2 1s 7.1 Ag 1 1s 0.032075 1.000000 2 1s 8.1 Ag 1 1s 0.010692 1.000000 2 1s 9.1 Ag 1 2pz 3.117691 1.000000 2 -2pz 10.1 Ag 1 2pz 1.039230 1.000000 2 -2pz 11.1 Ag 1 2pz 0.346410 1.000000 2 -2pz 12.1 Ag 1 2pz 0.115470 1.000000 2 -2pz 13.1 Ag 1 2pz 0.038490 1.000000 2 -2pz 14.1 Ag 1 2pz 0.012830 1.000000 2 -2pz 15.1 Ag 1 3d0 0.120000 1.000000 2 3d0 16.1 Ag 1 3d2+ 0.120000 1.000000 2 3d2+ 17.1 Ag 1 3d0 0.030000 1.000000 2 3d0 18.1 Ag 1 3d2+ 0.030000 1.000000 2 3d2+ 1.2 B3u 1 2px 3.117691 1.000000 2 2px 2.2 B3u 1 2px 1.039230 1.000000 2 2px 3.2 B3u 1 2px 0.346410 1.000000 2 2px 4.2 B3u 1 2px 0.115470 1.000000 2 2px 5.2 B3u 1 2px 0.038490 1.000000 2 2px 6.2 B3u 1 2px 0.012830 1.000000 2 2px 7.2 B3u 1 3d1+ 0.120000 1.000000 2 -3d1+ 8.2 B3u 1 3d1+ 0.030000 1.000000 2 -3d1+ 1.3 B2u 1 2py 3.117691 1.000000 2 2py 2.3 B2u 1 2py 1.039230 1.000000 2 2py 3.3 B2u 1 2py 0.346410 1.000000 2 2py 4.3 B2u 1 2py 0.115470 1.000000 2 2py 5.3 B2u 1 2py 0.038490 1.000000 2 2py 6.3 B2u 1 2py 0.012830 1.000000 2 2py 7.3 B2u 1 3d1- 0.120000 1.000000 2 -3d1- 8.3 B2u 1 3d1- 0.030000 1.000000 2 -3d1- 1.4 B1g 1 3d2- 0.120000 1.000000 2 3d2- 2.4 B1g 1 3d2- 0.030000 1.000000 2 3d2- 1.5 B1u 1 1s 23.382686 1.000000 2 -1s 2.5 B1u 1 1s 7.794229 1.000000 2 -1s 3.5 B1u 1 1s 2.598076 1.000000 2 -1s 4.5 B1u 1 1s 0.866025 1.000000 2 -1s 5.5 B1u 1 1s 0.288675 1.000000 2 -1s 6.5 B1u 1 1s 0.096225 1.000000 2 -1s 7.5 B1u 1 1s 0.032075 1.000000 2 -1s 8.5 B1u 1 1s 0.010692 1.000000 2 -1s 9.5 B1u 1 2pz 3.117691 1.000000 2 2pz 10.5 B1u 1 2pz 1.039230 1.000000 2 2pz 11.5 B1u 1 2pz 0.346410 1.000000 2 2pz 12.5 B1u 1 2pz 0.115470 1.000000 2 2pz 13.5 B1u 1 2pz 0.038490 1.000000 2 2pz 14.5 B1u 1 2pz 0.012830 1.000000 2 2pz 15.5 B1u 1 3d0 0.120000 1.000000 2 -3d0 16.5 B1u 1 3d2+ 0.120000 1.000000 2 -3d2+ 17.5 B1u 1 3d0 0.030000 1.000000 2 -3d0 18.5 B1u 1 3d2+ 0.030000 1.000000 2 -3d2+ 1.6 B2g 1 2px 3.117691 1.000000 2 -2px 2.6 B2g 1 2px 1.039230 1.000000 2 -2px 3.6 B2g 1 2px 0.346410 1.000000 2 -2px 4.6 B2g 1 2px 0.115470 1.000000 2 -2px 5.6 B2g 1 2px 0.038490 1.000000 2 -2px 6.6 B2g 1 2px 0.012830 1.000000 2 -2px 7.6 B2g 1 3d1+ 0.120000 1.000000 2 3d1+ 8.6 B2g 1 3d1+ 0.030000 1.000000 2 3d1+ 1.7 B3g 1 2py 3.117691 1.000000 2 -2py 2.7 B3g 1 2py 1.039230 1.000000 2 -2py 3.7 B3g 1 2py 0.346410 1.000000 2 -2py 4.7 B3g 1 2py 0.115470 1.000000 2 -2py 5.7 B3g 1 2py 0.038490 1.000000 2 -2py 6.7 B3g 1 2py 0.012830 1.000000 2 -2py 7.7 B3g 1 3d1- 0.120000 1.000000 2 3d1- 8.7 B3g 1 3d1- 0.030000 1.000000 2 3d1- 1.8 Au 1 3d2- 0.120000 1.000000 2 -3d2- 2.8 Au 1 3d2- 0.030000 1.000000 2 -3d2- NUMBER OF PRIMITIVE AOS: 76 NUMBER OF SYMMETRY AOS: 72 NUMBER OF CONTRACTIONS: 72 ( 18Ag + 8B3u + 8B2u + 2B1g + 18B1u + 8B2g + 8B3g + 2Au ) NUCLEAR REPULSION ENERGY 0.16536789 CORE POLARIZATION ENERGY -0.00074387 15768 integrals written to 1495.1 in 2 record(s). CPPADD : PSEUDOPOTENTIAL CALCULATION, RECORDS: 1490.1 and 1495.1 CPPADD : CORE POLARIZATION ADDED WITH FACTOR 1.000000 CPPADD : TOTAL SCALING FACTOR OF POLARIZATION 1.000000 MODIFIED CORE ENERGY : 0.16462402 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 24 6.07 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS DATA S T 1410 1420 1200 1210 1080 1600 129 1650 1300 1700 V ECP H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 1495 1490 1501 1502 CPP1 CPP CPPR CPPR 2 3 0.18 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL CPP INT CISD HF-SCF CPP INT CISD HF-SCF CPP INT CPU TIMES * 9.25 0.17 1.89 0.22 0.05 0.15 1.94 0.23 0.08 0.17 1.95 REAL TIME * 34.87 SEC DISK USED * 16.05 MB ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 1+ 1- 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: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -0.37811198 0.409442 0.000000 0.000000 0.000000 0 2 0.000D+00 0.999D-03 -0.37816630 0.408360 0.000000 0.000000 0.000000 1 3 0.556D-03 0.536D-04 -0.37816715 0.408025 0.000000 0.000000 0.000000 2 4 0.137D-03 0.703D-05 -0.37816721 0.407916 0.000000 0.000000 0.000000 3 5 0.365D-04 0.154D-05 -0.37816722 0.407890 0.000000 0.000000 0.000000 4 6 0.146D-04 0.242D-06 -0.37816722 0.407889 0.000000 0.000000 0.000000 5 7 0.347D-05 0.989D-07 -0.37816722 0.407889 0.000000 0.000000 0.000000 0 Final occupancy: 1 0 0 0 0 0 0 0 !RHF STATE 1.1 ENERGY -0.37816722 Nuclear energy 0.16462402 One-electron energy -0.74673568 Two-electron energy 0.20394444 Virial quotient -2.79594714 !RHF STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 ELECTRON ORBITALS ================= Orb Occ Energy Couls-En Coefficients 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 2pz 1 2pz 1 2pz 1 2pz 1 2pz 1 2pz 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1.1 2 -0.1694 -0.5428 0.000819 -0.004019 0.023437 -0.093721 -0.156965 0.327532 0.537976 0.051378 0.000403 -0.001149 -0.010454 0.048730 0.069192 0.014811 0.014525 0.000000 0.008087 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 24 6.07 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS DATA S T 1410 1420 1200 1210 1080 1600 129 1650 1300 1700 V ECP H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 1495 1490 1501 1502 CPP1 CPP CPPR CPPR 2 3 0.18 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL HF-SCF CPP INT CISD HF-SCF CPP INT CISD HF-SCF CPP CPU TIMES * 9.32 0.07 0.17 1.89 0.22 0.05 0.15 1.94 0.23 0.08 0.17 REAL TIME * 35.30 SEC DISK USED * 16.05 MB ********************************************************************************************************************************** SETTING EHF(4) = -0.37816722 AU 1PROGRAM * CISD (Closed-shell CI(SD)) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of closed-shell orbitals: 1 ( 1 0 0 0 0 0 0 0 ) Number of external orbitals: 71 ( 17 8 8 2 18 8 8 2 ) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 1 Number of N-2 electron functions: 1 Number of singly external CSFs: 17 Number of doubly external CSFs: 474 Total number of CSFs: 492 Length of J-op integral file: 0.00 MB Length of K-op integral file: 0.09 MB Integral transformation finished. Total CPU: 0.01 sec, npass= 1 Memory used: 0.07 MW Reference energy: -0.37816722 MP2 correlation energy: -0.01767441 MP2 total energy: -0.39584163 ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.04624771 -0.02172678 -0.39989400 -0.00405237 -0.00158616 0.10D-03 0.20D-02 1 1 0.05 2 1.07068982 -0.02419448 -0.40236170 -0.00246770 -0.00025474 0.26D-04 0.34D-03 2 2 0.07 3 1.08602675 -0.02577946 -0.40394667 -0.00158497 -0.00002950 0.21D-05 0.37D-04 3 3 0.08 4 1.09015558 -0.02608360 -0.40425082 -0.00030414 -0.00000469 0.23D-05 0.50D-05 4 4 0.10 5 1.09107795 -0.02612193 -0.40428915 -0.00003833 -0.00000094 0.47D-06 0.11D-05 5 5 0.10 6 1.09157881 -0.02612828 -0.40429549 -0.00000635 -0.00000017 0.68D-07 0.22D-06 6 6 0.12 7 1.09174777 -0.02612984 -0.40429706 -0.00000157 -0.00000003 0.17D-07 0.40D-07 6 1 0.12 8 1.09178371 -0.02613014 -0.40429736 -0.00000030 -0.00000001 0.32D-08 0.77D-08 6 2 0.14 9 1.09179449 -0.02613020 -0.40429742 -0.00000006 0.00000000 0.44D-09 0.12D-08 6 3 0.15 Norm of t1 vector: 0.00101024 S-energy: 0.00000000 T1 diagnostic: 0.01589214 Norm of t2 vector: 0.09078425 P-energy: -0.02612932 RESULTS ======= Reference energy -0.378167217545 Correlation energy -0.026130204367 !CISD ENERGY -0.404297421912 Program statistics: Available memory in ccsd: 7999898 Min. memory needed in ccsd: 14629 Max. memory used in ccsd: 14629 Max. memory used in cckext: 45726 ( 9 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 25 6.10 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS DATA S T 1410 1420 1200 1210 1080 1600 129 1650 1300 1700 V ECP H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 1495 1490 1501 1502 1380 CPP1 CPP CPPR CPPR JKOP 2 3 0.18 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL CISD HF-SCF CPP INT CISD HF-SCF CPP INT CISD HF-SCF CPU TIMES * 9.50 0.18 0.07 0.17 1.89 0.22 0.05 0.15 1.94 0.23 0.08 REAL TIME * 36.21 SEC DISK USED * 16.05 MB ********************************************************************************************************************************** SETTING ECI(4) = -0.40429742 AU DO I = 5.00000000 DO I = 5.00000000 SETTING RNA2 = 3.30000000 ANG Recomputing integrals since geometry changed 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,Z Rotational constants: 4.0372228 4.0372228 0.0000000 GHz Point group D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 NA 1.00 0.000000000 0.000000000 -3.118047881 2 NA 1.00 0.000000000 0.000000000 3.118047881 Bond lengths in Bohr (Angstrom) 1--2 6.236095762 (3.300000000) NA CORE POTENTIAL f POTENTIAL POWERS 2 EXPONENTIALS 1.000000 COEFFICIENTS 0.000000 s - f POTENTIAL POWERS 2 EXPONENTIALS 1.378000 COEFFICIENTS 10.83900 p - f POTENTIAL POWERS 2 EXPONENTIALS 0.6639000 COEFFICIENTS 2.303000 d - f POTENTIAL POWERS 2 EXPONENTIALS 0.9249000 COEFFICIENTS -1.777000 BASIS DATA Nr Sym Nuc Type Exponents Contraction coefficients 1.1 Ag 1 1s 23.382686 1.000000 2 1s 2.1 Ag 1 1s 7.794229 1.000000 2 1s 3.1 Ag 1 1s 2.598076 1.000000 2 1s 4.1 Ag 1 1s 0.866025 1.000000 2 1s 5.1 Ag 1 1s 0.288675 1.000000 2 1s 6.1 Ag 1 1s 0.096225 1.000000 2 1s 7.1 Ag 1 1s 0.032075 1.000000 2 1s 8.1 Ag 1 1s 0.010692 1.000000 2 1s 9.1 Ag 1 2pz 3.117691 1.000000 2 -2pz 10.1 Ag 1 2pz 1.039230 1.000000 2 -2pz 11.1 Ag 1 2pz 0.346410 1.000000 2 -2pz 12.1 Ag 1 2pz 0.115470 1.000000 2 -2pz 13.1 Ag 1 2pz 0.038490 1.000000 2 -2pz 14.1 Ag 1 2pz 0.012830 1.000000 2 -2pz 15.1 Ag 1 3d0 0.120000 1.000000 2 3d0 16.1 Ag 1 3d2+ 0.120000 1.000000 2 3d2+ 17.1 Ag 1 3d0 0.030000 1.000000 2 3d0 18.1 Ag 1 3d2+ 0.030000 1.000000 2 3d2+ 1.2 B3u 1 2px 3.117691 1.000000 2 2px 2.2 B3u 1 2px 1.039230 1.000000 2 2px 3.2 B3u 1 2px 0.346410 1.000000 2 2px 4.2 B3u 1 2px 0.115470 1.000000 2 2px 5.2 B3u 1 2px 0.038490 1.000000 2 2px 6.2 B3u 1 2px 0.012830 1.000000 2 2px 7.2 B3u 1 3d1+ 0.120000 1.000000 2 -3d1+ 8.2 B3u 1 3d1+ 0.030000 1.000000 2 -3d1+ 1.3 B2u 1 2py 3.117691 1.000000 2 2py 2.3 B2u 1 2py 1.039230 1.000000 2 2py 3.3 B2u 1 2py 0.346410 1.000000 2 2py 4.3 B2u 1 2py 0.115470 1.000000 2 2py 5.3 B2u 1 2py 0.038490 1.000000 2 2py 6.3 B2u 1 2py 0.012830 1.000000 2 2py 7.3 B2u 1 3d1- 0.120000 1.000000 2 -3d1- 8.3 B2u 1 3d1- 0.030000 1.000000 2 -3d1- 1.4 B1g 1 3d2- 0.120000 1.000000 2 3d2- 2.4 B1g 1 3d2- 0.030000 1.000000 2 3d2- 1.5 B1u 1 1s 23.382686 1.000000 2 -1s 2.5 B1u 1 1s 7.794229 1.000000 2 -1s 3.5 B1u 1 1s 2.598076 1.000000 2 -1s 4.5 B1u 1 1s 0.866025 1.000000 2 -1s 5.5 B1u 1 1s 0.288675 1.000000 2 -1s 6.5 B1u 1 1s 0.096225 1.000000 2 -1s 7.5 B1u 1 1s 0.032075 1.000000 2 -1s 8.5 B1u 1 1s 0.010692 1.000000 2 -1s 9.5 B1u 1 2pz 3.117691 1.000000 2 2pz 10.5 B1u 1 2pz 1.039230 1.000000 2 2pz 11.5 B1u 1 2pz 0.346410 1.000000 2 2pz 12.5 B1u 1 2pz 0.115470 1.000000 2 2pz 13.5 B1u 1 2pz 0.038490 1.000000 2 2pz 14.5 B1u 1 2pz 0.012830 1.000000 2 2pz 15.5 B1u 1 3d0 0.120000 1.000000 2 -3d0 16.5 B1u 1 3d2+ 0.120000 1.000000 2 -3d2+ 17.5 B1u 1 3d0 0.030000 1.000000 2 -3d0 18.5 B1u 1 3d2+ 0.030000 1.000000 2 -3d2+ 1.6 B2g 1 2px 3.117691 1.000000 2 -2px 2.6 B2g 1 2px 1.039230 1.000000 2 -2px 3.6 B2g 1 2px 0.346410 1.000000 2 -2px 4.6 B2g 1 2px 0.115470 1.000000 2 -2px 5.6 B2g 1 2px 0.038490 1.000000 2 -2px 6.6 B2g 1 2px 0.012830 1.000000 2 -2px 7.6 B2g 1 3d1+ 0.120000 1.000000 2 3d1+ 8.6 B2g 1 3d1+ 0.030000 1.000000 2 3d1+ 1.7 B3g 1 2py 3.117691 1.000000 2 -2py 2.7 B3g 1 2py 1.039230 1.000000 2 -2py 3.7 B3g 1 2py 0.346410 1.000000 2 -2py 4.7 B3g 1 2py 0.115470 1.000000 2 -2py 5.7 B3g 1 2py 0.038490 1.000000 2 -2py 6.7 B3g 1 2py 0.012830 1.000000 2 -2py 7.7 B3g 1 3d1- 0.120000 1.000000 2 3d1- 8.7 B3g 1 3d1- 0.030000 1.000000 2 3d1- 1.8 Au 1 3d2- 0.120000 1.000000 2 -3d2- 2.8 Au 1 3d2- 0.030000 1.000000 2 -3d2- NUCLEAR CHARGE: 2 NUMBER OF PRIMITIVE AOS: 76 NUMBER OF SYMMETRY AOS: 72 NUMBER OF CONTRACTIONS: 72 ( 18Ag + 8B3u + 8B2u + 2B1g + 18B1u + 8B2g + 8B3g + 2Au ) NUMBER OF CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 8 ( 2Ag + 1B3u + 1B2u + 0B1g + 2B1u + 1B2g + 1B3g + 0Au ) NUCLEAR REPULSION ENERGY 0.16035674 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 Eigenvalues of metric 1 0.127E-01 0.275E-01 0.364E-01 0.524E-01 0.106E+00 0.127E+00 0.282E+00 0.386E+00 2 0.569E-01 0.161E+00 0.409E+00 0.560E+00 0.102E+01 0.163E+01 0.212E+01 0.384E+01 3 0.569E-01 0.161E+00 0.409E+00 0.560E+00 0.102E+01 0.163E+01 0.212E+01 0.384E+01 4 0.649E+00 0.201E+01 5 0.296E-03 0.123E-02 0.117E-01 0.306E-01 0.413E-01 0.110E+00 0.149E+00 0.249E+00 6 0.213E-01 0.499E-01 0.992E-01 0.304E+00 0.505E+00 0.856E+00 0.172E+01 0.263E+01 7 0.213E-01 0.499E-01 0.992E-01 0.304E+00 0.505E+00 0.856E+00 0.172E+01 0.263E+01 8 0.311E+00 0.103E+01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.505 MB (compressed) written to integral file ( 55.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 497082. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 497082 RECORD LENGTH: 524288 Memory used in sort: 1.05 MW SORT1 READ 1245440. AND WROTE 457526. INTEGRALS IN 2 RECORDS. CPU TIME: 0.30 SEC, REAL TIME: 0.96 SEC SORT2 READ 457526. AND WROTE 497082. INTEGRALS IN 21 RECORDS. CPU TIME: 0.10 SEC, REAL TIME: 0.47 SEC FILE SIZES: FILE 1: 7.3 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 15.7 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 5.79 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1420 1200 1210 1080 1600 129 1650 1300 1700 V ECP H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 2 3 0.18 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL INT CISD HF-SCF CPP INT CISD HF-SCF CPP INT CISD CPU TIMES * 11.49 1.99 0.18 0.07 0.17 1.89 0.22 0.05 0.15 1.94 0.23 REAL TIME * 42.74 SEC DISK USED * 16.05 MB ********************************************************************************************************************************** 1PROGRAM * CPP (core polarization potential integrals) Author : A. Nicklass Please note the following limitations: - The dipole moments given do not include the polarization of the atomic cores. Point group D2h ATOMIC COORDINATES NR ATOM CHARGE Q_EFF X Y Z 1 NA 1.00 1.00 0.000000000 0.000000000 -3.118047881 2 NA 1.00 1.00 0.000000000 0.000000000 3.118047881 Bond lengths in Bohr (Angstrom) 1--2 6.236095762 (3.300000000) CORE POLARIZATION POTENTIALS Dipole polarizable cores X Y Z alpha_d alpha_d' gamma q 0.00000000 0.00000000 -3.11804788 0.99470 0.00000 0.62000 1 0.00000000 0.00000000 3.11804788 0.99470 0.00000 0.62000 1 BASIS DATA Nr Sym Nuc Type Exponents Contraction coefficients 1.1 Ag 1 1s 23.382686 1.000000 2 1s 2.1 Ag 1 1s 7.794229 1.000000 2 1s 3.1 Ag 1 1s 2.598076 1.000000 2 1s 4.1 Ag 1 1s 0.866025 1.000000 2 1s 5.1 Ag 1 1s 0.288675 1.000000 2 1s 6.1 Ag 1 1s 0.096225 1.000000 2 1s 7.1 Ag 1 1s 0.032075 1.000000 2 1s 8.1 Ag 1 1s 0.010692 1.000000 2 1s 9.1 Ag 1 2pz 3.117691 1.000000 2 -2pz 10.1 Ag 1 2pz 1.039230 1.000000 2 -2pz 11.1 Ag 1 2pz 0.346410 1.000000 2 -2pz 12.1 Ag 1 2pz 0.115470 1.000000 2 -2pz 13.1 Ag 1 2pz 0.038490 1.000000 2 -2pz 14.1 Ag 1 2pz 0.012830 1.000000 2 -2pz 15.1 Ag 1 3d0 0.120000 1.000000 2 3d0 16.1 Ag 1 3d2+ 0.120000 1.000000 2 3d2+ 17.1 Ag 1 3d0 0.030000 1.000000 2 3d0 18.1 Ag 1 3d2+ 0.030000 1.000000 2 3d2+ 1.2 B3u 1 2px 3.117691 1.000000 2 2px 2.2 B3u 1 2px 1.039230 1.000000 2 2px 3.2 B3u 1 2px 0.346410 1.000000 2 2px 4.2 B3u 1 2px 0.115470 1.000000 2 2px 5.2 B3u 1 2px 0.038490 1.000000 2 2px 6.2 B3u 1 2px 0.012830 1.000000 2 2px 7.2 B3u 1 3d1+ 0.120000 1.000000 2 -3d1+ 8.2 B3u 1 3d1+ 0.030000 1.000000 2 -3d1+ 1.3 B2u 1 2py 3.117691 1.000000 2 2py 2.3 B2u 1 2py 1.039230 1.000000 2 2py 3.3 B2u 1 2py 0.346410 1.000000 2 2py 4.3 B2u 1 2py 0.115470 1.000000 2 2py 5.3 B2u 1 2py 0.038490 1.000000 2 2py 6.3 B2u 1 2py 0.012830 1.000000 2 2py 7.3 B2u 1 3d1- 0.120000 1.000000 2 -3d1- 8.3 B2u 1 3d1- 0.030000 1.000000 2 -3d1- 1.4 B1g 1 3d2- 0.120000 1.000000 2 3d2- 2.4 B1g 1 3d2- 0.030000 1.000000 2 3d2- 1.5 B1u 1 1s 23.382686 1.000000 2 -1s 2.5 B1u 1 1s 7.794229 1.000000 2 -1s 3.5 B1u 1 1s 2.598076 1.000000 2 -1s 4.5 B1u 1 1s 0.866025 1.000000 2 -1s 5.5 B1u 1 1s 0.288675 1.000000 2 -1s 6.5 B1u 1 1s 0.096225 1.000000 2 -1s 7.5 B1u 1 1s 0.032075 1.000000 2 -1s 8.5 B1u 1 1s 0.010692 1.000000 2 -1s 9.5 B1u 1 2pz 3.117691 1.000000 2 2pz 10.5 B1u 1 2pz 1.039230 1.000000 2 2pz 11.5 B1u 1 2pz 0.346410 1.000000 2 2pz 12.5 B1u 1 2pz 0.115470 1.000000 2 2pz 13.5 B1u 1 2pz 0.038490 1.000000 2 2pz 14.5 B1u 1 2pz 0.012830 1.000000 2 2pz 15.5 B1u 1 3d0 0.120000 1.000000 2 -3d0 16.5 B1u 1 3d2+ 0.120000 1.000000 2 -3d2+ 17.5 B1u 1 3d0 0.030000 1.000000 2 -3d0 18.5 B1u 1 3d2+ 0.030000 1.000000 2 -3d2+ 1.6 B2g 1 2px 3.117691 1.000000 2 -2px 2.6 B2g 1 2px 1.039230 1.000000 2 -2px 3.6 B2g 1 2px 0.346410 1.000000 2 -2px 4.6 B2g 1 2px 0.115470 1.000000 2 -2px 5.6 B2g 1 2px 0.038490 1.000000 2 -2px 6.6 B2g 1 2px 0.012830 1.000000 2 -2px 7.6 B2g 1 3d1+ 0.120000 1.000000 2 3d1+ 8.6 B2g 1 3d1+ 0.030000 1.000000 2 3d1+ 1.7 B3g 1 2py 3.117691 1.000000 2 -2py 2.7 B3g 1 2py 1.039230 1.000000 2 -2py 3.7 B3g 1 2py 0.346410 1.000000 2 -2py 4.7 B3g 1 2py 0.115470 1.000000 2 -2py 5.7 B3g 1 2py 0.038490 1.000000 2 -2py 6.7 B3g 1 2py 0.012830 1.000000 2 -2py 7.7 B3g 1 3d1- 0.120000 1.000000 2 3d1- 8.7 B3g 1 3d1- 0.030000 1.000000 2 3d1- 1.8 Au 1 3d2- 0.120000 1.000000 2 -3d2- 2.8 Au 1 3d2- 0.030000 1.000000 2 -3d2- NUMBER OF PRIMITIVE AOS: 76 NUMBER OF SYMMETRY AOS: 72 NUMBER OF CONTRACTIONS: 72 ( 18Ag + 8B3u + 8B2u + 2B1g + 18B1u + 8B2g + 8B3g + 2Au ) NUCLEAR REPULSION ENERGY 0.16035674 CORE POLARIZATION ENERGY -0.00065772 15768 integrals written to 1495.1 in 2 record(s). CPPADD : PSEUDOPOTENTIAL CALCULATION, RECORDS: 1490.1 and 1495.1 CPPADD : CORE POLARIZATION ADDED WITH FACTOR 1.000000 CPPADD : TOTAL SCALING FACTOR OF POLARIZATION 1.000000 MODIFIED CORE ENERGY : 0.15969902 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 24 6.07 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS DATA S T 1410 1420 1200 1210 1080 1600 129 1650 1300 1700 V ECP H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 1495 1490 1501 1502 CPP1 CPP CPPR CPPR 2 3 0.18 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL CPP INT CISD HF-SCF CPP INT CISD HF-SCF CPP INT CPU TIMES * 11.64 0.15 1.99 0.18 0.07 0.17 1.89 0.22 0.05 0.15 1.94 REAL TIME * 43.55 SEC DISK USED * 16.05 MB ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 1+ 1- 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: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -0.37746374 0.405232 0.000000 0.000000 0.000000 0 2 0.000D+00 0.921D-03 -0.37751091 0.404119 0.000000 0.000000 0.000000 1 3 0.532D-03 0.495D-04 -0.37751174 0.403774 0.000000 0.000000 0.000000 2 4 0.132D-03 0.696D-05 -0.37751181 0.403662 0.000000 0.000000 0.000000 3 5 0.375D-04 0.149D-05 -0.37751181 0.403636 0.000000 0.000000 0.000000 4 6 0.149D-04 0.240D-06 -0.37751181 0.403635 0.000000 0.000000 0.000000 5 7 0.357D-05 0.966D-07 -0.37751181 0.403635 0.000000 0.000000 0.000000 0 Final occupancy: 1 0 0 0 0 0 0 0 !RHF STATE 1.1 ENERGY -0.37751181 Nuclear energy 0.15969902 One-electron energy -0.73902839 Two-electron energy 0.20181755 Virial quotient -2.85408700 !RHF STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 ELECTRON ORBITALS ================= Orb Occ Energy Couls-En Coefficients 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 2pz 1 2pz 1 2pz 1 2pz 1 2pz 1 2pz 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1.1 2 -0.1677 -0.5372 0.000807 -0.003959 0.023069 -0.092203 -0.154635 0.322318 0.543704 0.054211 0.000396 -0.001151 -0.009788 0.047137 0.069345 0.015321 0.014507 0.000000 0.007942 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 24 6.07 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS DATA S T 1410 1420 1200 1210 1080 1600 129 1650 1300 1700 V ECP H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 1495 1490 1501 1502 CPP1 CPP CPPR CPPR 2 3 0.18 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL HF-SCF CPP INT CISD HF-SCF CPP INT CISD HF-SCF CPP CPU TIMES * 11.72 0.07 0.15 1.99 0.18 0.07 0.17 1.89 0.22 0.05 0.15 REAL TIME * 43.68 SEC DISK USED * 16.05 MB ********************************************************************************************************************************** SETTING EHF(5) = -0.37751181 AU 1PROGRAM * CISD (Closed-shell CI(SD)) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of closed-shell orbitals: 1 ( 1 0 0 0 0 0 0 0 ) Number of external orbitals: 71 ( 17 8 8 2 18 8 8 2 ) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 1 Number of N-2 electron functions: 1 Number of singly external CSFs: 17 Number of doubly external CSFs: 474 Total number of CSFs: 492 Length of J-op integral file: 0.00 MB Length of K-op integral file: 0.09 MB Integral transformation finished. Total CPU: 0.00 sec, npass= 1 Memory used: 0.07 MW Reference energy: -0.37751181 MP2 correlation energy: -0.01766361 MP2 total energy: -0.39517542 ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.04699668 -0.02169836 -0.39921017 -0.00403475 -0.00159838 0.11D-03 0.20D-02 1 1 0.04 2 1.07177128 -0.02418590 -0.40169771 -0.00248754 -0.00027066 0.25D-04 0.37D-03 2 2 0.05 3 1.08819226 -0.02579571 -0.40330752 -0.00160981 -0.00003269 0.26D-05 0.42D-04 3 3 0.06 4 1.09284045 -0.02612971 -0.40364152 -0.00033400 -0.00000568 0.30D-05 0.62D-05 4 4 0.06 5 1.09398954 -0.02617506 -0.40368688 -0.00004536 -0.00000122 0.68D-06 0.14D-05 5 5 0.06 6 1.09463714 -0.02618341 -0.40369523 -0.00000835 -0.00000023 0.10D-06 0.29D-06 6 6 0.07 7 1.09486536 -0.02618562 -0.40369743 -0.00000221 -0.00000005 0.23D-07 0.52D-07 6 1 0.08 8 1.09491373 -0.02618604 -0.40369785 -0.00000042 -0.00000001 0.39D-08 0.94D-08 6 2 0.09 9 1.09492701 -0.02618612 -0.40369793 -0.00000008 0.00000000 0.51D-09 0.15D-08 6 3 0.09 Norm of t1 vector: 0.00115062 S-energy: 0.00000000 T1 diagnostic: 0.01696042 Norm of t2 vector: 0.09377638 P-energy: -0.02618509 RESULTS ======= Reference energy -0.377511812845 Correlation energy -0.026186118314 !CISD ENERGY -0.403697931159 Program statistics: Available memory in ccsd: 7999898 Min. memory needed in ccsd: 14629 Max. memory used in ccsd: 14629 Max. memory used in cckext: 45726 ( 9 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 25 6.10 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS DATA S T 1410 1420 1200 1210 1080 1600 129 1650 1300 1700 V ECP H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 1495 1490 1501 1502 1380 CPP1 CPP CPPR CPPR JKOP 2 3 0.18 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL CISD HF-SCF CPP INT CISD HF-SCF CPP INT CISD HF-SCF CPU TIMES * 11.84 0.12 0.07 0.15 1.99 0.18 0.07 0.17 1.89 0.22 0.05 REAL TIME * 45.13 SEC DISK USED * 16.05 MB ********************************************************************************************************************************** SETTING ECI(5) = -0.40369793 AU RVEC EHF ECI 2.9 -0.37783143 -0.40397623 3.0 -0.37839603 -0.40450955 3.1 -0.37848357 -0.40459094 3.2 -0.37816722 -0.40429742 3.3 -0.37751181 -0.40369793 CISD HF-SCF CISD HF-SCF CISD HF-SCF CISD HF-SCF CISD HF-SCF -0.40369793 -0.37751181 -0.40429742 -0.37816722 -0.40459094 -0.37848357 -0.40450955 -0.37839603 -0.40397623 -0.37783143 ********************************************************************************************************************************** Variable memory released