Primary working directories : /scratch/8116363 Secondary working directories : /scratch/8116363 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/24-hp/ss/r/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/24-hp/ss/r/avtz/f12/ SHA1 : 2c68d29c09da70e1723824271fadde4bcd5f07a0 ARCHNAME : Linux/x86_64 FC : /users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/bin/intel64/ifort FCVERSION : 12.1.6 BLASLIB : -L/users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core id : kiku Nodes nprocs node148.cluster 7 Number of processes for MPI-2 version of Molpro: nprocs(total)= 8 nprocs(compute)= 7 nprocs(helper)= 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Using customized tuning parameters: mindgm=20; mindgv=20; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom H 1.8196422097 -1.6870555043 -1.8612096731 C 2.1123251393 -1.3029811526 -0.8834648872 H 2.2586927951 -2.144834706 -0.2057396179 H 3.0570068507 -0.7739902389 -0.9912246944 C 1.0487534597 -0.3655976676 -0.3444168865 H 0.8880138802 0.4566307719 -1.0463822124 C -0.2705892602 -1.071152403 -0.0718134977 H -0.1125547502 -1.8299748276 0.6986665197 H -0.5815239465 -1.5954126415 -0.977780139 C -1.3985710309 -0.1622675408 0.3935647699 H -1.0742888436 0.4534350272 1.2297971582 C -2.6703801442 -0.9170249752 0.7113719493 H -2.4847864396 -1.61469482 1.5269525831 H -3.011396927 -1.4854582132 -0.154263422 H -3.4616189003 -0.2339601338 1.0144766927 O 1.4319774354 0.1926361052 0.9104071557 O 2.4391906586 1.1672678723 0.6822304195 H 1.9156738329 1.9762527718 0.6524180557 O -1.7381096281 0.769099683 -0.6792083963 O -1.0699103908 1.8834605929 -0.6107578774 } basis=sto-3g rhf basis=vdz rhf basis=vdz-f12 rhf rccsd(t)-f12a,gem_beta=0.9 Variables initialized (766), CPU time= 0.01 sec Commands initialized (545), CPU time= 0.01 sec, 513 directives. Default parameters read. Elapsed time= 0.22 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2012.1 linked 19 Dec 2012 23:57:02 ********************************************************************************************************************************** LABEL * Linux-2.6.32-696.10.3.el6.x86_64/node148.cluster(x86_64) 64 bit mpp version DATE: 16-Nov-17 TIME: 13:20:03 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1950000000 words, buffer space 230000 words SETTING BASIS = STO-3G Recomputing integrals since basis changed Using spherical harmonics Library entry H S STO-3G selected for orbital group 1 Library entry C S STO-3G selected for orbital group 2 Library entry C P STO-3G selected for orbital group 2 Library entry O S STO-3G selected for orbital group 12 Library entry O P STO-3G selected for orbital group 12 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 H 1.00 3.438625434 -3.188072872 -3.517176555 2 C 6.00 3.991716014 -2.462277533 -1.669506684 3 H 1.00 4.268310798 -4.053150192 -0.388791532 4 H 1.00 5.776905730 -1.462629580 -1.873143207 5 C 6.00 1.981856818 -0.690879466 -0.650853591 6 H 1.00 1.678103034 0.862907102 -1.977375810 7 C 6.00 -0.511339596 -2.024184687 -0.135707843 8 H 1.00 -0.212697653 -3.458151252 1.320288379 9 H 1.00 -1.098920998 -3.014892959 -1.847736679 10 C 6.00 -2.642916224 -0.306641212 0.743729630 11 H 1.00 -2.030111700 0.856868020 2.323979826 12 C 6.00 -5.046287139 -1.732926059 1.344298162 13 H 1.00 -4.695565866 -3.051330996 2.885522198 14 H 1.00 -5.690715465 -2.807109203 -0.291515620 15 H 1.00 -6.541511693 -0.442120579 1.917083116 16 O 8.00 2.706045179 0.364029482 1.720420192 17 O 8.00 4.609402327 2.205816601 1.289228651 18 H 1.00 3.620098901 3.734576505 1.232891448 19 O 8.00 -3.284551183 1.453387769 -1.283517855 20 O 8.00 -2.021837624 3.559224700 -1.154165121 Bond lengths in Bohr (Angstrom) 1-2 2.060721238 2-3 2.060973505 2-4 2.056128932 2-5 2.866188972 5-6 2.065473374 ( 1.090486713) ( 1.090620207) ( 1.088056570) ( 1.516721880) ( 1.093001435) 5- 7 2.873866091 5-16 2.694479732 7- 8 2.065277734 7- 9 2.063443123 7-10 2.875236473 ( 1.520784437) ( 1.425857264) ( 1.092897907) ( 1.091927073) ( 1.521509612) 10-11 2.055838953 10-12 2.858524581 10-19 2.760277124 12-13 2.058292622 12-14 2.060350461 ( 1.087903119) ( 1.512666060) ( 1.460675745) ( 1.089201545) ( 1.090290506) 12-15 2.056686135 16-17 2.683444497 17-18 1.821812832 19-20 2.458805980 ( 1.088351429) ( 1.420017669) ( 0.964061830) ( 1.301144086) Bond angles 1-2-3 108.74273248 1-2-4 108.38887231 1-2-5 110.37269175 2-5-6 109.86450754 2- 5- 7 112.66373383 2- 5-16 111.48568335 3- 2- 4 108.68145116 3- 2- 5 110.50680357 4- 2- 5 110.09344263 5- 7- 8 108.84730788 5- 7- 9 108.72727766 5- 7-10 114.88800081 5-16-17 108.53816174 6- 5- 7 109.66662639 6- 5-16 108.07170924 7- 5-16 104.89526088 7-10-11 110.62200633 7-10-12 112.92453191 7-10-19 109.18279646 8- 7- 9 107.02214576 8- 7-10 107.83802891 9- 7-10 109.23685329 10-12-13 109.49076025 10-12-14 110.87336909 10-12-15 110.89192038 10-19-20 112.83516988 11-10-12 111.80880837 11-10-19 105.84030181 12-10-19 106.08197926 13-12-14 108.29119695 13-12-15 108.50267929 14-12-15 108.71956117 16-17-18 101.28824192 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 168 NUMBER OF SYMMETRY AOS: 168 NUMBER OF CONTRACTIONS: 56 ( 56A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 501.40551081 Eigenvalues of metric 1 0.201E+00 0.210E+00 0.226E+00 0.268E+00 0.284E+00 0.344E+00 0.355E+00 0.357E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 7.602 MB (compressed) written to integral file ( 65.9%) Node minimum: 0.786 MB, node maximum: 1.311 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 182742. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 182742 RECORD LENGTH: 524288 Memory used in sort: 0.74 MW SORT1 READ 1394829. AND WROTE 159687. INTEGRALS IN 1 RECORDS. CPU TIME: 0.03 SEC, REAL TIME: 0.06 SEC SORT2 READ 1090316. AND WROTE 1274406. INTEGRALS IN 21 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC Node minimum: 181374. Node maximum: 182742. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.45 0.34 REAL TIME * 1.43 SEC DISK USED * 33.51 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 37 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -488.60733177 1361.658827 -0.94906 -1.33926 -0.13099 0 start 2 0.000D+00 0.823D-02 -488.70130455 1360.034609 -0.41764 -0.68396 0.09807 1 diag,B 3 0.127D-01 0.276D-02 -488.71588364 1358.926563 -0.38812 -0.55891 0.03838 2 diag,B 4 0.408D-02 0.130D-02 -488.72366185 1358.463551 -0.34999 -0.43837 0.00927 3 diag,B 5 0.296D-02 0.839D-03 -488.72792467 1358.410827 -0.35075 -0.39178 -0.01162 4 diag,B 6 0.209D-02 0.569D-03 -488.73090993 1358.343427 -0.35781 -0.35946 -0.02358 5 diag,B 7 0.325D-02 0.128D-03 -488.73093150 1358.374723 -0.34659 -0.35429 -0.01583 6 fixocc 8 0.252D-03 0.684D-04 -488.73094805 1358.362286 -0.34862 -0.35411 -0.01793 7 diag,B 9 0.305D-03 0.168D-04 -488.73094893 1358.366673 -0.34758 -0.35392 -0.01765 8 diag,B 10 0.611D-04 0.373D-05 -488.73094898 1358.366268 -0.34750 -0.35387 -0.01764 9 orth 11 0.142D-04 0.166D-05 -488.73094900 1358.366409 -0.34741 -0.35380 -0.01757 9 diag,B 12 0.601D-05 0.103D-05 -488.73094902 1358.366430 -0.34742 -0.35378 -0.01758 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.730949018323 Nuclear energy 501.40551081 One-electron energy -1669.31967501 Two-electron energy 679.18321518 Virial quotient -1.00908535 !RHF STATE 1.1 Dipole moment -0.34741966 -0.35377752 -0.01758111 Dipole moment /Debye -0.88299485 -0.89915386 -0.04468379 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.343957 -20.333198 -20.310562 -20.309355 -11.116460 -11.110641 -11.064395 -11.057059 -11.044706 -1.457863 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.407105 -1.156686 -1.101180 -0.999065 -0.961799 -0.911897 -0.789958 -0.761357 -0.651437 -0.616166 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.611399 -0.600433 -0.575512 -0.547271 -0.531465 -0.523293 -0.509471 -0.504751 -0.491673 -0.488598 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.459663 -0.428785 -0.416206 -0.363452 -0.346894 -0.345371 -0.455088 0.466531 0.488263 HOMO 37.1 -0.455088 = -12.3836eV LUMO 38.1 0.466531 = 12.6950eV LUMO-HOMO 0.921619 = 25.0785eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 4 0.71 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.56 0.11 0.34 REAL TIME * 1.88 SEC DISK USED * 97.91 MB SF USED * 0.01 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ Recomputing integrals since basis changed Using spherical harmonics Library entry H S cc-pVDZ selected for orbital group 1 Library entry H P cc-pVDZ selected for orbital group 1 Library entry C S cc-pVDZ selected for orbital group 2 Library entry C P cc-pVDZ selected for orbital group 2 Library entry C D cc-pVDZ selected for orbital group 2 Library entry O S cc-pVDZ selected for orbital group 12 Library entry O P cc-pVDZ selected for orbital group 12 Library entry O D cc-pVDZ selected for orbital group 12 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 H 1.00 3.438625434 -3.188072872 -3.517176555 2 C 6.00 3.991716014 -2.462277533 -1.669506684 3 H 1.00 4.268310798 -4.053150192 -0.388791532 4 H 1.00 5.776905730 -1.462629580 -1.873143207 5 C 6.00 1.981856818 -0.690879466 -0.650853591 6 H 1.00 1.678103034 0.862907102 -1.977375810 7 C 6.00 -0.511339596 -2.024184687 -0.135707843 8 H 1.00 -0.212697653 -3.458151252 1.320288379 9 H 1.00 -1.098920998 -3.014892959 -1.847736679 10 C 6.00 -2.642916224 -0.306641212 0.743729630 11 H 1.00 -2.030111700 0.856868020 2.323979826 12 C 6.00 -5.046287139 -1.732926059 1.344298162 13 H 1.00 -4.695565866 -3.051330996 2.885522198 14 H 1.00 -5.690715465 -2.807109203 -0.291515620 15 H 1.00 -6.541511693 -0.442120579 1.917083116 16 O 8.00 2.706045179 0.364029482 1.720420192 17 O 8.00 4.609402327 2.205816601 1.289228651 18 H 1.00 3.620098901 3.734576505 1.232891448 19 O 8.00 -3.284551183 1.453387769 -1.283517855 20 O 8.00 -2.021837624 3.559224700 -1.154165121 Bond lengths in Bohr (Angstrom) 1-2 2.060721238 2-3 2.060973505 2-4 2.056128932 2-5 2.866188972 5-6 2.065473374 ( 1.090486713) ( 1.090620207) ( 1.088056570) ( 1.516721880) ( 1.093001435) 5- 7 2.873866091 5-16 2.694479732 7- 8 2.065277734 7- 9 2.063443123 7-10 2.875236473 ( 1.520784437) ( 1.425857264) ( 1.092897907) ( 1.091927073) ( 1.521509612) 10-11 2.055838953 10-12 2.858524581 10-19 2.760277124 12-13 2.058292622 12-14 2.060350461 ( 1.087903119) ( 1.512666060) ( 1.460675745) ( 1.089201545) ( 1.090290506) 12-15 2.056686135 16-17 2.683444497 17-18 1.821812832 19-20 2.458805980 ( 1.088351429) ( 1.420017669) ( 0.964061830) ( 1.301144086) Bond angles 1-2-3 108.74273248 1-2-4 108.38887231 1-2-5 110.37269175 2-5-6 109.86450754 2- 5- 7 112.66373383 2- 5-16 111.48568335 3- 2- 4 108.68145116 3- 2- 5 110.50680357 4- 2- 5 110.09344263 5- 7- 8 108.84730788 5- 7- 9 108.72727766 5- 7-10 114.88800081 5-16-17 108.53816174 6- 5- 7 109.66662639 6- 5-16 108.07170924 7- 5-16 104.89526088 7-10-11 110.62200633 7-10-12 112.92453191 7-10-19 109.18279646 8- 7- 9 107.02214576 8- 7-10 107.83802891 9- 7-10 109.23685329 10-12-13 109.49076025 10-12-14 110.87336909 10-12-15 110.89192038 10-19-20 112.83516988 11-10-12 111.80880837 11-10-19 105.84030181 12-10-19 106.08197926 13-12-14 108.29119695 13-12-15 108.50267929 14-12-15 108.71956117 16-17-18 101.28824192 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 320 NUMBER OF SYMMETRY AOS: 311 NUMBER OF CONTRACTIONS: 181 ( 181A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 501.40551081 Eigenvalues of metric 1 0.168E-02 0.284E-02 0.441E-02 0.478E-02 0.931E-02 0.104E-01 0.126E-01 0.131E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 451.674 MB (compressed) written to integral file ( 43.2%) Node minimum: 62.128 MB, node maximum: 67.109 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 19386367. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15991171 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 130914730. AND WROTE 16364648. INTEGRALS IN 48 RECORDS. CPU TIME: 1.72 SEC, REAL TIME: 2.14 SEC SORT2 READ 114291027. AND WROTE 135655156. INTEGRALS IN 1729 RECORDS. CPU TIME: 0.32 SEC, REAL TIME: 0.56 SEC Node minimum: 19372249. Node maximum: 19386367. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.09 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 5 0.79 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 4.24 3.67 0.11 0.34 REAL TIME * 6.49 SEC DISK USED * 1.87 GB SF USED * 0.01 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 181 Previous basis size: 56 Previous occupation: 37 Previous closed-shells: 36 Previous core-orbitals: 9 Present occupation: 37 Present closed-shells: 36 Present core-orbitals: 9 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999839 < 3.1| 3.1> = 0.999840 < 4.1| 4.1> = 0.999840 < 5.1| 5.1> = 0.999829 < 6.1| 6.1> = 0.999829 < 7.1| 7.1> = 0.999829 < 8.1| 8.1> = 0.999829 < 9.1| 9.1> = 0.999829 <10.1|10.1> = 0.999530 <11.1|11.1> = 0.999655 <12.1|12.1> = 0.999635 <13.1|13.1> = 0.999540 <14.1|14.1> = 0.999709 <15.1|15.1> = 0.999732 <16.1|16.1> = 0.999809 <17.1|17.1> = 0.999539 <18.1|18.1> = 0.999363 <19.1|19.1> = 0.998830 <20.1|20.1> = 0.997964 <21.1|21.1> = 0.998244 <22.1|22.1> = 0.998331 <23.1|23.1> = 0.997783 <24.1|24.1> = 0.998373 <25.1|25.1> = 0.998309 <26.1|26.1> = 0.999313 <27.1|27.1> = 0.998438 <28.1|28.1> = 0.998241 <29.1|29.1> = 0.998100 <30.1|30.1> = 0.997964 <31.1|31.1> = 0.997814 <32.1|32.1> = 0.997778 <33.1|33.1> = 0.997770 <34.1|34.1> = 0.995813 <35.1|35.1> = 0.996363 <36.1|36.1> = 0.995955 <37.1|37.1> = 0.995007 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -494.38001166 1365.524390 -0.31954 -0.38820 -0.01919 0 start 2 0.000D+00 0.126D-01 -494.93863679 1353.882822 -0.28040 -0.38724 -0.00055 1 diag,B 3 0.203D-01 0.277D-02 -494.98666453 1354.994899 -0.39885 -0.45090 -0.03091 2 diag,B 4 0.608D-02 0.973D-03 -494.99575415 1354.408753 -0.41066 -0.45963 -0.01238 3 diag,B 5 0.227D-02 0.377D-03 -494.99787628 1354.483439 -0.42484 -0.48151 -0.00674 4 diag,B 6 0.102D-02 0.140D-03 -494.99825240 1354.503709 -0.42974 -0.49742 -0.00097 5 diag,B 7 0.493D-03 0.450D-04 -494.99829046 1354.510583 -0.42863 -0.50120 0.00183 6 diag,B 8 0.107D-03 0.218D-04 -494.99830805 1354.511706 -0.42942 -0.50581 0.00266 7 orth 9 0.595D-04 0.139D-04 -494.99831549 1354.515021 -0.42938 -0.50797 0.00359 8 diag,B 10 0.334D-04 0.759D-05 -494.99831879 1354.512467 -0.42965 -0.50940 0.00391 9 diag,B 11 0.266D-04 0.310D-05 -494.99831925 1354.511695 -0.42977 -0.50979 0.00406 9 diag,B 12 0.113D-04 0.100D-05 -494.99831929 1354.511637 -0.42982 -0.50981 0.00404 9 diag,B 13 0.329D-05 0.411D-06 -494.99831929 1354.511512 -0.42984 -0.50987 0.00404 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.998319293274 Nuclear energy 501.40551081 One-electron energy -1673.65958629 Two-electron energy 677.25575618 Virial quotient -1.00022605 !RHF STATE 1.1 Dipole moment -0.42984481 -0.50986705 0.00404399 Dipole moment /Debye -1.09248497 -1.29586790 0.01027813 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.654169 -20.646192 -20.619211 -20.616854 -11.300755 -11.290962 -11.242282 -11.238379 -11.224068 -1.549167 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.486646 -1.231408 -1.179658 -1.058212 -1.014137 -0.951931 -0.841134 -0.813442 -0.720788 -0.704084 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.684334 -0.679784 -0.657393 -0.631418 -0.587970 -0.579957 -0.565185 -0.560271 -0.552003 -0.541346 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.521189 -0.497293 -0.477463 -0.472183 -0.462423 -0.443306 -0.554017 0.178641 0.190947 HOMO 37.1 -0.554017 = -15.0756eV LUMO 38.1 0.178641 = 4.8611eV LUMO-HOMO 0.732658 = 19.9366eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.09 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 6 1.75 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 6.79 2.56 3.67 0.11 0.34 REAL TIME * 9.34 SEC DISK USED * 1.92 GB SF USED * 0.13 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ-F12 Recomputing integrals since basis changed Using spherical harmonics Library entry H S cc-pVDZ-F12 selected for orbital group 1 Library entry H P cc-pVDZ-F12 selected for orbital group 1 Library entry C S cc-pVDZ-F12 selected for orbital group 2 Library entry C P cc-pVDZ-F12 selected for orbital group 2 Library entry C D cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 12 Library entry O P cc-pVDZ-F12 selected for orbital group 12 Library entry O D cc-pVDZ-F12 selected for orbital group 12 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 H 1.00 3.438625434 -3.188072872 -3.517176555 2 C 6.00 3.991716014 -2.462277533 -1.669506684 3 H 1.00 4.268310798 -4.053150192 -0.388791532 4 H 1.00 5.776905730 -1.462629580 -1.873143207 5 C 6.00 1.981856818 -0.690879466 -0.650853591 6 H 1.00 1.678103034 0.862907102 -1.977375810 7 C 6.00 -0.511339596 -2.024184687 -0.135707843 8 H 1.00 -0.212697653 -3.458151252 1.320288379 9 H 1.00 -1.098920998 -3.014892959 -1.847736679 10 C 6.00 -2.642916224 -0.306641212 0.743729630 11 H 1.00 -2.030111700 0.856868020 2.323979826 12 C 6.00 -5.046287139 -1.732926059 1.344298162 13 H 1.00 -4.695565866 -3.051330996 2.885522198 14 H 1.00 -5.690715465 -2.807109203 -0.291515620 15 H 1.00 -6.541511693 -0.442120579 1.917083116 16 O 8.00 2.706045179 0.364029482 1.720420192 17 O 8.00 4.609402327 2.205816601 1.289228651 18 H 1.00 3.620098901 3.734576505 1.232891448 19 O 8.00 -3.284551183 1.453387769 -1.283517855 20 O 8.00 -2.021837624 3.559224700 -1.154165121 Bond lengths in Bohr (Angstrom) 1-2 2.060721238 2-3 2.060973505 2-4 2.056128932 2-5 2.866188972 5-6 2.065473374 ( 1.090486713) ( 1.090620207) ( 1.088056570) ( 1.516721880) ( 1.093001435) 5- 7 2.873866091 5-16 2.694479732 7- 8 2.065277734 7- 9 2.063443123 7-10 2.875236473 ( 1.520784437) ( 1.425857264) ( 1.092897907) ( 1.091927073) ( 1.521509612) 10-11 2.055838953 10-12 2.858524581 10-19 2.760277124 12-13 2.058292622 12-14 2.060350461 ( 1.087903119) ( 1.512666060) ( 1.460675745) ( 1.089201545) ( 1.090290506) 12-15 2.056686135 16-17 2.683444497 17-18 1.821812832 19-20 2.458805980 ( 1.088351429) ( 1.420017669) ( 0.964061830) ( 1.301144086) Bond angles 1-2-3 108.74273248 1-2-4 108.38887231 1-2-5 110.37269175 2-5-6 109.86450754 2- 5- 7 112.66373383 2- 5-16 111.48568335 3- 2- 4 108.68145116 3- 2- 5 110.50680357 4- 2- 5 110.09344263 5- 7- 8 108.84730788 5- 7- 9 108.72727766 5- 7-10 114.88800081 5-16-17 108.53816174 6- 5- 7 109.66662639 6- 5-16 108.07170924 7- 5-16 104.89526088 7-10-11 110.62200633 7-10-12 112.92453191 7-10-19 109.18279646 8- 7- 9 107.02214576 8- 7-10 107.83802891 9- 7-10 109.23685329 10-12-13 109.49076025 10-12-14 110.87336909 10-12-15 110.89192038 10-19-20 112.83516988 11-10-12 111.80880837 11-10-19 105.84030181 12-10-19 106.08197926 13-12-14 108.29119695 13-12-15 108.50267929 14-12-15 108.71956117 16-17-18 101.28824192 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 490 NUMBER OF SYMMETRY AOS: 472 NUMBER OF CONTRACTIONS: 369 ( 369A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 501.40551081 Eigenvalues of metric 1 0.470E-04 0.664E-04 0.113E-03 0.149E-03 0.213E-03 0.301E-03 0.387E-03 0.456E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 8730.444 MB (compressed) written to integral file ( 43.1%) Node minimum: 1209.008 MB, node maximum: 1283.719 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 332889396. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31995432 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 2533374119. AND WROTE 283386134. INTEGRALS IN 815 RECORDS. CPU TIME: 30.35 SEC, REAL TIME: 39.89 SEC SORT2 READ 1986042727. AND WROTE 2330089245. INTEGRALS IN 34223 RECORDS. CPU TIME: 5.81 SEC, REAL TIME: 8.43 SEC Node minimum: 332840636. Node maximum: 332899149. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 12.89 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 7 2.21 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 54.51 47.72 2.56 3.67 0.11 0.34 REAL TIME * 71.25 SEC DISK USED * 32.50 GB SF USED * 0.13 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 369 Previous basis size: 181 Previous occupation: 37 Previous closed-shells: 36 Previous core-orbitals: 9 Present occupation: 37 Present closed-shells: 36 Present core-orbitals: 9 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999998 < 2.1| 2.1> = 0.999998 < 3.1| 3.1> = 0.999998 < 4.1| 4.1> = 0.999998 < 5.1| 5.1> = 0.999999 < 6.1| 6.1> = 0.999999 < 7.1| 7.1> = 0.999999 < 8.1| 8.1> = 0.999999 < 9.1| 9.1> = 0.999999 <10.1|10.1> = 0.999948 <11.1|11.1> = 0.999959 <12.1|12.1> = 0.999949 <13.1|13.1> = 0.999947 <14.1|14.1> = 0.999947 <15.1|15.1> = 0.999946 <16.1|16.1> = 0.999948 <17.1|17.1> = 0.999936 <18.1|18.1> = 0.999936 <19.1|19.1> = 0.999906 <20.1|20.1> = 0.999902 <21.1|21.1> = 0.999895 <22.1|22.1> = 0.999888 <23.1|23.1> = 0.999892 <24.1|24.1> = 0.999881 <25.1|25.1> = 0.999895 <26.1|26.1> = 0.999891 <27.1|27.1> = 0.999901 <28.1|28.1> = 0.999920 <29.1|29.1> = 0.999906 <30.1|30.1> = 0.999915 <31.1|31.1> = 0.999883 <32.1|32.1> = 0.999876 <33.1|33.1> = 0.999871 <34.1|34.1> = 0.999822 <35.1|35.1> = 0.999836 <36.1|36.1> = 0.999852 <37.1|37.1> = 0.999826 Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -495.08026936 1354.519843 -0.42945 -0.51366 0.00335 0 start 2 0.000D+00 0.299D-02 -495.13090999 1355.017427 -0.43099 -0.52908 0.00754 1 diag,B 3 0.793D-02 0.481D-03 -495.13439859 1354.647968 -0.44121 -0.53823 0.00609 2 diag,B 4 0.204D-02 0.111D-03 -495.13480659 1354.579606 -0.45001 -0.55462 0.00264 3 diag,B 5 0.546D-03 0.329D-04 -495.13484780 1354.510233 -0.45518 -0.56334 0.00231 4 diag,B 6 0.157D-03 0.119D-04 -495.13485233 1354.513398 -0.45649 -0.56651 0.00148 5 diag,B 7 0.568D-04 0.472D-05 -495.13485310 1354.513506 -0.45761 -0.56822 0.00148 6 diag,B 8 0.225D-04 0.205D-05 -495.13485329 1354.513550 -0.45790 -0.56879 0.00141 7 orth 9 0.918D-05 0.843D-06 -495.13485335 1354.513846 -0.45804 -0.56897 0.00136 8 diag,B 10 0.379D-05 0.573D-06 -495.13485344 1354.513737 -0.45803 -0.56897 0.00136 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.134853444661 Nuclear energy 501.40551081 One-electron energy -1673.79723262 Two-electron energy 677.25686836 Virial quotient -1.00100209 !RHF STATE 1.1 Dipole moment -0.45803295 -0.56897328 0.00136156 Dipole moment /Debye -1.16412739 -1.44609111 0.00346052 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.656986 -20.651215 -20.622363 -20.620017 -11.300663 -11.290900 -11.239371 -11.232416 -11.218410 -1.548609 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.488485 -1.233238 -1.180328 -1.058899 -1.014656 -0.952143 -0.842584 -0.815299 -0.724803 -0.708178 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.687762 -0.682795 -0.660600 -0.634992 -0.590754 -0.583495 -0.567864 -0.562782 -0.554638 -0.543418 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.523685 -0.500481 -0.480151 -0.476582 -0.465987 -0.446942 -0.558460 0.045004 0.051145 HOMO 37.1 -0.558460 = -15.1965eV LUMO 38.1 0.045004 = 1.2246eV LUMO-HOMO 0.603464 = 16.4211eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 12.89 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 8 6.07 700 1000 520 2100 1001 2101 1002 2102 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT RHF INT CPU TIMES * 96.45 41.93 47.72 2.56 3.67 0.11 0.34 REAL TIME * 117.30 SEC DISK USED * 32.65 GB SF USED * 0.55 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Density fitting integral evaluation by F.R. Manby, 2003,2007, G. Knizia, 2010 Basis set CC-PVDZ/JKFIT generated. Number of basis functions: 883 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 836 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 901 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.46D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 9 ( 9 ) Number of closed-shell orbitals: 27 ( 27 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 332 ( 332 ) Memory could be reduced to 1732.38 Mwords without degradation in triples Number of N-1 electron functions: 55 Number of N-2 electron functions: 1485 Number of singly external CSFs: 18315 Number of doubly external CSFs: 124129746 Total number of CSFs: 124148061 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 308.56 sec, npass= 1 Memory used: 821.42 MW Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=0.9 NGEM=6 Optimizing Gaussian exponents for each gem_beta Geminal optimization for beta= 0.9000 Weight function: m=0, omega= 1.3652 Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000 Convergence reached after 14 iterations. Final gradient= 1.49D-16, Step= 2.12D-07, Delta= 1.32D-09 Alpha: 0.16713 0.72638 2.57315 8.59263 32.33955 179.26007 Coeff: 0.29008 0.30523 0.17630 0.10448 0.06448 0.03994 WFN_F12=FIX,EG DECOUPLE_EXPL=F HYBRID=0 NOX=F SEMIINT_F12=T CORE_SINGLES=F AO(A)-basis ORBITAL loaded. Number of functions: 369 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 836 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 883 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for one-electron matrices 9.62 sec Construction of ABS: Pseudo-inverse stability 1.52E-10 Smallest eigenvalue of S 2.90E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.96E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.90E-05 (threshold= 2.90E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 4.49E-10 Smallest eigenvalue of S 2.30E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 2.30E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.30E-06 (threshold= 2.30E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.36 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 1.74 sec TOTAL ALPHA BETA Singles Contributions MO -0.004453449 -0.002214264 -0.002239186 Singles Contributions CABS -0.022194929 -0.011141317 -0.011053611 Pure DF-RHF relaxation -0.021897424 CPU time for singles 6.33 sec AO(A)-basis ORBITAL loaded. Number of functions: 369 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 836 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 901 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for transformed integrals 249.59 sec CPU time for F12 matrices 222.09 sec Diagonal F12 ansatz with fixed amplitudes: TS= 0.5000 TT= 0.2500 TN= 0.3750 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE VAR CPU MICRO DIIS 1 1.47343485 -1.99033057 -497.14708144 -2.0122E+00 4.71E-01 8.70 1 1 1 0 0 2 1.47348025 -1.98985959 -497.14661046 4.7098E-04 1.45E-04 55.16 0 0 0 1 1 3 1.47381236 -1.99026508 -497.14701595 -4.0549E-04 1.26E-06 113.02 0 0 0 2 2 4 1.47381999 -1.99026778 -497.14701865 -2.6997E-06 7.61E-09 178.93 0 0 0 3 3 5 1.47382086 -1.99026780 -497.14701867 -1.6035E-08 8.52E-11 244.47 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.47690329 -2.00032765 -497.15707852 -1.0060E-02 4.56E-04 297.74 1 1 1 1 1 7 1.47690086 -2.00032889 -497.15707976 -1.2432E-06 1.80E-08 356.89 1 1 1 2 2 8 1.47690124 -2.00032869 -497.15707956 2.0013E-07 4.90E-11 421.90 1 1 1 3 3 CPU time for iterative RMP2-F12 421.90 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.347652061 -0.303250303 -0.023472326 -0.020929433 RMP2-F12/3*C(FIX) -0.337591167 -0.296119635 -0.021959496 -0.019512036 RMP2-F12/3*C(DX) -0.342221884 -0.300616143 -0.022042612 -0.019563129 RMP2-F12/3*C(FIX,DX) -0.377758711 -0.334650503 -0.022930924 -0.020177284 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.648223184 -1.233085740 -0.210651711 -0.204485733 RMP2-F12/3C(FIX) -1.995875245 -1.536336043 -0.234124037 -0.225415165 RMP2-F12/3*C(FIX) -1.985814350 -1.529205375 -0.232611207 -0.223997769 RMP2-F12/3*C(DX) -1.990445068 -1.533701883 -0.232694324 -0.224048861 RMP2-F12/3*C(FIX,DX) -2.025981895 -1.567736243 -0.233582635 -0.224663017 Reference energy -495.134853444666 CABS relaxation correction to RHF -0.021897424328 New reference energy -495.156750868994 RMP2-F12 singles (MO) energy -0.004453449430 RMP2-F12 pair energy -1.995875245191 RMP2-F12 correlation energy -2.000328694622 RMP2-F12/3C(FIX) energy -497.157079563616 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.46873222 -1.64710631 -496.78195976 -1.64710631 -0.00527303 0.18D-04 0.19D-02 1 1 1364.60 2 1.47323234 -1.65275990 -496.78761334 -0.00565358 -0.00000642 0.59D-06 0.25D-05 2 2 1486.83 3 1.47333012 -1.65282638 -496.78767983 -0.00006649 -0.00000005 0.26D-07 0.10D-07 3 3 1606.14 4 1.47333096 -1.65282600 -496.78767944 0.00000039 0.00000000 0.73D-09 0.11D-09 4 4 1726.86 Norm of t1 vector: 0.03783266 S-energy: -0.00367726 T1 diagnostic: 0.00044829 Norm of t2 vector: 0.68694952 P-energy: -1.64914873 Alpha-Beta: -1.23469861 Alpha-Alpha: -0.21047964 Beta-Beta: -0.20397048 Spin contamination 0.00000000 Reference energy -495.156750868993 RHF-RMP2 correlation energy -1.652825996427 !RHF-RMP2 energy -496.809576865421 (NB above energy spin projected) Starting RCCSD calculation ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.46887751 -1.62481952 -496.75967297 -1.62481952 -0.04762253 0.10D-01 0.80D-02 1 1 5287.77 2 1.50816338 -1.66612035 -496.80097379 -0.04130083 -0.00480028 0.79D-03 0.13D-02 2 2 8812.76 3 1.53010917 -1.67639283 -496.81124628 -0.01027248 -0.00090511 0.67D-03 0.96D-04 3 3 12337.59 4 1.54350202 -1.68051776 -496.81537120 -0.00412492 -0.00029164 0.21D-03 0.32D-04 4 4 15872.53 5 1.55462863 -1.68202783 -496.81688128 -0.00151008 -0.00009262 0.81D-04 0.69D-05 5 5 19411.90 6 1.56334458 -1.68281548 -496.81766893 -0.00078765 -0.00001412 0.77D-05 0.24D-05 6 6 23042.47 7 1.56634043 -1.68306399 -496.81791743 -0.00024850 -0.00000234 0.12D-05 0.42D-06 6 2 26529.42 8 1.56680733 -1.68311424 -496.81796769 -0.00005026 -0.00000036 0.16D-06 0.73D-07 6 1 29996.47 9 1.56698353 -1.68312815 -496.81798159 -0.00001391 -0.00000007 0.41D-07 0.12D-07 6 3 33367.33 10 1.56695954 -1.68312131 -496.81797476 0.00000684 -0.00000002 0.10D-07 0.24D-08 6 5 36753.97 11 1.56699397 -1.68312078 -496.81797423 0.00000053 0.00000000 0.35D-08 0.51D-09 6 4 40163.62 Norm of t1 vector: 0.22929870 S-energy: -0.00436300 T1 diagnostic: 0.02136248 D1 diagnostic: 0.13309683 Norm of t2 vector: 0.71722805 P-energy: -1.67875779 Alpha-Beta: -1.30275600 Alpha-Alpha: -0.18931640 Beta-Beta: -0.18668539 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 14 1 1 0.07429245 15 1 1 -0.06806371 17 1 1 0.08224893 21 1 1 0.06475901 23 1 1 -0.06861962 Spin contamination 0.00000000 RESULTS ======= Reference energy -495.134853444665 CABS relaxation correction to RHF -0.021897424328 New reference energy -495.156750868993 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004362996589 RCCSD-F12a pair energy -2.015072792908 RCCSD-F12a correlation energy -2.019435789496 Triples (T) contribution -0.067501410786 Total correlation energy -2.086937200283 RHF-RCCSD-F12a energy -497.176186658489 RHF-RCCSD[T]-F12a energy -497.247753285416 RHF-RCCSD-T-F12a energy -497.242707933426 !RHF-RCCSD(T)-F12a energy -497.243688069276 Program statistics: Available memory in ccsd: 1949993348 Min. memory needed in ccsd: 340246679 Max. memory used in ccsd: 501122984 Max. memory used in cckext: 413057100 (11 integral passes) Max. memory used in cckint: 821420023 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 12.91 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 960(1) T V H0 H01 AOSYM SMH MOLCAS OPER ABASIS 2 9 7.71 700 1000 520 2100 1001 2101 1002 2102 7360 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF F12ABS PROGRAMS * TOTAL F12A RHF INT RHF INT RHF INT CPU TIMES * 85503.20 85406.75 41.93 47.72 2.56 3.67 0.11 0.34 REAL TIME * 93662.83 SEC DISK USED * 143.21 GB SF USED * 109.17 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -497.24368807 -495.13485344 -494.99831929 -488.73094902 ********************************************************************************************************************************** Variable memory released