Primary working directories : /scratch/8116426 Secondary working directories : /scratch/8116426 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/24-hp/ss/irc-15/avtz/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/24-hp/ss/irc-15/avtz/ 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 C -2.0084303679 -1.039979465 1.0773528107 H -2.3405734137 -2.0844993635 1.0828283134 H -1.5440494314 -0.8560087941 2.0493990697 H -2.8865163119 -0.4059062472 0.9781509532 C -1.0602090509 -0.7856284454 -0.0405885785 H -0.1569602253 1.3549532699 1.506471196 C 0.3664111557 -1.2266408915 -0.0349181534 H 0.5158043878 -1.9846145488 -0.8135522536 C 1.3930826733 -0.1181363416 -0.2970854752 H 1.1103272941 0.4385425896 -1.1936953191 C 2.7968300742 -0.6730153935 -0.4480155798 H 2.8320440005 -1.3600112106 -1.2920988695 H 3.5085104054 0.1312917677 -0.6220709308 H 3.0960065098 -1.2151384403 0.4496083983 O -1.4839031368 -0.1986056397 -1.1514045778 O -2.0101220262 1.1735993747 -0.8710297187 H -1.1799807839 1.6243078046 -0.6572179993 H 0.6011960838 -1.7055650545 0.918080879 O 1.4897388931 0.8045619573 0.7872856265 O 0.3660262703 1.677456072 0.7647202091 } 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= 0.17 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: 13:26:51 ********************************************************************************************************************************** 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 C S STO-3G selected for orbital group 1 Library entry C P STO-3G selected for orbital group 1 Library entry H S STO-3G selected for orbital group 2 Library entry O S STO-3G selected for orbital group 11 Library entry O P STO-3G selected for orbital group 11 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 C 6.00 -3.795383349 -1.965276371 2.035901759 2 H 1.00 -4.423042742 -3.939132918 2.046248960 3 H 1.00 -2.917830559 -1.617622187 3.872802976 4 H 1.00 -5.454725303 -0.767051642 1.848437417 5 C 6.00 -2.003504748 -1.484622603 -0.076701297 6 H 1.00 -0.296611839 2.560490601 2.846817985 7 C 6.00 0.692416736 -2.318015347 -0.065985747 8 H 1.00 0.974729030 -3.750377974 -1.537390953 9 C 6.00 2.632544731 -0.223245332 -0.561410186 10 H 1.00 2.098214502 0.828725391 -2.255757237 11 C 6.00 5.285242876 -1.271814776 -0.846626748 12 H 1.00 5.351787553 -2.570048724 -2.441712998 13 H 1.00 6.630123795 0.248105484 -1.175543694 14 H 1.00 5.850604405 -2.296278864 0.849636739 15 O 8.00 -2.804170534 -0.375310267 -2.175839319 16 O 8.00 -3.798580120 2.217781406 -1.646007621 17 H 1.00 -2.229840522 3.069496904 -1.241962027 18 H 1.00 1.136095950 -3.223050852 1.734921428 19 O 8.00 2.815198515 1.520401755 1.487754221 20 O 8.00 0.691689408 3.169932574 1.445111762 Bond lengths in Bohr (Angstrom) 1-2 2.071273291 1-3 2.065228416 1-4 2.055310463 1-5 2.811574050 5-7 2.821816957 ( 1.096070619) ( 1.092871809) ( 1.087623455) ( 1.487820909) ( 1.493241221) 5-15 2.505597731 6-20 1.820148128 7- 8 2.072775002 7- 9 2.897861872 7-18 2.063784670 ( 1.325905214) ( 0.963180906) ( 1.096865290) ( 1.533482457) ( 1.092107812) 9-10 2.064694439 9-11 2.866645046 9-19 2.696802243 11-12 2.057702535 11-13 2.055978755 ( 1.092589241) ( 1.516963224) ( 1.427086284) ( 1.088889284) ( 1.087977099) 11-14 2.060696519 15-16 2.827312590 16-17 1.830195634 19-20 2.689249195 ( 1.090473633) ( 1.496149385) ( 0.968497817) ( 1.423089383) Bond angles 1- 5- 7 123.74825506 1- 5-15 120.10155337 2- 1- 3 106.54328252 2- 1- 4 108.14217582 2-1-5 111.08771869 3-1-4 109.02871657 3-1-5 111.63760423 4-1-5 110.26351124 5- 7- 8 109.36093233 5- 7- 9 115.18188268 5- 7-18 109.76853115 5-15-16 111.18925150 6-20-19 102.19044144 7- 5-15 116.05488630 7- 9-10 109.59303740 7- 9-11 111.84725431 7- 9-19 112.50832757 8- 7- 9 106.67723553 8- 7-18 106.68614769 9- 7-18 108.79929097 9-11-12 109.74469670 9-11-13 110.53731617 9-11-14 110.72152625 9-19-20 109.33296280 10- 9-11 110.13289544 10- 9-19 108.15910250 11- 9-19 104.44361806 12-11-13 108.73837360 12-11-14 108.39464510 13-11-14 108.64765445 15-16-17 99.59699141 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 508.14509248 Eigenvalues of metric 1 0.204E+00 0.213E+00 0.223E+00 0.275E+00 0.297E+00 0.339E+00 0.347E+00 0.355E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 7.340 MB (compressed) written to integral file ( 71.3%) Node minimum: 1.049 MB, node maximum: 1.049 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 1402036. AND WROTE 163172. INTEGRALS IN 1 RECORDS. CPU TIME: 0.03 SEC, REAL TIME: 0.06 SEC SORT2 READ 1127279. AND WROTE 1274406. INTEGRALS IN 28 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 * 0.42 0.31 REAL TIME * 0.82 SEC DISK USED * 33.69 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 -488.51640470 1377.649097 0.90297 -1.51369 1.29345 0 start 2 0.000D+00 0.861D-02 -488.63066678 1373.926157 0.38872 -0.59470 0.61962 1 diag,B 3 0.152D-01 0.267D-02 -488.64586441 1372.614951 0.37825 -0.51093 0.55999 2 diag,B 4 0.435D-02 0.107D-02 -488.65065958 1372.217613 0.37174 -0.48509 0.52615 3 diag,B 5 0.264D-02 0.432D-03 -488.65187485 1372.221702 0.37424 -0.50155 0.53247 4 diag,B 6 0.135D-02 0.173D-03 -488.65208726 1372.226154 0.37771 -0.51474 0.54013 5 diag,B 7 0.610D-03 0.612D-04 -488.65211111 1372.220016 0.37942 -0.51802 0.54244 6 fixocc 8 0.203D-03 0.220D-04 -488.65211441 1372.222473 0.38031 -0.51906 0.54288 7 diag,B 9 0.911D-04 0.723D-05 -488.65211472 1372.222803 0.38044 -0.51888 0.54295 8 diag,B 10 0.244D-04 0.343D-05 -488.65211479 1372.222603 0.38047 -0.51877 0.54293 9 orth 11 0.149D-04 0.108D-05 -488.65211480 1372.222610 0.38043 -0.51874 0.54292 9 diag,B 12 0.443D-05 0.378D-06 -488.65211480 1372.222637 0.38043 -0.51876 0.54292 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.652114799209 Nuclear energy 508.14509248 One-electron energy -1682.90852558 Two-electron energy 686.11131830 Virial quotient -1.00869411 !RHF STATE 1.1 Dipole moment 0.38042646 -0.51875513 0.54292407 Dipole moment /Debye 0.96688428 -1.31845766 1.37988495 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.324802 -20.323392 -20.320812 -20.310433 -11.116405 -11.063657 -11.059861 -11.055068 -11.053622 -1.418745 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.391317 -1.180159 -1.162640 -1.014520 -0.965463 -0.916629 -0.778921 -0.714339 -0.657223 -0.610478 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.607355 -0.586583 -0.584669 -0.548371 -0.545886 -0.531921 -0.506976 -0.496441 -0.490865 -0.474687 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.471291 -0.440561 -0.395960 -0.378325 -0.356680 -0.348395 -0.278996 0.406604 0.448514 HOMO 37.1 -0.278996 = -7.5919eV LUMO 38.1 0.406604 = 11.0643eV LUMO-HOMO 0.685600 = 18.6561eV ********************************************************************************************************************************** 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 * 0.53 0.11 0.31 REAL TIME * 1.18 SEC DISK USED * 98.10 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 C S cc-pVDZ selected for orbital group 1 Library entry C P cc-pVDZ selected for orbital group 1 Library entry C D cc-pVDZ selected for orbital group 1 Library entry H S cc-pVDZ selected for orbital group 2 Library entry H P cc-pVDZ selected for orbital group 2 Library entry O S cc-pVDZ selected for orbital group 11 Library entry O P cc-pVDZ selected for orbital group 11 Library entry O D cc-pVDZ selected for orbital group 11 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 C 6.00 -3.795383349 -1.965276371 2.035901759 2 H 1.00 -4.423042742 -3.939132918 2.046248960 3 H 1.00 -2.917830559 -1.617622187 3.872802976 4 H 1.00 -5.454725303 -0.767051642 1.848437417 5 C 6.00 -2.003504748 -1.484622603 -0.076701297 6 H 1.00 -0.296611839 2.560490601 2.846817985 7 C 6.00 0.692416736 -2.318015347 -0.065985747 8 H 1.00 0.974729030 -3.750377974 -1.537390953 9 C 6.00 2.632544731 -0.223245332 -0.561410186 10 H 1.00 2.098214502 0.828725391 -2.255757237 11 C 6.00 5.285242876 -1.271814776 -0.846626748 12 H 1.00 5.351787553 -2.570048724 -2.441712998 13 H 1.00 6.630123795 0.248105484 -1.175543694 14 H 1.00 5.850604405 -2.296278864 0.849636739 15 O 8.00 -2.804170534 -0.375310267 -2.175839319 16 O 8.00 -3.798580120 2.217781406 -1.646007621 17 H 1.00 -2.229840522 3.069496904 -1.241962027 18 H 1.00 1.136095950 -3.223050852 1.734921428 19 O 8.00 2.815198515 1.520401755 1.487754221 20 O 8.00 0.691689408 3.169932574 1.445111762 Bond lengths in Bohr (Angstrom) 1-2 2.071273291 1-3 2.065228416 1-4 2.055310463 1-5 2.811574050 5-7 2.821816957 ( 1.096070619) ( 1.092871809) ( 1.087623455) ( 1.487820909) ( 1.493241221) 5-15 2.505597731 6-20 1.820148128 7- 8 2.072775002 7- 9 2.897861872 7-18 2.063784670 ( 1.325905214) ( 0.963180906) ( 1.096865290) ( 1.533482457) ( 1.092107812) 9-10 2.064694439 9-11 2.866645046 9-19 2.696802243 11-12 2.057702535 11-13 2.055978755 ( 1.092589241) ( 1.516963224) ( 1.427086284) ( 1.088889284) ( 1.087977099) 11-14 2.060696519 15-16 2.827312590 16-17 1.830195634 19-20 2.689249195 ( 1.090473633) ( 1.496149385) ( 0.968497817) ( 1.423089383) Bond angles 1- 5- 7 123.74825506 1- 5-15 120.10155337 2- 1- 3 106.54328252 2- 1- 4 108.14217582 2-1-5 111.08771869 3-1-4 109.02871657 3-1-5 111.63760423 4-1-5 110.26351124 5- 7- 8 109.36093233 5- 7- 9 115.18188268 5- 7-18 109.76853115 5-15-16 111.18925150 6-20-19 102.19044144 7- 5-15 116.05488630 7- 9-10 109.59303740 7- 9-11 111.84725431 7- 9-19 112.50832757 8- 7- 9 106.67723553 8- 7-18 106.68614769 9- 7-18 108.79929097 9-11-12 109.74469670 9-11-13 110.53731617 9-11-14 110.72152625 9-19-20 109.33296280 10- 9-11 110.13289544 10- 9-19 108.15910250 11- 9-19 104.44361806 12-11-13 108.73837360 12-11-14 108.39464510 13-11-14 108.64765445 15-16-17 99.59699141 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 508.14509248 Eigenvalues of metric 1 0.177E-02 0.298E-02 0.349E-02 0.495E-02 0.757E-02 0.110E-01 0.127E-01 0.139E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 468.713 MB (compressed) written to integral file ( 43.7%) Node minimum: 63.701 MB, node maximum: 68.944 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 133886353. AND WROTE 16943458. INTEGRALS IN 50 RECORDS. CPU TIME: 1.72 SEC, REAL TIME: 2.19 SEC SORT2 READ 117927671. AND WROTE 135655156. INTEGRALS IN 1799 RECORDS. CPU TIME: 0.32 SEC, REAL TIME: 0.53 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 3.71 0.11 0.31 REAL TIME * 5.81 SEC DISK USED * 1.94 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> = 0.999840 < 3.1| 3.1> = 0.999840 < 4.1| 4.1> = 0.999839 < 5.1| 5.1> = 0.999829 < 6.1| 6.1> = 0.999829 < 7.1| 7.1> = 0.999828 < 8.1| 8.1> = 0.999829 < 9.1| 9.1> = 0.999829 <10.1|10.1> = 0.999661 <11.1|11.1> = 0.999725 <12.1|12.1> = 0.999664 <13.1|13.1> = 0.999608 <14.1|14.1> = 0.999784 <15.1|15.1> = 0.999812 <16.1|16.1> = 0.999813 <17.1|17.1> = 0.999530 <18.1|18.1> = 0.998969 <19.1|19.1> = 0.998316 <20.1|20.1> = 0.998061 <21.1|21.1> = 0.998425 <22.1|22.1> = 0.998253 <23.1|23.1> = 0.998468 <24.1|24.1> = 0.998985 <25.1|25.1> = 0.998974 <26.1|26.1> = 0.998957 <27.1|27.1> = 0.998249 <28.1|28.1> = 0.998072 <29.1|29.1> = 0.998555 <30.1|30.1> = 0.997082 <31.1|31.1> = 0.998337 <32.1|32.1> = 0.997387 <33.1|33.1> = 0.996047 <34.1|34.1> = 0.996340 <35.1|35.1> = 0.996251 <36.1|36.1> = 0.996324 <37.1|37.1> = 0.998125 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 -494.29780141 1379.221822 0.35896 -0.54678 0.52678 0 start 2 0.000D+00 0.128D-01 -494.89312525 1367.278525 0.33829 -0.47081 0.41695 1 diag,B 3 0.210D-01 0.291D-02 -494.94878665 1368.674140 0.45563 -0.65769 0.58563 2 diag,B 4 0.652D-02 0.107D-02 -494.95938145 1368.022322 0.46546 -0.64714 0.61799 3 diag,B 5 0.247D-02 0.399D-03 -494.96165395 1368.088023 0.48837 -0.68239 0.64258 4 diag,B 6 0.110D-02 0.135D-03 -494.96194683 1368.129773 0.49276 -0.68361 0.64919 5 diag,B 7 0.448D-03 0.392D-04 -494.96196630 1368.122684 0.49420 -0.68574 0.64705 6 diag,B 8 0.951D-04 0.155D-04 -494.96197056 1368.127486 0.49442 -0.68563 0.64628 7 orth 9 0.454D-04 0.585D-05 -494.96197119 1368.129742 0.49452 -0.68567 0.64552 8 diag,B 10 0.151D-04 0.250D-05 -494.96197132 1368.129357 0.49458 -0.68558 0.64528 9 diag,B 11 0.720D-05 0.112D-05 -494.96197134 1368.129325 0.49456 -0.68556 0.64519 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.961971343887 Nuclear energy 508.14509248 One-electron energy -1687.17172634 Two-electron energy 684.06466251 Virial quotient -1.00038691 !RHF STATE 1.1 Dipole moment 0.49456071 -0.68555877 0.64519017 Dipole moment /Debye 1.25696562 -1.74240246 1.63980242 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.639085 -20.631365 -20.628997 -20.620833 -11.299227 -11.274360 -11.245303 -11.237045 -11.235556 -1.501213 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.471551 -1.259138 -1.243762 -1.067555 -1.013120 -0.958469 -0.830765 -0.787755 -0.746483 -0.697003 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.679589 -0.664149 -0.658975 -0.620111 -0.598044 -0.594326 -0.563555 -0.558114 -0.553084 -0.543978 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.523925 -0.517872 -0.500022 -0.487315 -0.458293 -0.448713 -0.325085 0.156668 0.173263 HOMO 37.1 -0.325085 = -8.8460eV LUMO 38.1 0.156668 = 4.2631eV LUMO-HOMO 0.481752 = 13.1091eV ********************************************************************************************************************************** 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 * 6.43 2.19 3.71 0.11 0.31 REAL TIME * 8.25 SEC DISK USED * 1.99 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 C S cc-pVDZ-F12 selected for orbital group 1 Library entry C P cc-pVDZ-F12 selected for orbital group 1 Library entry C D cc-pVDZ-F12 selected for orbital group 1 Library entry H S cc-pVDZ-F12 selected for orbital group 2 Library entry H P cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 11 Library entry O P cc-pVDZ-F12 selected for orbital group 11 Library entry O D cc-pVDZ-F12 selected for orbital group 11 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 C 6.00 -3.795383349 -1.965276371 2.035901759 2 H 1.00 -4.423042742 -3.939132918 2.046248960 3 H 1.00 -2.917830559 -1.617622187 3.872802976 4 H 1.00 -5.454725303 -0.767051642 1.848437417 5 C 6.00 -2.003504748 -1.484622603 -0.076701297 6 H 1.00 -0.296611839 2.560490601 2.846817985 7 C 6.00 0.692416736 -2.318015347 -0.065985747 8 H 1.00 0.974729030 -3.750377974 -1.537390953 9 C 6.00 2.632544731 -0.223245332 -0.561410186 10 H 1.00 2.098214502 0.828725391 -2.255757237 11 C 6.00 5.285242876 -1.271814776 -0.846626748 12 H 1.00 5.351787553 -2.570048724 -2.441712998 13 H 1.00 6.630123795 0.248105484 -1.175543694 14 H 1.00 5.850604405 -2.296278864 0.849636739 15 O 8.00 -2.804170534 -0.375310267 -2.175839319 16 O 8.00 -3.798580120 2.217781406 -1.646007621 17 H 1.00 -2.229840522 3.069496904 -1.241962027 18 H 1.00 1.136095950 -3.223050852 1.734921428 19 O 8.00 2.815198515 1.520401755 1.487754221 20 O 8.00 0.691689408 3.169932574 1.445111762 Bond lengths in Bohr (Angstrom) 1-2 2.071273291 1-3 2.065228416 1-4 2.055310463 1-5 2.811574050 5-7 2.821816957 ( 1.096070619) ( 1.092871809) ( 1.087623455) ( 1.487820909) ( 1.493241221) 5-15 2.505597731 6-20 1.820148128 7- 8 2.072775002 7- 9 2.897861872 7-18 2.063784670 ( 1.325905214) ( 0.963180906) ( 1.096865290) ( 1.533482457) ( 1.092107812) 9-10 2.064694439 9-11 2.866645046 9-19 2.696802243 11-12 2.057702535 11-13 2.055978755 ( 1.092589241) ( 1.516963224) ( 1.427086284) ( 1.088889284) ( 1.087977099) 11-14 2.060696519 15-16 2.827312590 16-17 1.830195634 19-20 2.689249195 ( 1.090473633) ( 1.496149385) ( 0.968497817) ( 1.423089383) Bond angles 1- 5- 7 123.74825506 1- 5-15 120.10155337 2- 1- 3 106.54328252 2- 1- 4 108.14217582 2-1-5 111.08771869 3-1-4 109.02871657 3-1-5 111.63760423 4-1-5 110.26351124 5- 7- 8 109.36093233 5- 7- 9 115.18188268 5- 7-18 109.76853115 5-15-16 111.18925150 6-20-19 102.19044144 7- 5-15 116.05488630 7- 9-10 109.59303740 7- 9-11 111.84725431 7- 9-19 112.50832757 8- 7- 9 106.67723553 8- 7-18 106.68614769 9- 7-18 108.79929097 9-11-12 109.74469670 9-11-13 110.53731617 9-11-14 110.72152625 9-19-20 109.33296280 10- 9-11 110.13289544 10- 9-19 108.15910250 11- 9-19 104.44361806 12-11-13 108.73837360 12-11-14 108.39464510 13-11-14 108.64765445 15-16-17 99.59699141 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 508.14509248 Eigenvalues of metric 1 0.407E-04 0.707E-04 0.115E-03 0.183E-03 0.228E-03 0.307E-03 0.380E-03 0.460E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 8938.848 MB (compressed) written to integral file ( 44.1%) Node minimum: 1233.388 MB, node maximum: 1315.963 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 2532233007. AND WROTE 291908776. INTEGRALS IN 841 RECORDS. CPU TIME: 30.20 SEC, REAL TIME: 38.71 SEC SORT2 READ 2031567328. AND WROTE 2330089245. INTEGRALS IN 33040 RECORDS. CPU TIME: 5.28 SEC, REAL TIME: 8.32 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 * 53.42 46.99 2.19 3.71 0.11 0.31 REAL TIME * 67.78 SEC DISK USED * 33.29 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> = 0.999960 <11.1|11.1> = 0.999959 <12.1|12.1> = 0.999946 <13.1|13.1> = 0.999949 <14.1|14.1> = 0.999943 <15.1|15.1> = 0.999944 <16.1|16.1> = 0.999949 <17.1|17.1> = 0.999938 <18.1|18.1> = 0.999914 <19.1|19.1> = 0.999901 <20.1|20.1> = 0.999902 <21.1|21.1> = 0.999905 <22.1|22.1> = 0.999908 <23.1|23.1> = 0.999899 <24.1|24.1> = 0.999885 <25.1|25.1> = 0.999895 <26.1|26.1> = 0.999900 <27.1|27.1> = 0.999903 <28.1|28.1> = 0.999909 <29.1|29.1> = 0.999915 <30.1|30.1> = 0.999908 <31.1|31.1> = 0.999899 <32.1|32.1> = 0.999867 <33.1|33.1> = 0.999836 <34.1|34.1> = 0.999855 <35.1|35.1> = 0.999844 <36.1|36.1> = 0.999842 <37.1|37.1> = 0.999848 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 -495.04379862 1368.141748 0.49238 -0.68893 0.64250 0 start 2 0.000D+00 0.303D-02 -495.09508699 1368.697439 0.48863 -0.68998 0.61518 1 diag,B 3 0.862D-02 0.478D-03 -495.09849887 1368.282507 0.49465 -0.70391 0.61444 2 diag,B 4 0.235D-02 0.109D-03 -495.09888426 1368.244926 0.50057 -0.72784 0.61678 3 diag,B 5 0.620D-03 0.337D-04 -495.09892773 1368.168763 0.50401 -0.73680 0.61873 4 diag,B 6 0.163D-03 0.117D-04 -495.09893302 1368.171353 0.50555 -0.74158 0.62008 5 diag,B 7 0.700D-04 0.416D-05 -495.09893367 1368.171063 0.50625 -0.74314 0.62019 6 diag,B 8 0.255D-04 0.197D-05 -495.09893382 1368.171245 0.50648 -0.74362 0.62040 7 orth 9 0.911D-05 0.771D-06 -495.09893385 1368.171551 0.50659 -0.74388 0.62040 8 diag,B 10 0.409D-05 0.383D-06 -495.09893386 1368.171496 0.50660 -0.74390 0.62041 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.098933857504 Nuclear energy 508.14509248 One-electron energy -1687.32977426 Two-electron energy 684.08574792 Virial quotient -1.00105863 !RHF STATE 1.1 Dipole moment 0.50660498 -0.74389710 0.62041093 Dipole moment /Debye 1.28757710 -1.89067399 1.57682401 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.638726 -20.633574 -20.631987 -20.622126 -11.298818 -11.276187 -11.242266 -11.231190 -11.229329 -1.501402 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.473274 -1.260921 -1.244562 -1.067597 -1.013364 -0.958482 -0.831993 -0.790720 -0.749554 -0.701135 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.682440 -0.666890 -0.661627 -0.624497 -0.601008 -0.596953 -0.566409 -0.560248 -0.555835 -0.546075 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.526270 -0.521075 -0.503500 -0.491059 -0.461796 -0.452289 -0.327893 0.044944 0.047486 HOMO 37.1 -0.327893 = -8.9224eV LUMO 38.1 0.044944 = 1.2230eV LUMO-HOMO 0.372837 = 10.1454eV ********************************************************************************************************************************** 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 * 97.90 44.48 46.99 2.19 3.71 0.11 0.31 REAL TIME * 116.94 SEC DISK USED * 33.44 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: 348.12 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 9.60 sec Construction of ABS: Pseudo-inverse stability 1.43E-10 Smallest eigenvalue of S 2.89E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.93E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.89E-05 (threshold= 2.89E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 5.26E-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 1.37 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 1.81 sec TOTAL ALPHA BETA Singles Contributions MO -0.003471808 -0.001759085 -0.001712723 Singles Contributions CABS -0.022054658 -0.011043515 -0.011011144 Pure DF-RHF relaxation -0.021958511 CPU time for singles 5.67 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 205.93 sec CPU time for F12 matrices 180.62 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 1.48638362 -2.01476249 -497.13565486 -2.0367E+00 4.84E-01 8.01 1 1 1 0 0 2 1.48601255 -2.01410988 -497.13500225 6.5261E-04 1.53E-04 40.86 0 0 0 1 1 3 1.48632528 -2.01444378 -497.13533615 -3.3390E-04 8.93E-07 80.76 0 0 0 2 2 4 1.48632949 -2.01444542 -497.13533779 -1.6381E-06 5.14E-09 125.04 0 0 0 3 3 5 1.48633012 -2.01444543 -497.13533779 -9.2582E-09 3.89E-11 172.94 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.48942429 -2.02454376 -497.14543613 -1.0098E-02 4.55E-04 221.19 1 1 1 1 1 7 1.48942047 -2.02454325 -497.14543562 5.0439E-07 1.68E-08 272.46 1 1 1 2 2 8 1.48942080 -2.02454344 -497.14543581 -1.8666E-07 3.46E-11 332.26 1 1 1 3 3 CPU time for iterative RMP2-F12 332.27 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.349507892 -0.304738454 -0.023510104 -0.021259334 RMP2-F12/3*C(FIX) -0.339409878 -0.297597677 -0.021960979 -0.019851222 RMP2-F12/3*C(DX) -0.344038846 -0.302102079 -0.022030921 -0.019905846 RMP2-F12/3*C(FIX,DX) -0.379539964 -0.336212279 -0.022678274 -0.020649410 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.671563740 -1.247986728 -0.218502947 -0.205074065 RMP2-F12/3C(FIX) -2.021071632 -1.552725182 -0.242013051 -0.226333399 RMP2-F12/3*C(FIX) -2.010973618 -1.545584405 -0.240463927 -0.224925287 RMP2-F12/3*C(DX) -2.015602587 -1.550088807 -0.240533868 -0.224979912 RMP2-F12/3*C(FIX,DX) -2.051103704 -1.584199007 -0.241181222 -0.225723475 Reference energy -495.098933857501 CABS relaxation correction to RHF -0.021958510664 New reference energy -495.120892368166 RMP2-F12 singles (MO) energy -0.003471808318 RMP2-F12 pair energy -2.021071632338 RMP2-F12 correlation energy -2.024543440656 RMP2-F12/3C(FIX) energy -497.145435808822 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.48106485 -1.66935133 -496.76828518 -1.66935133 -0.00541995 0.19D-04 0.20D-02 1 1 1169.27 2 1.48580374 -1.67515949 -496.77409335 -0.00580817 -0.00000694 0.46D-06 0.31D-05 2 2 1246.15 3 1.48592072 -1.67523767 -496.77417152 -0.00007817 -0.00000003 0.11D-07 0.11D-07 3 3 1323.20 4 1.48592208 -1.67523761 -496.77417147 0.00000006 0.00000000 0.21D-09 0.47D-10 4 4 1395.88 Norm of t1 vector: 0.04060968 S-energy: -0.00287475 T1 diagnostic: 0.00033155 Norm of t2 vector: 0.69589722 P-energy: -1.67236286 Alpha-Beta: -1.24957194 Alpha-Alpha: -0.21818574 Beta-Beta: -0.20460518 Spin contamination 0.00000000 Reference energy -495.120892368166 RHF-RMP2 correlation energy -1.675237607602 !RHF-RMP2 energy -496.796129975768 (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 1.47614304 -1.64096947 -496.73990333 -1.64096947 -0.04705253 0.86D-02 0.82D-02 1 1 3340.53 2 1.51484509 -1.68226178 -496.78119564 -0.04129231 -0.00424428 0.50D-03 0.13D-02 2 2 5156.94 3 1.53330921 -1.69184995 -496.79078381 -0.00958817 -0.00055592 0.32D-03 0.98D-04 3 3 7095.11 4 1.54261097 -1.69524771 -496.79418157 -0.00339776 -0.00013049 0.88D-04 0.24D-04 4 4 8919.03 5 1.54744982 -1.69583537 -496.79476923 -0.00058766 -0.00005005 0.48D-04 0.57D-05 5 5 10799.37 6 1.55154760 -1.69620142 -496.79513528 -0.00036605 -0.00001486 0.12D-04 0.25D-05 6 6 12582.00 7 1.55425066 -1.69638676 -496.79532062 -0.00018534 -0.00000373 0.24D-05 0.72D-06 6 2 14436.36 8 1.55522818 -1.69646217 -496.79539602 -0.00007541 -0.00000080 0.57D-06 0.14D-06 6 1 16302.63 9 1.55561491 -1.69648894 -496.79542279 -0.00002677 -0.00000020 0.14D-06 0.35D-07 6 3 17913.46 10 1.55557230 -1.69647192 -496.79540577 0.00001702 -0.00000005 0.33D-07 0.89D-08 6 5 19669.85 11 1.55564622 -1.69647185 -496.79540571 0.00000007 -0.00000001 0.81D-08 0.19D-08 6 4 21548.64 12 1.55565669 -1.69647058 -496.79540444 0.00000127 0.00000000 0.27D-08 0.58D-09 6 6 23299.17 Norm of t1 vector: 0.18529856 S-energy: -0.00368798 T1 diagnostic: 0.01677043 D1 diagnostic: 0.07371765 Norm of t2 vector: 0.72202571 P-energy: -1.69278260 Alpha-Beta: -1.31303195 Alpha-Alpha: -0.19655189 Beta-Beta: -0.18319876 Spin contamination 0.00000000 RESULTS ======= Reference energy -495.098933857502 CABS relaxation correction to RHF -0.021958510664 New reference energy -495.120892368166 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.003687984016 RCCSD-F12a pair energy -2.030912448591 RCCSD-F12a correlation energy -2.034600432607 Triples (T) contribution -0.069852448872 Total correlation energy -2.104452881478 RHF-RCCSD-F12a energy -497.155492800773 RHF-RCCSD[T]-F12a energy -497.228357819504 RHF-RCCSD-T-F12a energy -497.224251501096 !RHF-RCCSD(T)-F12a energy -497.225345249644 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 (12 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 * 53446.87 53348.96 44.48 46.99 2.19 3.71 0.11 0.31 REAL TIME * 63323.99 SEC DISK USED * 143.99 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 -497.22534525 -495.09893386 -494.96197134 -488.65211480 ********************************************************************************************************************************** Variable memory released