Primary working directories : /scratch/8072728 Secondary working directories : /scratch/8072728 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/24-hp/ss/ts-17ooh/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/24-hp/ss/ts-17ooh/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 node230.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 -1.9916497254 -1.4993915728 -0.5349786804 H -1.427135077 -1.536633815 -1.4656589827 H -1.9821204797 -2.4889001578 -0.079570189 H -3.0212134896 -1.2397281878 -0.773643797 C -1.4008087334 -0.488069861 0.4256000449 H -2.02417758 -0.4092232236 1.3198175679 C 0.0296239092 -0.7815713514 0.8690265907 H 0.0475320283 -1.7736568217 1.3234223667 H 0.3181197618 -0.075530844 1.6465905435 C 1.0685118504 -0.7423324835 -0.2453557227 H 0.8234117038 -1.4637397231 -1.0258116844 C 2.4754969603 -0.9886019296 0.265971848 H 2.5346411952 -1.9719060553 0.7321243966 H 3.1902419404 -0.9493899811 -0.5539909012 H 2.7462331717 -0.2355705073 1.0040913358 O -1.4943020378 0.772427033 -0.2617886125 O -1.0318967217 1.7872784634 0.5043486204 H 0.1171971642 1.8235336423 0.2152235603 O 1.0005590823 0.4990888644 -0.9740804908 O 1.209396077 1.5599935118 -0.1571658143 } 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= 0.15 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/node230.cluster(x86_64) 64 bit mpp version DATE: 08-Nov-17 TIME: 10:00:43 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1820000000 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 -3.763672531 -2.833439436 -1.010963192 2 H 1.00 -2.696894448 -2.903817075 -2.769694079 3 H 1.00 -3.745664866 -4.703339667 -0.150365865 4 H 1.00 -5.709266080 -2.342746752 -1.461974900 5 C 6.00 -2.647144869 -0.922318370 0.804267526 6 H 1.00 -3.825141268 -0.773319819 2.494093747 7 C 6.00 0.055981075 -1.476955806 1.642222257 8 H 1.00 0.089822516 -3.351725644 2.500905829 9 H 1.00 0.601159227 -0.142732610 3.111605178 10 C 6.00 2.019194765 -1.402805092 -0.463655121 11 H 1.00 1.556022614 -2.766067204 -1.938503146 12 C 6.00 4.678011294 -1.868186900 0.502613951 13 H 1.00 4.789777700 -3.726362401 1.383514604 14 H 1.00 6.028683560 -1.794087056 -1.046891083 15 H 1.00 5.189628588 -0.445163743 1.897457636 16 O 8.00 -2.823821609 1.459675549 -0.494708782 17 O 8.00 -1.950002200 3.377466816 0.953080767 18 H 1.00 0.221470544 3.445979175 0.406713586 19 O 8.00 1.890782644 0.943141269 -1.840745358 20 O 8.00 2.285427370 2.947960504 -0.297000346 Bond lengths in Bohr (Angstrom) 1-2 2.058179493 1-3 2.058513761 1-4 2.056580932 1-5 2.862530403 5-6 2.065281758 ( 1.089141679) ( 1.089318567) ( 1.088295758) ( 1.514785850) ( 1.092900036) 5- 7 2.883865580 5-16 2.718905874 7- 8 2.062339609 7- 9 2.058265513 7-10 2.880004488 ( 1.526075939) ( 1.438783022) ( 1.091343119) ( 1.089187200) ( 1.524032737) 10-11 2.061113468 10-12 2.866977761 10-19 2.723294241 12-13 2.059440187 12-14 2.056884102 ( 1.090694272) ( 1.517139290) ( 1.441105246) ( 1.089808810) ( 1.088456188) 12-15 2.057264218 16-17 2.556868844 17-18 2.240201981 18-20 2.236773050 19-20 2.560896969 ( 1.088657337) ( 1.353036719) ( 1.185463832) ( 1.183649320) ( 1.355168311) Bond angles 1- 5- 6 110.15388521 1- 5- 7 114.92679797 1- 5-16 104.86816534 2- 1- 3 108.76253921 2-1-4 108.12573488 2-1-5 111.25599823 3-1-4 108.46307129 3-1-5 109.75127100 4- 1- 5 110.41218780 5- 7- 8 108.13123851 5- 7- 9 109.33167714 5- 7-10 114.93137616 5-16-17 111.36953034 6- 5- 7 108.10534048 6- 5-16 106.89599082 7- 5-16 111.60594379 7-10-11 110.67135882 7-10-12 112.43009323 7-10-19 111.08704548 8- 7- 9 106.71940119 8- 7-10 108.46149081 9- 7-10 108.95091871 10-12-13 109.93496830 10-12-14 110.44066759 10-12-15 110.29554530 10-19-20 111.24096174 11-10-12 110.01133467 11-10-19 101.38135867 12-10-19 110.73158716 13-12-14 108.60812897 13-12-15 108.69927573 14-12-15 108.81658562 16-17-18 102.48051017 17-18-20 164.65520813 18-20-19 102.81231552 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 527.88742377 Eigenvalues of metric 1 0.200E+00 0.212E+00 0.225E+00 0.264E+00 0.287E+00 0.348E+00 0.352E+00 0.353E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 8.126 MB (compressed) written to integral file ( 68.8%) Node minimum: 0.786 MB, node maximum: 1.573 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 1406390. AND WROTE 170084. INTEGRALS IN 1 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.08 SEC SORT2 READ 1170295. AND WROTE 1274406. INTEGRALS IN 42 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 0.35 REAL TIME * 1.88 SEC DISK USED * 33.97 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 -488.57926595 1414.058431 -0.20101 -2.85668 0.59703 0 start 2 0.000D+00 0.698D-02 -488.65044348 1412.593383 0.01899 -1.78193 0.70211 1 diag,B 3 0.107D-01 0.243D-02 -488.66412888 1411.473457 0.02190 -1.42897 0.59360 2 diag,B 4 0.440D-02 0.108D-02 -488.67055967 1411.047784 0.03072 -1.24965 0.58546 3 diag,B 5 0.301D-02 0.724D-03 -488.67411690 1410.945701 0.02819 -1.21183 0.58227 4 diag,B 6 0.211D-02 0.526D-03 -488.67745750 1410.800662 0.02182 -1.19328 0.57584 5 diag,B 7 0.374D-02 0.139D-03 -488.67757049 1410.827538 0.02741 -1.18579 0.58667 6 fixocc 8 0.475D-03 0.702D-04 -488.67759434 1410.803593 0.02464 -1.18801 0.58176 7 diag,B 9 0.396D-03 0.251D-04 -488.67759748 1410.812027 0.02423 -1.18746 0.58366 8 diag,B 10 0.972D-04 0.153D-04 -488.67760044 1410.809688 0.02147 -1.18758 0.58381 9 orth 11 0.790D-04 0.127D-04 -488.67760373 1410.811204 0.01732 -1.18691 0.58530 9 diag,B 12 0.972D-04 0.101D-04 -488.67760706 1410.811171 0.01073 -1.18624 0.58692 9 diag,B 13 0.130D-03 0.832D-05 -488.67760860 1410.811881 0.00665 -1.18585 0.58805 9 diag,B 14 0.702D-04 0.793D-05 -488.67760951 1410.812237 0.00411 -1.18560 0.58874 9 diag,B 15 0.408D-04 0.777D-05 -488.67761299 1410.813309 -0.00612 -1.18451 0.59144 9 diag,B 16 0.161D-03 0.735D-05 -488.67761895 1410.815530 -0.02608 -1.18237 0.59675 9 diag,B 17 0.314D-03 0.633D-05 -488.67762583 1410.819335 -0.05849 -1.17889 0.60537 9 diag,B 18 0.511D-03 0.457D-05 -488.67762710 1410.820763 -0.06779 -1.17770 0.60789 9 diag,B 19 0.147D-03 0.305D-05 -488.67762838 1410.823070 -0.08853 -1.17532 0.61340 9 diag,B 20 0.330D-03 0.288D-05 -488.67762827 1410.823029 -0.08195 -1.17582 0.61170 9 orth 21 0.108D-03 0.249D-05 -488.67762841 1410.823592 -0.08541 -1.17542 0.61263 9 diag,B 22 0.555D-04 0.203D-05 -488.67762849 1410.823810 -0.08856 -1.17513 0.61346 9 diag,B 23 0.510D-04 0.775D-06 -488.67762850 1410.823921 -0.09025 -1.17495 0.61391 9 diag,B 24 0.276D-04 0.313D-06 -488.67762850 1410.823862 -0.08963 -1.17502 0.61374 9 diag,B 25 0.104D-04 0.303D-06 -488.67762850 1410.823900 -0.09022 -1.17497 0.61390 9 diag,B 26 0.960D-05 0.942D-07 -488.67762850 1410.823891 -0.09023 -1.17497 0.61390 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.677628500876 Nuclear energy 527.88742377 One-electron energy -1721.97699785 Two-electron energy 705.41194558 Virial quotient -1.00914381 !RHF STATE 1.1 Dipole moment -0.09022990 -1.17496817 0.61389591 Dipole moment /Debye -0.22932650 -2.98627559 1.56026557 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.346105 -20.340518 -20.325129 -20.309140 -11.123455 -11.115114 -11.068609 -11.059743 -11.051497 -1.455116 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.419269 -1.155255 -1.093738 -1.024408 -0.962897 -0.918494 -0.803028 -0.745679 -0.668649 -0.649157 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.602735 -0.592755 -0.585840 -0.570896 -0.533230 -0.521551 -0.513831 -0.508075 -0.496218 -0.493762 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.454340 -0.438914 -0.398359 -0.367110 -0.348577 -0.342582 -0.345550 0.471026 0.509884 HOMO 37.1 -0.345550 = -9.4029eV LUMO 38.1 0.471026 = 12.8173eV LUMO-HOMO 0.816576 = 22.2202eV ********************************************************************************************************************************** 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 * 0.63 0.17 0.35 REAL TIME * 2.45 SEC DISK USED * 98.37 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 -3.763672531 -2.833439436 -1.010963192 2 H 1.00 -2.696894448 -2.903817075 -2.769694079 3 H 1.00 -3.745664866 -4.703339667 -0.150365865 4 H 1.00 -5.709266080 -2.342746752 -1.461974900 5 C 6.00 -2.647144869 -0.922318370 0.804267526 6 H 1.00 -3.825141268 -0.773319819 2.494093747 7 C 6.00 0.055981075 -1.476955806 1.642222257 8 H 1.00 0.089822516 -3.351725644 2.500905829 9 H 1.00 0.601159227 -0.142732610 3.111605178 10 C 6.00 2.019194765 -1.402805092 -0.463655121 11 H 1.00 1.556022614 -2.766067204 -1.938503146 12 C 6.00 4.678011294 -1.868186900 0.502613951 13 H 1.00 4.789777700 -3.726362401 1.383514604 14 H 1.00 6.028683560 -1.794087056 -1.046891083 15 H 1.00 5.189628588 -0.445163743 1.897457636 16 O 8.00 -2.823821609 1.459675549 -0.494708782 17 O 8.00 -1.950002200 3.377466816 0.953080767 18 H 1.00 0.221470544 3.445979175 0.406713586 19 O 8.00 1.890782644 0.943141269 -1.840745358 20 O 8.00 2.285427370 2.947960504 -0.297000346 Bond lengths in Bohr (Angstrom) 1-2 2.058179493 1-3 2.058513761 1-4 2.056580932 1-5 2.862530403 5-6 2.065281758 ( 1.089141679) ( 1.089318567) ( 1.088295758) ( 1.514785850) ( 1.092900036) 5- 7 2.883865580 5-16 2.718905874 7- 8 2.062339609 7- 9 2.058265513 7-10 2.880004488 ( 1.526075939) ( 1.438783022) ( 1.091343119) ( 1.089187200) ( 1.524032737) 10-11 2.061113468 10-12 2.866977761 10-19 2.723294241 12-13 2.059440187 12-14 2.056884102 ( 1.090694272) ( 1.517139290) ( 1.441105246) ( 1.089808810) ( 1.088456188) 12-15 2.057264218 16-17 2.556868844 17-18 2.240201981 18-20 2.236773050 19-20 2.560896969 ( 1.088657337) ( 1.353036719) ( 1.185463832) ( 1.183649320) ( 1.355168311) Bond angles 1- 5- 6 110.15388521 1- 5- 7 114.92679797 1- 5-16 104.86816534 2- 1- 3 108.76253921 2-1-4 108.12573488 2-1-5 111.25599823 3-1-4 108.46307129 3-1-5 109.75127100 4- 1- 5 110.41218780 5- 7- 8 108.13123851 5- 7- 9 109.33167714 5- 7-10 114.93137616 5-16-17 111.36953034 6- 5- 7 108.10534048 6- 5-16 106.89599082 7- 5-16 111.60594379 7-10-11 110.67135882 7-10-12 112.43009323 7-10-19 111.08704548 8- 7- 9 106.71940119 8- 7-10 108.46149081 9- 7-10 108.95091871 10-12-13 109.93496830 10-12-14 110.44066759 10-12-15 110.29554530 10-19-20 111.24096174 11-10-12 110.01133467 11-10-19 101.38135867 12-10-19 110.73158716 13-12-14 108.60812897 13-12-15 108.69927573 14-12-15 108.81658562 16-17-18 102.48051017 17-18-20 164.65520813 18-20-19 102.81231552 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 527.88742377 Eigenvalues of metric 1 0.190E-02 0.305E-02 0.418E-02 0.617E-02 0.908E-02 0.102E-01 0.108E-01 0.132E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 492.569 MB (compressed) written to integral file ( 45.1%) Node minimum: 59.769 MB, node maximum: 76.808 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 136418947. AND WROTE 17375764. INTEGRALS IN 51 RECORDS. CPU TIME: 2.84 SEC, REAL TIME: 3.31 SEC SORT2 READ 121488322. AND WROTE 135655156. INTEGRALS IN 1862 RECORDS. CPU TIME: 0.36 SEC, REAL TIME: 0.58 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 * 5.56 4.93 0.17 0.35 REAL TIME * 8.38 SEC DISK USED * 2.02 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> = 0.999840 < 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> = 0.999610 <11.1|11.1> = 0.999647 <12.1|12.1> = 0.999653 <13.1|13.1> = 0.999574 <14.1|14.1> = 0.999746 <15.1|15.1> = 0.999759 <16.1|16.1> = 0.999838 <17.1|17.1> = 0.999532 <18.1|18.1> = 0.999225 <19.1|19.1> = 0.998123 <20.1|20.1> = 0.998762 <21.1|21.1> = 0.998342 <22.1|22.1> = 0.998618 <23.1|23.1> = 0.998023 <24.1|24.1> = 0.998347 <25.1|25.1> = 0.998195 <26.1|26.1> = 0.998693 <27.1|27.1> = 0.998865 <28.1|28.1> = 0.998214 <29.1|29.1> = 0.998190 <30.1|30.1> = 0.998153 <31.1|31.1> = 0.997614 <32.1|32.1> = 0.998214 <33.1|33.1> = 0.997639 <34.1|34.1> = 0.995913 <35.1|35.1> = 0.995973 <36.1|36.1> = 0.996089 <37.1|37.1> = 0.995889 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 -494.32296745 1417.804052 -0.07855 -1.22655 0.65879 0 start 2 0.000D+00 0.124D-01 -494.86615925 1406.395955 -0.09078 -1.06828 0.51158 1 diag,B 3 0.200D-01 0.271D-02 -494.91179587 1407.250645 -0.13237 -1.38564 0.64699 2 diag,B 4 0.611D-02 0.924D-03 -494.92006929 1406.654758 -0.13926 -1.45141 0.65617 3 diag,B 5 0.229D-02 0.356D-03 -494.92204614 1406.709304 -0.16009 -1.53802 0.68037 4 diag,B 6 0.102D-02 0.143D-03 -494.92253775 1406.718999 -0.17109 -1.58052 0.68313 5 diag,B 7 0.510D-03 0.632D-04 -494.92265062 1406.732207 -0.18129 -1.58998 0.68885 6 diag,B 8 0.147D-03 0.403D-04 -494.92274704 1406.737019 -0.19291 -1.59788 0.69057 7 orth 9 0.130D-03 0.300D-04 -494.92282473 1406.747609 -0.21054 -1.60143 0.69512 8 diag,B 10 0.143D-03 0.204D-04 -494.92287347 1406.747159 -0.23257 -1.60195 0.70065 9 diag,B 11 0.144D-03 0.150D-04 -494.92288795 1406.746872 -0.24258 -1.60085 0.70289 9 diag,B 12 0.495D-04 0.144D-04 -494.92290056 1406.748508 -0.25152 -1.59978 0.70521 9 diag,B 13 0.413D-04 0.144D-04 -494.92291668 1406.749161 -0.26283 -1.59829 0.70800 9 diag,B 14 0.514D-04 0.144D-04 -494.92289347 1406.746654 -0.24666 -1.60035 0.70381 9 diag,B 15 0.740D-04 0.144D-04 -494.92294079 1406.750941 -0.27945 -1.59592 0.71228 9 diag,B 16 0.151D-03 0.144D-04 -494.92301000 1406.757535 -0.32792 -1.58960 0.72485 9 diag,B 17 0.226D-03 0.135D-04 -494.92304402 1406.763991 -0.35393 -1.58583 0.73185 9 diag,B 18 0.117D-03 0.142D-04 -494.92315326 1406.786665 -0.54540 -1.55924 0.78093 9 orth 19 0.970D-03 0.315D-04 -494.92297753 1406.762296 -0.31016 -1.58968 0.72120 9 diag,B 20 0.119D-02 0.249D-04 -494.92314632 1406.781280 -0.45044 -1.57026 0.75763 9 diag,B 21 0.671D-03 0.125D-04 -494.92310895 1406.797851 -0.59146 -1.54982 0.79321 9 diag,B 22 0.755D-03 0.352D-04 -494.92316581 1406.786580 -0.48225 -1.56511 0.76594 9 diag,B 23 0.599D-03 0.840D-05 -494.92317401 1406.790729 -0.51625 -1.56016 0.77458 9 diag,B 24 0.177D-03 0.153D-05 -494.92317330 1406.789982 -0.50619 -1.56144 0.77208 9 diag,B 25 0.551D-04 0.296D-05 -494.92317394 1406.791732 -0.52055 -1.55932 0.77572 9 diag,B 26 0.756D-04 0.153D-05 -494.92317408 1406.791531 -0.51826 -1.55965 0.77515 9 diag,B 27 0.120D-04 0.804D-06 -494.92317412 1406.791328 -0.51577 -1.55998 0.77453 9 diag,B 28 0.134D-04 0.195D-06 -494.92317412 1406.791389 -0.51629 -1.55990 0.77466 9 orth 29 0.282D-05 0.123D-06 -494.92317412 1406.791400 -0.51628 -1.55990 0.77466 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.923174120731 Nuclear energy 527.88742377 One-electron energy -1726.20629766 Two-electron energy 703.39569978 Virial quotient -1.00028256 !RHF STATE 1.1 Dipole moment -0.51628140 -1.55990214 0.77465556 Dipole moment /Debye -1.31217049 -3.96461607 1.96884908 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.680756 -20.669838 -20.611154 -20.608533 -11.313697 -11.294135 -11.246556 -11.245362 -11.226263 -1.554586 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.492848 -1.239566 -1.169333 -1.079962 -1.013685 -0.958244 -0.855096 -0.807633 -0.751823 -0.709278 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.689101 -0.678562 -0.650130 -0.637504 -0.604168 -0.577270 -0.572442 -0.559200 -0.549723 -0.544717 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.522191 -0.508901 -0.485539 -0.469380 -0.445248 -0.441521 -0.487014 0.166157 0.194888 HOMO 37.1 -0.487014 = -13.2523eV LUMO 38.1 0.166157 = 4.5214eV LUMO-HOMO 0.653171 = 17.7737eV ********************************************************************************************************************************** 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 * 13.91 8.34 4.93 0.17 0.35 REAL TIME * 17.55 SEC DISK USED * 2.06 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 -3.763672531 -2.833439436 -1.010963192 2 H 1.00 -2.696894448 -2.903817075 -2.769694079 3 H 1.00 -3.745664866 -4.703339667 -0.150365865 4 H 1.00 -5.709266080 -2.342746752 -1.461974900 5 C 6.00 -2.647144869 -0.922318370 0.804267526 6 H 1.00 -3.825141268 -0.773319819 2.494093747 7 C 6.00 0.055981075 -1.476955806 1.642222257 8 H 1.00 0.089822516 -3.351725644 2.500905829 9 H 1.00 0.601159227 -0.142732610 3.111605178 10 C 6.00 2.019194765 -1.402805092 -0.463655121 11 H 1.00 1.556022614 -2.766067204 -1.938503146 12 C 6.00 4.678011294 -1.868186900 0.502613951 13 H 1.00 4.789777700 -3.726362401 1.383514604 14 H 1.00 6.028683560 -1.794087056 -1.046891083 15 H 1.00 5.189628588 -0.445163743 1.897457636 16 O 8.00 -2.823821609 1.459675549 -0.494708782 17 O 8.00 -1.950002200 3.377466816 0.953080767 18 H 1.00 0.221470544 3.445979175 0.406713586 19 O 8.00 1.890782644 0.943141269 -1.840745358 20 O 8.00 2.285427370 2.947960504 -0.297000346 Bond lengths in Bohr (Angstrom) 1-2 2.058179493 1-3 2.058513761 1-4 2.056580932 1-5 2.862530403 5-6 2.065281758 ( 1.089141679) ( 1.089318567) ( 1.088295758) ( 1.514785850) ( 1.092900036) 5- 7 2.883865580 5-16 2.718905874 7- 8 2.062339609 7- 9 2.058265513 7-10 2.880004488 ( 1.526075939) ( 1.438783022) ( 1.091343119) ( 1.089187200) ( 1.524032737) 10-11 2.061113468 10-12 2.866977761 10-19 2.723294241 12-13 2.059440187 12-14 2.056884102 ( 1.090694272) ( 1.517139290) ( 1.441105246) ( 1.089808810) ( 1.088456188) 12-15 2.057264218 16-17 2.556868844 17-18 2.240201981 18-20 2.236773050 19-20 2.560896969 ( 1.088657337) ( 1.353036719) ( 1.185463832) ( 1.183649320) ( 1.355168311) Bond angles 1- 5- 6 110.15388521 1- 5- 7 114.92679797 1- 5-16 104.86816534 2- 1- 3 108.76253921 2-1-4 108.12573488 2-1-5 111.25599823 3-1-4 108.46307129 3-1-5 109.75127100 4- 1- 5 110.41218780 5- 7- 8 108.13123851 5- 7- 9 109.33167714 5- 7-10 114.93137616 5-16-17 111.36953034 6- 5- 7 108.10534048 6- 5-16 106.89599082 7- 5-16 111.60594379 7-10-11 110.67135882 7-10-12 112.43009323 7-10-19 111.08704548 8- 7- 9 106.71940119 8- 7-10 108.46149081 9- 7-10 108.95091871 10-12-13 109.93496830 10-12-14 110.44066759 10-12-15 110.29554530 10-19-20 111.24096174 11-10-12 110.01133467 11-10-19 101.38135867 12-10-19 110.73158716 13-12-14 108.60812897 13-12-15 108.69927573 14-12-15 108.81658562 16-17-18 102.48051017 17-18-20 164.65520813 18-20-19 102.81231552 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 527.88742377 Eigenvalues of metric 1 0.438E-04 0.638E-04 0.130E-03 0.181E-03 0.221E-03 0.279E-03 0.370E-03 0.459E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 9335.734 MB (compressed) written to integral file ( 46.0%) Node minimum: 1246.757 MB, node maximum: 1421.345 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 2534256135. AND WROTE 299758870. INTEGRALS IN 864 RECORDS. CPU TIME: 39.62 SEC, REAL TIME: 49.68 SEC SORT2 READ 2096286983. AND WROTE 2330089245. INTEGRALS IN 36883 RECORDS. CPU TIME: 5.44 SEC, REAL TIME: 8.17 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 * 71.46 57.55 8.34 4.93 0.17 0.35 REAL TIME * 88.99 SEC DISK USED * 34.51 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> = 0.999957 <11.1|11.1> = 0.999958 <12.1|12.1> = 0.999952 <13.1|13.1> = 0.999953 <14.1|14.1> = 0.999950 <15.1|15.1> = 0.999950 <16.1|16.1> = 0.999954 <17.1|17.1> = 0.999942 <18.1|18.1> = 0.999920 <19.1|19.1> = 0.999910 <20.1|20.1> = 0.999913 <21.1|21.1> = 0.999889 <22.1|22.1> = 0.999896 <23.1|23.1> = 0.999912 <24.1|24.1> = 0.999896 <25.1|25.1> = 0.999886 <26.1|26.1> = 0.999903 <27.1|27.1> = 0.999903 <28.1|28.1> = 0.999913 <29.1|29.1> = 0.999912 <30.1|30.1> = 0.999909 <31.1|31.1> = 0.999890 <32.1|32.1> = 0.999852 <33.1|33.1> = 0.999869 <34.1|34.1> = 0.999872 <35.1|35.1> = 0.999836 <36.1|36.1> = 0.999847 <37.1|37.1> = 0.999843 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 -495.00464440 1406.789214 -0.51590 -1.56249 0.77427 0 start 2 0.000D+00 0.298D-02 -495.05355594 1407.476186 -0.51194 -1.52789 0.72235 1 diag,B 3 0.792D-02 0.466D-03 -495.05657092 1407.085521 -0.52317 -1.52997 0.72578 2 diag,B 4 0.205D-02 0.102D-03 -495.05689674 1407.065160 -0.53185 -1.54906 0.73715 3 diag,B 5 0.521D-03 0.332D-04 -495.05694204 1406.987357 -0.53924 -1.55956 0.74075 4 diag,B 6 0.161D-03 0.137D-04 -495.05695188 1406.990564 -0.54405 -1.56360 0.74491 5 diag,B 7 0.672D-04 0.773D-05 -495.05695741 1406.990747 -0.54908 -1.56553 0.74586 6 diag,B 8 0.326D-04 0.645D-05 -495.05696389 1406.991970 -0.55570 -1.56601 0.74782 7 orth 9 0.256D-04 0.544D-05 -495.05697299 1406.994449 -0.56691 -1.56541 0.75058 8 diag,B 10 0.301D-04 0.437D-05 -495.05698354 1406.997250 -0.58539 -1.56336 0.75525 9 diag,B 11 0.487D-04 0.303D-05 -495.05698728 1406.998497 -0.59638 -1.56178 0.75813 9 diag,B 12 0.287D-04 0.211D-05 -495.05698871 1406.999884 -0.60211 -1.56049 0.75980 9 diag,B 13 0.158D-04 0.168D-05 -495.05698949 1407.000684 -0.60611 -1.55942 0.76096 9 diag,B 14 0.115D-04 0.113D-05 -495.05698986 1407.001354 -0.60768 -1.55865 0.76153 9 diag,B 15 0.677D-05 0.675D-06 -495.05699001 1407.002061 -0.61026 -1.55802 0.76227 9 diag,B 16 0.778D-05 0.348D-06 -495.05699003 1407.002062 -0.61026 -1.55789 0.76230 9 diag,B 17 0.184D-05 0.216D-06 -495.05699004 1407.002129 -0.61031 -1.55783 0.76234 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.056990039677 Nuclear energy 527.88742377 One-electron energy -1726.44547810 Two-electron energy 703.50106430 Virial quotient -1.00104759 !RHF STATE 1.1 Dipole moment -0.61030690 -1.55783238 0.76233956 Dipole moment /Debye -1.55114382 -3.95935562 1.93754698 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.685532 -20.675582 -20.609653 -20.604853 -11.313695 -11.291980 -11.242014 -11.239561 -11.218563 -1.555327 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.488840 -1.240584 -1.167335 -1.079243 -1.012981 -0.957416 -0.855805 -0.808681 -0.753624 -0.710709 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.693420 -0.680485 -0.651393 -0.638447 -0.605821 -0.579150 -0.573393 -0.560844 -0.551255 -0.545083 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.523804 -0.512832 -0.487414 -0.471530 -0.444790 -0.441074 -0.497959 0.042133 0.049151 HOMO 37.1 -0.497959 = -13.5502eV LUMO 38.1 0.042133 = 1.1465eV LUMO-HOMO 0.540092 = 14.6967eV ********************************************************************************************************************************** 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 * 141.05 69.59 57.55 8.34 4.93 0.17 0.35 REAL TIME * 170.88 SEC DISK USED * 34.68 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 ) 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: 313.01 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 11.98 sec Construction of ABS: Pseudo-inverse stability 1.25E-10 Smallest eigenvalue of S 2.23E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.51E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.23E-05 (threshold= 2.23E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 8.08E-10 Smallest eigenvalue of S 1.91E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.91E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.91E-06 (threshold= 1.91E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.63 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.01 sec TOTAL ALPHA BETA Singles Contributions MO -0.007285866 -0.003585799 -0.003700067 Singles Contributions CABS -0.021891770 -0.011113752 -0.010778019 Pure DF-RHF relaxation -0.021697225 CPU time for singles 5.46 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 216.56 sec CPU time for F12 matrices 185.65 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 1.50561208 -2.05101170 -497.12969896 -2.0727E+00 5.00E-01 7.40 1 1 1 0 0 2 1.50554687 -2.04965262 -497.12833989 1.3591E-03 2.44E-04 45.94 0 0 0 1 1 3 1.50611905 -2.05024928 -497.12893654 -5.9666E-04 2.01E-06 90.93 0 0 0 2 2 4 1.50613370 -2.05025304 -497.12894030 -3.7581E-06 1.20E-08 141.41 0 0 0 3 3 5 1.50613529 -2.05025306 -497.12894033 -2.2341E-08 1.14E-10 196.46 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.50938705 -2.06075014 -497.13943741 -1.0497E-02 4.75E-04 243.81 1 1 1 1 1 7 1.50938351 -2.06075079 -497.13943806 -6.5328E-07 2.01E-08 294.55 1 1 1 2 2 8 1.50938385 -2.06075070 -497.13943797 9.1513E-08 3.60E-11 354.93 1 1 1 3 3 CPU time for iterative RMP2-F12 354.93 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.349608218 -0.304441494 -0.023818956 -0.021347768 RMP2-F12/3*C(FIX) -0.339110575 -0.296990495 -0.022248756 -0.019871324 RMP2-F12/3*C(DX) -0.343807839 -0.301554044 -0.022334580 -0.019919214 RMP2-F12/3*C(FIX,DX) -0.379504017 -0.335791655 -0.023210590 -0.020501772 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.703856620 -1.266136267 -0.215007392 -0.222712961 RMP2-F12/3C(FIX) -2.053464837 -1.570577761 -0.238826348 -0.244060729 RMP2-F12/3*C(FIX) -2.042967195 -1.563126762 -0.237256148 -0.242584285 RMP2-F12/3*C(DX) -2.047664459 -1.567690311 -0.237341973 -0.242632175 RMP2-F12/3*C(FIX,DX) -2.083360637 -1.601927922 -0.238217982 -0.243214733 Reference energy -495.056990039673 CABS relaxation correction to RHF -0.021697224816 New reference energy -495.078687264489 RMP2-F12 singles (MO) energy -0.007285865900 RMP2-F12 pair energy -2.053464837252 RMP2-F12 correlation energy -2.060750703152 RMP2-F12/3C(FIX) energy -497.139437967641 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.49992992 -1.70497014 -496.76196018 -1.70497014 -0.00565455 0.59D-04 0.21D-02 1 1 1169.56 2 1.50516117 -1.71105791 -496.76804795 -0.00608776 -0.00001156 0.26D-05 0.47D-05 2 2 1224.69 3 1.50532815 -1.71115446 -496.76814450 -0.00009656 -0.00000014 0.15D-06 0.21D-07 3 3 1288.73 4 1.50533322 -1.71115485 -496.76814489 -0.00000039 0.00000000 0.53D-08 0.26D-09 4 4 1346.10 Norm of t1 vector: 0.05877194 S-energy: -0.00611540 T1 diagnostic: 0.00074150 Norm of t2 vector: 0.70843425 P-energy: -1.70503944 Alpha-Beta: -1.26811361 Alpha-Alpha: -0.21503911 Beta-Beta: -0.22188672 Spin contamination 0.00000000 Reference energy -495.078687264491 RHF-RMP2 correlation energy -1.711154846961 !RHF-RMP2 energy -496.789842111452 (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 1.48791434 -1.66127438 -496.71826442 -1.66127438 -0.05349222 0.14D-01 0.89D-02 0 0 2778.66 2 1.53190053 -1.70659506 -496.76358510 -0.04532068 -0.00576213 0.11D-02 0.16D-02 1 1 4176.45 3 1.55460222 -1.71364877 -496.77063881 -0.00705371 -0.00153218 0.14D-02 0.16D-03 2 2 5597.81 4 1.57484659 -1.72100637 -496.77799641 -0.00735761 -0.00044931 0.41D-03 0.54D-04 3 3 7038.46 5 1.59262370 -1.72324742 -496.78023746 -0.00224105 -0.00017048 0.22D-03 0.12D-04 4 4 8439.81 6 1.60603080 -1.72406953 -496.78105957 -0.00082211 -0.00004370 0.42D-04 0.62D-05 5 5 9900.25 7 1.61542287 -1.72477014 -496.78176018 -0.00070060 -0.00000952 0.11D-04 0.90D-06 6 6 11145.82 8 1.61688898 -1.72479672 -496.78178676 -0.00002658 -0.00000372 0.40D-05 0.42D-06 6 2 12542.62 9 1.61852450 -1.72492789 -496.78191793 -0.00013117 -0.00000135 0.15D-05 0.14D-06 6 1 14043.09 10 1.61931755 -1.72495434 -496.78194438 -0.00002645 -0.00000036 0.34D-06 0.46D-07 6 5 15486.99 11 1.61941264 -1.72494060 -496.78193064 0.00001374 -0.00000013 0.12D-06 0.16D-07 6 3 16948.69 12 1.61961789 -1.72495427 -496.78194431 -0.00001366 -0.00000005 0.44D-07 0.58D-08 6 4 18376.71 13 1.61962858 -1.72495269 -496.78194273 0.00000157 -0.00000002 0.16D-07 0.25D-08 6 6 19809.97 14 1.61967785 -1.72495768 -496.78194772 -0.00000499 -0.00000001 0.84D-08 0.80D-09 6 2 21183.47 15 1.61966215 -1.72495689 -496.78194693 0.00000079 0.00000000 0.44D-08 0.45D-09 6 1 22478.90 Norm of t1 vector: 0.28964218 S-energy: -0.00646151 T1 diagnostic: 0.02691180 D1 diagnostic: 0.17681365 Norm of t2 vector: 0.73196281 P-energy: -1.71849538 Alpha-Beta: -1.32630754 Alpha-Alpha: -0.19142251 Beta-Beta: -0.20076533 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 10 1 1 0.06616706 16 1 1 -0.12886259 25 1 1 -0.05387945 26 1 1 -0.08429899 27 1 1 0.16278049 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 89.11 Mwords to 1909.39 Mwords. RESULTS ======= Reference energy -495.056990039675 CABS relaxation correction to RHF -0.021697224816 New reference energy -495.078687264491 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.006461508063 RCCSD-F12a pair energy -2.056328482544 RCCSD-F12a correlation energy -2.062789990606 Triples (T) contribution -0.076415978586 Total correlation energy -2.139205969192 RHF-RCCSD-F12a energy -497.141477255097 RHF-RCCSD[T]-F12a energy -497.222785050415 RHF-RCCSD-T-F12a energy -497.217055307151 !RHF-RCCSD(T)-F12a energy -497.217893233683 Program statistics: Available memory in ccsd: 1819993348 Min. memory needed in ccsd: 340246679 Max. memory used in ccsd: 501122984 Max. memory used in cckext: 413057100 (15 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 * 48998.02 48856.97 69.59 57.55 8.34 4.93 0.17 0.35 REAL TIME * 55007.48 SEC DISK USED * 145.22 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 -497.21789323 -495.05699004 -494.92317412 -488.67762850 ********************************************************************************************************************************** Variable memory released