Primary working directories : /tmp/sb13343 Secondary working directories : /tmp/sb13343 Wavefunction directory : /users/sb13343/wfu/ Main file repository : /tmp/sb13343/ SHA1 : 2f93b14e38b02bb47069a8d5ce3dcbf0b700dd52 NAME : 2099.9.2f93b14 ARCHNAME : linux/x86_64 FC : /users/sb13343/bin/GCC/4.8.3/rtf/bin/gfortran BLASLIB : -L/users/sb13343/lib/acml_int64/gfortran64_int64/lib -lacml id : simonbennie Nodes nprocs c-2-3.local 3 Number of processes for MPI-2 version of Molpro: nprocs(total)= 4 nprocs(compute)= 3 nprocs(helper)= 1 Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf memory,1000,mw nosym gdirect DEN=[0.025,0.006,0.005,0.004,0.003,0.002,0.001,0.0008,0.0006,0.0004,0.0002,0.00004,0.0] DO i=1,#DEN Basis=avqz geometry={ANGSTROM; O1 1.519957 -0.391505 1.369232 H11 0.589965 -0.720789 1.503428 H12 2.026756 -0.696488 2.126741 O2 0.729439 1.955476 -0.060179 H21 1.095772 1.403156 0.649540 H22 1.092258 1.529889 -0.849408 O3 1.659463 -0.484158 -1.388254 H31 2.380676 -0.919251 -1.851586 H32 1.821572 -0.631544 -0.436121 O4 -1.906281 1.232137 -0.003704 H41 -1.005916 1.625724 -0.031994 H42 -2.516801 1.971719 -0.066999 O5 -1.144366 -1.246745 -1.352774 H51 -0.220096 -1.038480 -1.562838 H52 -1.559178 -0.378664 -1.235377 O6 -1.020955 -1.144143 1.425992 H61 -1.097352 -1.450732 0.498715 H62 -1.529916 -0.320705 1.388689 } {HF} canonical(i)=energy {ibba,bonds=1,iborth='ZBD'} {embed,proj,actelec=20,Aotrunc, DENKEEP=DEN(i) atoms, O3,H31,H32,O4,H41,H42} {HF;noenest;wf,20} dft_prime(i)=energy {CCSD;wf,20} final(i)=energy correct(i) = canonical(i)-dft_prime(i) final_correct(i)=final(i)+correct(i) {embed,remove,proj} ENDDO table,den,canonical,correct,final_correct Variables initialized (862), CPU time= 0.02 sec Commands initialized (677), CPU time= 0.02 sec, 545 directives. Default parameters read. Elapsed time= 0.13 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2099.9 linked Nov 25 2014 21:05:22 ********************************************************************************************************************************** LABEL * 64 bit mpp version DATE: 25-Nov-14 TIME: 21:06:45 ********************************************************************************************************************************** SHA1: 2f93b14e38b02bb47069a8d5ce3dcbf0b700dd52 ********************************************************************************************************************************** Variable memory set to 1000000000 words, buffer space 230000 words SETTING DEN(1) = 0.02500000 SETTING DEN(2) = 0.00600000 SETTING DEN(3) = 0.00500000 SETTING DEN(4) = 0.00400000 SETTING DEN(5) = 0.00300000 SETTING DEN(6) = 0.00200000 SETTING DEN(7) = 0.00100000 SETTING DEN(8) = 0.00080000 SETTING DEN(9) = 0.00060000 SETTING DEN(10) = 0.00040000 SETTING DEN(11) = 0.00020000 SETTING DEN(12) = 0.00004000 SETTING DEN(13) = 0.00000000 DO I = 1.00000000 SETTING BASIS = AVQZ ZSYMEL=NOSYM Geometry recognized as XYZ Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.475E-05 0.619E-05 0.887E-05 0.966E-05 0.108E-04 0.117E-04 0.136E-04 0.153E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 46.53 500 610 700 900 950 970 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 * 6.18 5.96 REAL TIME * 6.64 SEC DISK USED * 0.00 MB GA USED * 0.02 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) INTEGRAL THRESHOLDS: 1.00E-12 (Initial) 1.00E-12 (Final) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-11 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -456.26960701 963.640366 1.42380 0.51861 0.18065 0 3765.0 3822.2 start 2 0.000D+00 0.266D-02 -456.39798718 946.565625 0.93418 0.30139 0.13843 1 3621.4 7443.6 diag 3 0.208D-02 0.146D-02 -456.43570139 953.874660 1.03112 0.35353 0.14505 2 3419.8 10863.4 diag 4 0.706D-03 0.179D-03 -456.43682957 953.294844 1.01975 0.34962 0.14257 3 3254.3 14117.8 diag 5 0.124D-03 0.397D-04 -456.43690996 953.345039 1.01732 0.34895 0.14331 4 3031.0 17148.8 diag 6 0.296D-04 0.109D-04 -456.43691664 953.338796 1.01633 0.34859 0.14264 5 2802.0 19950.7 diag 7 0.943D-05 0.516D-05 -456.43691757 953.339051 1.01651 0.34869 0.14301 6 2551.2 22501.9 diag 8 0.340D-05 0.122D-05 -456.43691768 953.340123 1.01643 0.34864 0.14298 7 2388.2 24890.1 diag 9 0.138D-05 0.237D-06 -456.43691768 953.339757 1.01641 0.34864 0.14299 0 1980.6 26870.8 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.436917679139 Nuclear energy 305.04693910 One-electron energy -1238.15373529 Two-electron energy 476.66987851 Virial quotient -1.00098665 !RHF STATE 1.1 Dipole moment 1.01641237 0.34864324 0.14298929 Dipole moment /Debye 2.58329334 0.88610470 0.36341872 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.577132 -20.571894 -20.561784 -20.561031 -20.550144 -20.541407 -1.375259 -1.360367 -1.356836 -1.347647 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337075 -1.326036 -0.748537 -0.732073 -0.726224 -0.711283 -0.702008 -0.697775 -0.628858 -0.621656 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598625 -0.587756 -0.578722 -0.553170 -0.524487 -0.522790 -0.512061 -0.508648 -0.500327 -0.485379 31.1 32.1 0.019792 0.031041 HOMO 30.1 -0.485379 = -13.2078eV LUMO 31.1 0.019792 = 0.5386eV LUMO-HOMO 0.505171 = 13.7464eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 46.53 500 610 700 900 950 970 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 22.16 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL HF INT CPU TIMES * 26880.60 26874.42 5.96 REAL TIME * 26886.58 SEC DISK USED * 411.36 MB SF USED * 12.79 MB GA USED * 0.02 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(1) = -456.43691768 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841661 0.997801 1 O1 - 2 H11 0.734041 0.805314 1 O1 - 9 H32 0.061853 0.053025 1 O1 - 16 O6 0.046208 0.016680 1 O1 - 5 H21 0.040733 0.034596 1 O1 - 7 O3 0.024321 0.008999 2 H11 - 1 O1 0.734041 0.805314 2 H11 - 16 O6 0.122259 0.103199 3 H12 - 1 O1 0.841661 0.997801 4 O2 - 6 H22 0.831273 0.963266 4 O2 - 5 H21 0.815261 0.930640 4 O2 - 11 H41 0.088497 0.073430 4 O2 - 10 O4 0.035394 0.012888 5 H21 - 4 O2 0.815261 0.930640 5 H21 - 1 O1 0.040733 0.034596 6 H22 - 4 O2 0.831273 0.963266 6 H22 - 7 O3 0.021466 0.018421 7 O3 - 8 H31 0.847918 0.998259 7 O3 - 9 H32 0.791645 0.895841 7 O3 - 14 H51 0.044800 0.036958 7 O3 - 1 O1 0.024321 0.008999 7 O3 - 6 H22 0.021466 0.018421 8 H31 - 7 O3 0.847918 0.998259 9 H32 - 7 O3 0.791645 0.895841 9 H32 - 1 O1 0.061853 0.053025 10 O4 - 12 H42 0.849913 0.997875 10 O4 - 11 H41 0.772361 0.856341 10 O4 - 4 O2 0.035394 0.012888 10 O4 - 15 H52 0.032642 0.027339 10 O4 - 18 H62 0.025551 0.021953 11 H41 - 10 O4 0.772361 0.856341 11 H41 - 4 O2 0.088497 0.073430 12 H42 - 10 O4 0.849913 0.997875 13 O5 - 15 H52 0.829089 0.944197 13 O5 - 14 H51 0.820682 0.924701 13 O5 - 17 H61 0.070404 0.057727 13 O5 - 16 O6 0.029124 0.010547 14 H51 - 13 O5 0.820682 0.924701 14 H51 - 7 O3 0.044800 0.036958 15 H52 - 13 O5 0.829089 0.944197 15 H52 - 10 O4 0.032642 0.027339 16 O6 - 18 H62 0.826855 0.956163 16 O6 - 17 H61 0.788237 0.884946 16 O6 - 2 H11 0.122259 0.103199 16 O6 - 1 O1 0.046208 0.016680 16 O6 - 13 O5 0.029124 0.010547 17 H61 - 16 O6 0.788237 0.884946 17 H61 - 13 O5 0.070404 0.057727 18 H62 - 16 O6 0.826855 0.956163 18 H62 - 10 O4 0.025551 0.021953 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767696 2 H11 0.861464 3 H12 0.852320 4 O2 1.801489 5 H21 0.861723 6 H22 0.857996 7 O3 1.760973 8 H31 0.855702 9 H32 0.859251 10 O4 1.741683 11 H41 0.865444 12 H42 0.858382 13 O5 1.786467 14 H51 0.870256 15 H52 0.866265 16 O6 1.827717 17 H61 0.862690 18 H62 0.857756 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83477 4.93587 8.77065 -0.77065 2 H11 0.62780 0.62780 0.37220 3 H12 0.61571 0.61571 0.38429 4 O2 3.83358 4.89493 8.72851 -0.72851 5 H21 0.62814 0.62814 0.37186 6 H22 0.62317 0.62317 0.37683 7 O3 3.83765 4.91478 8.75243 -0.75243 8 H31 0.62013 0.62013 0.37987 9 H32 0.62484 0.62484 0.37516 10 O4 3.83682 4.92918 8.76600 -0.76600 11 H41 0.63318 0.63318 0.36682 12 H42 0.62368 0.62368 0.37632 13 O5 3.83364 4.89813 8.73177 -0.73177 14 H51 0.63980 0.63980 0.36020 15 H52 0.63430 0.63430 0.36570 16 O6 3.83260 4.89501 8.72761 -0.72761 17 H61 0.62945 0.62945 0.37055 18 H62 0.62285 0.62285 0.37715 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83481 1 O1 2p 1.44105 1.86892 1.62590 2 H11 1s 0.62780 3 H12 1s 0.61571 4 O2 1s 1.99998 4 O2 2s 1.83360 4 O2 2p 1.79740 1.75853 1.33900 5 H21 1s 0.62814 6 H22 1s 0.62317 7 O3 1s 1.99998 7 O3 2s 1.83767 7 O3 2p 1.65531 1.85865 1.40082 8 H31 1s 0.62013 9 H32 1s 0.62484 10 O4 1s 1.99998 10 O4 2s 1.83684 10 O4 2p 1.36921 1.58391 1.97607 11 H41 1s 0.63318 12 H42 1s 0.62368 13 O5 1s 1.99999 13 O5 2s 1.83365 13 O5 2p 1.42105 1.55542 1.92166 14 H51 1s 0.63980 15 H52 1s 0.63430 16 O6 1s 1.99998 16 O6 2s 1.83262 16 O6 2p 1.77562 1.55372 1.56566 17 H61 1s 0.62945 18 H62 1s 0.62285 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.555880 O3 7 2.000 2 1 -20.551778 O1 1 2.000 3 1 -20.542294 O2 4 2.000 4 1 -20.540447 O4 10 2.000 5 1 -20.532735 O6 16 2.000 6 1 -20.529292 O5 13 2.000 7 1 -0.977724 O4 10 1.985 8 1 -0.933855 O3 7 1.988 9 1 -0.901558 O5 13 2.000 10 1 -0.886547 O1 1 1.975 (other: 0.025) 11 1 -0.865450 O2 4 1.999 12 1 -0.863439 O6 16 2.000 13 1 -0.857950 O1 1 1.462 H11 2 0.526 14 1 -0.853081 O3 7 1.421 H32 9 0.576 15 1 -0.845472 O4 10 1.431 H41 11 0.565 16 1 -0.827775 O2 4 1.397 H21 5 0.599 17 1 -0.821836 O3 7 1.367 H31 8 0.618 18 1 -0.820345 O6 16 1.416 H61 17 0.581 19 1 -0.818876 O2 4 1.386 H22 6 0.608 20 1 -0.809405 O5 13 1.387 H51 14 0.610 21 1 -0.806947 O5 13 1.385 H52 15 0.612 22 1 -0.802524 O4 10 1.360 H42 12 0.620 23 1 -0.800920 O1 1 1.360 H12 3 0.608 H11 2 0.023 24 1 -0.799669 O6 16 1.385 H62 18 0.606 25 1 -0.699064 O1 1 1.960 H32 9 0.031 26 1 -0.682691 O2 4 1.937 H41 11 0.051 27 1 -0.672243 O6 16 1.912 H11 2 0.073 28 1 -0.649286 O3 7 1.968 H51 14 0.023 29 1 -0.587519 O5 13 1.948 H61 17 0.042 30 1 -0.570387 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 46.53 500 610 700 900 950 970 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 30.70 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL IBBA HF INT CPU TIMES * 26881.37 0.77 26874.42 5.96 REAL TIME * 26887.44 SEC DISK USED * 411.36 MB SF USED * 12.79 MB GA USED * 0.02 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O3 H31 H32 O4 H41 H42 MOs in active region: 1.1 4.1 7.1 8.1 14.1 15.1 17.1 22.1 28.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Embedding using integral direct mode Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.475E-05 0.619E-05 0.887E-05 0.966E-05 0.108E-04 0.117E-04 0.136E-04 0.153E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.025000000 Number of functions on active atoms =344 Number of functions on enviorment atoms =688 Mulliken net orbital population of ALL AOs = 21.96624427 Mulliken net orbital population of active AOs = 0.13232480 Mulliken net opbital population on environment AOs = 21.83391947 Functions with sufficent density 1- 20 178 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 21- 40 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 41- 60 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 61- 80 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 81-100 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 101-120 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 121-140 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 141-160 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 161-180 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 181-200 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 201-220 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 221-240 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 241-260 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 261-280 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 281-300 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 301-320 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 321-340 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 341-345 684 685 686 687 688 Keeping basis centres : 4 [O] 7 [O] 8 [H] 9 [H] 10 [O] 11 [H] 12 [H] Active functions after grouping 1- 20 178 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 21- 40 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 41- 60 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 61- 80 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 81-100 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 101-120 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 121-140 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 141-160 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 161-180 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 181-200 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 201-220 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 221-240 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 241-260 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 261-280 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 281-300 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 301-320 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 321-340 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 341-345 684 685 686 687 688 Number of functions is being trimmed from1032 to 345 Trimmed basis set is: Basis set: RE-BASIS Basis size: 345 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 0.069590 1.000000 2 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 2 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 2 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 2 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 2 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 2 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 2 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 2 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 2 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 2 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 2 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 2 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 2 s 0.069590 1.000000 2 p 63.420000 0.006044 0.000000 0.000000 0.000000 2 p 14.660000 0.041799 0.000000 0.000000 0.000000 2 p 4.459000 0.161143 0.000000 0.000000 0.000000 2 p 1.531000 0.356731 1.000000 0.000000 0.000000 2 p 0.530200 0.448309 0.000000 1.000000 0.000000 2 p 0.175000 0.244940 0.000000 0.000000 1.000000 2 p 0.053480 1.000000 2 d 3.775000 0.577350 2 d 1.300000 0.577350 2 d 0.444000 0.577350 2 d 0.154000 0.577350 2 f 2.666000 0.258199 2 f 0.859000 0.258199 2 f 0.324000 0.258199 2 g 1.846000 0.097590 2 g 0.714000 0.097590 3 s 82.640000 0.002006 0.000000 0.000000 0.000000 3 s 12.410000 0.015343 0.000000 0.000000 0.000000 3 s 2.824000 0.075579 0.000000 0.000000 0.000000 3 s 0.797700 0.256875 1.000000 0.000000 0.000000 3 s 0.258100 0.497368 0.000000 1.000000 0.000000 3 s 0.089890 0.296133 0.000000 0.000000 1.000000 3 s 0.023630 1.000000 3 p 2.292000 1.000000 3 p 0.838000 1.000000 3 p 0.292000 1.000000 3 p 0.084800 1.000000 3 d 2.062000 0.577350 3 d 0.662000 0.577350 3 d 0.190000 0.577350 3 f 1.397000 0.258199 3 f 0.360000 0.258199 4 s 82.640000 0.002006 0.000000 0.000000 0.000000 4 s 12.410000 0.015343 0.000000 0.000000 0.000000 4 s 2.824000 0.075579 0.000000 0.000000 0.000000 4 s 0.797700 0.256875 1.000000 0.000000 0.000000 4 s 0.258100 0.497368 0.000000 1.000000 0.000000 4 s 0.089890 0.296133 0.000000 0.000000 1.000000 4 s 0.023630 1.000000 4 p 2.292000 1.000000 4 p 0.838000 1.000000 4 p 0.292000 1.000000 4 p 0.084800 1.000000 4 d 2.062000 0.577350 4 d 0.662000 0.577350 4 d 0.190000 0.577350 4 f 1.397000 0.258199 4 f 0.360000 0.258199 5 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 5 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 5 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 5 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 5 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 5 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 5 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 5 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 5 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 5 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 5 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 5 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 5 s 0.069590 1.000000 5 p 63.420000 0.006044 0.000000 0.000000 0.000000 5 p 14.660000 0.041799 0.000000 0.000000 0.000000 5 p 4.459000 0.161143 0.000000 0.000000 0.000000 5 p 1.531000 0.356731 1.000000 0.000000 0.000000 5 p 0.530200 0.448309 0.000000 1.000000 0.000000 5 p 0.175000 0.244940 0.000000 0.000000 1.000000 5 p 0.053480 1.000000 5 d 3.775000 0.577350 5 d 1.300000 0.577350 5 d 0.444000 0.577350 5 d 0.154000 0.577350 5 f 2.666000 0.258199 5 f 0.859000 0.258199 5 f 0.324000 0.258199 5 g 1.846000 0.097590 5 g 0.714000 0.097590 6 s 82.640000 0.002006 0.000000 0.000000 0.000000 6 s 12.410000 0.015343 0.000000 0.000000 0.000000 6 s 2.824000 0.075579 0.000000 0.000000 0.000000 6 s 0.797700 0.256875 1.000000 0.000000 0.000000 6 s 0.258100 0.497368 0.000000 1.000000 0.000000 6 s 0.089890 0.296133 0.000000 0.000000 1.000000 6 s 0.023630 1.000000 6 p 2.292000 1.000000 6 p 0.838000 1.000000 6 p 0.292000 1.000000 6 p 0.084800 1.000000 6 d 2.062000 0.577350 6 d 0.662000 0.577350 6 d 0.190000 0.577350 6 f 1.397000 0.258199 6 f 0.360000 0.258199 7 s 82.640000 0.002006 0.000000 0.000000 0.000000 7 s 12.410000 0.015343 0.000000 0.000000 0.000000 7 s 2.824000 0.075579 0.000000 0.000000 0.000000 7 s 0.797700 0.256875 1.000000 0.000000 0.000000 7 s 0.258100 0.497368 0.000000 1.000000 0.000000 7 s 0.089890 0.296133 0.000000 0.000000 1.000000 7 s 0.023630 1.000000 7 p 2.292000 1.000000 7 p 0.838000 1.000000 7 p 0.292000 1.000000 7 p 0.084800 1.000000 7 d 2.062000 0.577350 7 d 0.662000 0.577350 7 d 0.190000 0.577350 7 f 1.397000 0.258199 7 f 0.360000 0.258199 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 1032 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 1 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 1 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 1 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 1 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 1 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 1 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 1 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 1 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 1 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 1 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 1 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 1 s 0.069590 1.000000 1 p 63.420000 0.006044 0.000000 0.000000 0.000000 1 p 14.660000 0.041799 0.000000 0.000000 0.000000 1 p 4.459000 0.161143 0.000000 0.000000 0.000000 1 p 1.531000 0.356731 1.000000 0.000000 0.000000 1 p 0.530200 0.448309 0.000000 1.000000 0.000000 1 p 0.175000 0.244940 0.000000 0.000000 1.000000 1 p 0.053480 1.000000 1 d 3.775000 0.577350 1 d 1.300000 0.577350 1 d 0.444000 0.577350 1 d 0.154000 0.577350 1 f 2.666000 0.258199 1 f 0.859000 0.258199 1 f 0.324000 0.258199 1 g 1.846000 0.097590 1 g 0.714000 0.097590 2 s 82.640000 0.002006 0.000000 0.000000 0.000000 2 s 12.410000 0.015343 0.000000 0.000000 0.000000 2 s 2.824000 0.075579 0.000000 0.000000 0.000000 2 s 0.797700 0.256875 1.000000 0.000000 0.000000 2 s 0.258100 0.497368 0.000000 1.000000 0.000000 2 s 0.089890 0.296133 0.000000 0.000000 1.000000 2 s 0.023630 1.000000 2 p 2.292000 1.000000 2 p 0.838000 1.000000 2 p 0.292000 1.000000 2 p 0.084800 1.000000 2 d 2.062000 0.577350 2 d 0.662000 0.577350 2 d 0.190000 0.577350 2 f 1.397000 0.258199 2 f 0.360000 0.258199 3 s 82.640000 0.002006 0.000000 0.000000 0.000000 3 s 12.410000 0.015343 0.000000 0.000000 0.000000 3 s 2.824000 0.075579 0.000000 0.000000 0.000000 3 s 0.797700 0.256875 1.000000 0.000000 0.000000 3 s 0.258100 0.497368 0.000000 1.000000 0.000000 3 s 0.089890 0.296133 0.000000 0.000000 1.000000 3 s 0.023630 1.000000 3 p 2.292000 1.000000 3 p 0.838000 1.000000 3 p 0.292000 1.000000 3 p 0.084800 1.000000 3 d 2.062000 0.577350 3 d 0.662000 0.577350 3 d 0.190000 0.577350 3 f 1.397000 0.258199 3 f 0.360000 0.258199 4 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 4 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 4 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 4 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 4 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 4 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 4 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 4 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 4 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 4 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 4 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 4 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 4 s 0.069590 1.000000 4 p 63.420000 0.006044 0.000000 0.000000 0.000000 4 p 14.660000 0.041799 0.000000 0.000000 0.000000 4 p 4.459000 0.161143 0.000000 0.000000 0.000000 4 p 1.531000 0.356731 1.000000 0.000000 0.000000 4 p 0.530200 0.448309 0.000000 1.000000 0.000000 4 p 0.175000 0.244940 0.000000 0.000000 1.000000 4 p 0.053480 1.000000 4 d 3.775000 0.577350 4 d 1.300000 0.577350 4 d 0.444000 0.577350 4 d 0.154000 0.577350 4 f 2.666000 0.258199 4 f 0.859000 0.258199 4 f 0.324000 0.258199 4 g 1.846000 0.097590 4 g 0.714000 0.097590 5 s 82.640000 0.002006 0.000000 0.000000 0.000000 5 s 12.410000 0.015343 0.000000 0.000000 0.000000 5 s 2.824000 0.075579 0.000000 0.000000 0.000000 5 s 0.797700 0.256875 1.000000 0.000000 0.000000 5 s 0.258100 0.497368 0.000000 1.000000 0.000000 5 s 0.089890 0.296133 0.000000 0.000000 1.000000 5 s 0.023630 1.000000 5 p 2.292000 1.000000 5 p 0.838000 1.000000 5 p 0.292000 1.000000 5 p 0.084800 1.000000 5 d 2.062000 0.577350 5 d 0.662000 0.577350 5 d 0.190000 0.577350 5 f 1.397000 0.258199 5 f 0.360000 0.258199 6 s 82.640000 0.002006 0.000000 0.000000 0.000000 6 s 12.410000 0.015343 0.000000 0.000000 0.000000 6 s 2.824000 0.075579 0.000000 0.000000 0.000000 6 s 0.797700 0.256875 1.000000 0.000000 0.000000 6 s 0.258100 0.497368 0.000000 1.000000 0.000000 6 s 0.089890 0.296133 0.000000 0.000000 1.000000 6 s 0.023630 1.000000 6 p 2.292000 1.000000 6 p 0.838000 1.000000 6 p 0.292000 1.000000 6 p 0.084800 1.000000 6 d 2.062000 0.577350 6 d 0.662000 0.577350 6 d 0.190000 0.577350 6 f 1.397000 0.258199 6 f 0.360000 0.258199 7 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 7 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 7 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 7 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 7 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 7 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 7 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 7 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 7 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 7 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 7 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 7 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 7 s 0.069590 1.000000 7 p 63.420000 0.006044 0.000000 0.000000 0.000000 7 p 14.660000 0.041799 0.000000 0.000000 0.000000 7 p 4.459000 0.161143 0.000000 0.000000 0.000000 7 p 1.531000 0.356731 1.000000 0.000000 0.000000 7 p 0.530200 0.448309 0.000000 1.000000 0.000000 7 p 0.175000 0.244940 0.000000 0.000000 1.000000 7 p 0.053480 1.000000 7 d 3.775000 0.577350 7 d 1.300000 0.577350 7 d 0.444000 0.577350 7 d 0.154000 0.577350 7 f 2.666000 0.258199 7 f 0.859000 0.258199 7 f 0.324000 0.258199 7 g 1.846000 0.097590 7 g 0.714000 0.097590 8 s 82.640000 0.002006 0.000000 0.000000 0.000000 8 s 12.410000 0.015343 0.000000 0.000000 0.000000 8 s 2.824000 0.075579 0.000000 0.000000 0.000000 8 s 0.797700 0.256875 1.000000 0.000000 0.000000 8 s 0.258100 0.497368 0.000000 1.000000 0.000000 8 s 0.089890 0.296133 0.000000 0.000000 1.000000 8 s 0.023630 1.000000 8 p 2.292000 1.000000 8 p 0.838000 1.000000 8 p 0.292000 1.000000 8 p 0.084800 1.000000 8 d 2.062000 0.577350 8 d 0.662000 0.577350 8 d 0.190000 0.577350 8 f 1.397000 0.258199 8 f 0.360000 0.258199 9 s 82.640000 0.002006 0.000000 0.000000 0.000000 9 s 12.410000 0.015343 0.000000 0.000000 0.000000 9 s 2.824000 0.075579 0.000000 0.000000 0.000000 9 s 0.797700 0.256875 1.000000 0.000000 0.000000 9 s 0.258100 0.497368 0.000000 1.000000 0.000000 9 s 0.089890 0.296133 0.000000 0.000000 1.000000 9 s 0.023630 1.000000 9 p 2.292000 1.000000 9 p 0.838000 1.000000 9 p 0.292000 1.000000 9 p 0.084800 1.000000 9 d 2.062000 0.577350 9 d 0.662000 0.577350 9 d 0.190000 0.577350 9 f 1.397000 0.258199 9 f 0.360000 0.258199 10 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 10 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 10 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 10 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 10 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 10 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 10 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 10 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 10 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 10 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 10 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 10 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 10 s 0.069590 1.000000 10 p 63.420000 0.006044 0.000000 0.000000 0.000000 10 p 14.660000 0.041799 0.000000 0.000000 0.000000 10 p 4.459000 0.161143 0.000000 0.000000 0.000000 10 p 1.531000 0.356731 1.000000 0.000000 0.000000 10 p 0.530200 0.448309 0.000000 1.000000 0.000000 10 p 0.175000 0.244940 0.000000 0.000000 1.000000 10 p 0.053480 1.000000 10 d 3.775000 0.577350 10 d 1.300000 0.577350 10 d 0.444000 0.577350 10 d 0.154000 0.577350 10 f 2.666000 0.258199 10 f 0.859000 0.258199 10 f 0.324000 0.258199 10 g 1.846000 0.097590 10 g 0.714000 0.097590 11 s 82.640000 0.002006 0.000000 0.000000 0.000000 11 s 12.410000 0.015343 0.000000 0.000000 0.000000 11 s 2.824000 0.075579 0.000000 0.000000 0.000000 11 s 0.797700 0.256875 1.000000 0.000000 0.000000 11 s 0.258100 0.497368 0.000000 1.000000 0.000000 11 s 0.089890 0.296133 0.000000 0.000000 1.000000 11 s 0.023630 1.000000 11 p 2.292000 1.000000 11 p 0.838000 1.000000 11 p 0.292000 1.000000 11 p 0.084800 1.000000 11 d 2.062000 0.577350 11 d 0.662000 0.577350 11 d 0.190000 0.577350 11 f 1.397000 0.258199 11 f 0.360000 0.258199 12 s 82.640000 0.002006 0.000000 0.000000 0.000000 12 s 12.410000 0.015343 0.000000 0.000000 0.000000 12 s 2.824000 0.075579 0.000000 0.000000 0.000000 12 s 0.797700 0.256875 1.000000 0.000000 0.000000 12 s 0.258100 0.497368 0.000000 1.000000 0.000000 12 s 0.089890 0.296133 0.000000 0.000000 1.000000 12 s 0.023630 1.000000 12 p 2.292000 1.000000 12 p 0.838000 1.000000 12 p 0.292000 1.000000 12 p 0.084800 1.000000 12 d 2.062000 0.577350 12 d 0.662000 0.577350 12 d 0.190000 0.577350 12 f 1.397000 0.258199 12 f 0.360000 0.258199 13 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 13 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 13 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 13 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 13 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 13 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 13 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 13 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 13 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 13 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 13 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 13 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 13 s 0.069590 1.000000 13 p 63.420000 0.006044 0.000000 0.000000 0.000000 13 p 14.660000 0.041799 0.000000 0.000000 0.000000 13 p 4.459000 0.161143 0.000000 0.000000 0.000000 13 p 1.531000 0.356731 1.000000 0.000000 0.000000 13 p 0.530200 0.448309 0.000000 1.000000 0.000000 13 p 0.175000 0.244940 0.000000 0.000000 1.000000 13 p 0.053480 1.000000 13 d 3.775000 0.577350 13 d 1.300000 0.577350 13 d 0.444000 0.577350 13 d 0.154000 0.577350 13 f 2.666000 0.258199 13 f 0.859000 0.258199 13 f 0.324000 0.258199 13 g 1.846000 0.097590 13 g 0.714000 0.097590 14 s 82.640000 0.002006 0.000000 0.000000 0.000000 14 s 12.410000 0.015343 0.000000 0.000000 0.000000 14 s 2.824000 0.075579 0.000000 0.000000 0.000000 14 s 0.797700 0.256875 1.000000 0.000000 0.000000 14 s 0.258100 0.497368 0.000000 1.000000 0.000000 14 s 0.089890 0.296133 0.000000 0.000000 1.000000 14 s 0.023630 1.000000 14 p 2.292000 1.000000 14 p 0.838000 1.000000 14 p 0.292000 1.000000 14 p 0.084800 1.000000 14 d 2.062000 0.577350 14 d 0.662000 0.577350 14 d 0.190000 0.577350 14 f 1.397000 0.258199 14 f 0.360000 0.258199 15 s 82.640000 0.002006 0.000000 0.000000 0.000000 15 s 12.410000 0.015343 0.000000 0.000000 0.000000 15 s 2.824000 0.075579 0.000000 0.000000 0.000000 15 s 0.797700 0.256875 1.000000 0.000000 0.000000 15 s 0.258100 0.497368 0.000000 1.000000 0.000000 15 s 0.089890 0.296133 0.000000 0.000000 1.000000 15 s 0.023630 1.000000 15 p 2.292000 1.000000 15 p 0.838000 1.000000 15 p 0.292000 1.000000 15 p 0.084800 1.000000 15 d 2.062000 0.577350 15 d 0.662000 0.577350 15 d 0.190000 0.577350 15 f 1.397000 0.258199 15 f 0.360000 0.258199 16 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 16 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 16 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 16 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 16 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 16 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 16 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 16 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 16 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 16 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 16 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 16 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 16 s 0.069590 1.000000 16 p 63.420000 0.006044 0.000000 0.000000 0.000000 16 p 14.660000 0.041799 0.000000 0.000000 0.000000 16 p 4.459000 0.161143 0.000000 0.000000 0.000000 16 p 1.531000 0.356731 1.000000 0.000000 0.000000 16 p 0.530200 0.448309 0.000000 1.000000 0.000000 16 p 0.175000 0.244940 0.000000 0.000000 1.000000 16 p 0.053480 1.000000 16 d 3.775000 0.577350 16 d 1.300000 0.577350 16 d 0.444000 0.577350 16 d 0.154000 0.577350 16 f 2.666000 0.258199 16 f 0.859000 0.258199 16 f 0.324000 0.258199 16 g 1.846000 0.097590 16 g 0.714000 0.097590 17 s 82.640000 0.002006 0.000000 0.000000 0.000000 17 s 12.410000 0.015343 0.000000 0.000000 0.000000 17 s 2.824000 0.075579 0.000000 0.000000 0.000000 17 s 0.797700 0.256875 1.000000 0.000000 0.000000 17 s 0.258100 0.497368 0.000000 1.000000 0.000000 17 s 0.089890 0.296133 0.000000 0.000000 1.000000 17 s 0.023630 1.000000 17 p 2.292000 1.000000 17 p 0.838000 1.000000 17 p 0.292000 1.000000 17 p 0.084800 1.000000 17 d 2.062000 0.577350 17 d 0.662000 0.577350 17 d 0.190000 0.577350 17 f 1.397000 0.258199 17 f 0.360000 0.258199 18 s 82.640000 0.002006 0.000000 0.000000 0.000000 18 s 12.410000 0.015343 0.000000 0.000000 0.000000 18 s 2.824000 0.075579 0.000000 0.000000 0.000000 18 s 0.797700 0.256875 1.000000 0.000000 0.000000 18 s 0.258100 0.497368 0.000000 1.000000 0.000000 18 s 0.089890 0.296133 0.000000 0.000000 1.000000 18 s 0.023630 1.000000 18 p 2.292000 1.000000 18 p 0.838000 1.000000 18 p 0.292000 1.000000 18 p 0.084800 1.000000 18 d 2.062000 0.577350 18 d 0.662000 0.577350 18 d 0.190000 0.577350 18 f 1.397000 0.258199 18 f 0.360000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 3 Library entry H P aug-cc-pVQZ selected for orbital group 3 Library entry H D aug-cc-pVQZ selected for orbital group 3 Library entry H F aug-cc-pVQZ selected for orbital group 3 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O2 0.00 1.378439935 3.695314083 -0.113721828 2 O3 8.00 3.135930584 -0.914926021 -2.623419851 3 H31 1.00 4.498825631 -1.737132630 -3.498990436 4 H32 1.00 3.442272196 -1.193445196 -0.824149247 5 O4 8.00 -3.602349006 2.328401478 -0.006999546 6 H41 1.00 -1.900905744 3.072173114 -0.060459898 7 H42 1.00 -4.756064600 3.726008905 -0.126609761 Bond lengths in Bohr (Angstrom) 2-3 1.816626122 2-4 1.846291640 5-6 1.857676891 5-7 1.816224874 ( 0.961317144) ( 0.977015461) ( 0.983040276) ( 0.961104813) Bond angles 3-2-4 106.07790594 6-5-7 105.77218906 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 465 NUMBER OF SYMMETRY AOS: 379 NUMBER OF CONTRACTIONS: 345 ( 345A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 30.49585626 Eigenvalues of metric 1 0.662E-04 0.706E-04 0.883E-04 0.959E-04 0.327E-03 0.338E-03 0.353E-03 0.571E-03 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -273.25790500279163 30.495856260110138 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 3 Library entry H P aug-cc-pVQZ selected for orbital group 3 Library entry H D aug-cc-pVQZ selected for orbital group 3 Library entry H F aug-cc-pVQZ selected for orbital group 3 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O2 0.00 1.378439935 3.695314083 -0.113721828 2 O3 8.00 3.135930584 -0.914926021 -2.623419851 3 H31 1.00 4.498825631 -1.737132630 -3.498990436 4 H32 1.00 3.442272196 -1.193445196 -0.824149247 5 O4 8.00 -3.602349006 2.328401478 -0.006999546 6 H41 1.00 -1.900905744 3.072173114 -0.060459898 7 H42 1.00 -4.756064600 3.726008905 -0.126609761 Bond lengths in Bohr (Angstrom) 2-3 1.816626122 2-4 1.846291640 5-6 1.857676891 5-7 1.816224874 ( 0.961317144) ( 0.977015461) ( 0.983040276) ( 0.961104813) Bond angles 3-2-4 106.07790594 6-5-7 105.77218906 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 465 NUMBER OF SYMMETRY AOS: 379 NUMBER OF CONTRACTIONS: 345 ( 345A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 30.49585626 Eigenvalues of metric 1 0.662E-04 0.706E-04 0.883E-04 0.959E-04 0.327E-03 0.338E-03 0.353E-03 0.571E-03 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 11.80 500 610 700 702 900 950 970 1001 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 12 90.79 700 1000 520 2100 701 4100 702 1001 5100 9000 GEOM BASIS MCVARS RHF GEOM EMBED MO GEOM BASIS EMBED MO POTENTIA 9001 5000 CHANGE-E PROJECT 4 2 8.53 8000 8001 PROGRAMS * TOTAL INT IBBA HF INT CPU TIMES * 34413.01 0.37 0.77 26874.42 5.96 REAL TIME * 34420.25 SEC DISK USED * 411.36 MB SF USED * 12.79 MB GA USED * 0.02 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) INTEGRAL THRESHOLDS: 1.00E-11 (Initial) 1.00E-11 (Final) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-10 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -446.39770807 156.326310 0.98456 3.37506 -6.48628 0 53.2 53.3 start 2 0.000D+00 0.533D-01 -454.89531075 196.178377 1.71614 0.00215 1.29208 1 49.0 102.3 diag 3 0.954D+00 0.276D-01 -456.31763893 175.249778 1.02301 0.21145 0.78726 2 44.7 147.0 diag 4 0.366D-01 0.409D-02 -456.36404595 178.228861 1.11468 0.35004 0.57269 3 42.6 189.6 diag 5 0.588D-02 0.150D-02 -456.36970355 177.018457 1.07347 0.34917 0.57650 4 41.9 231.5 diag 6 0.333D-02 0.331D-03 -456.37042966 177.165898 1.07754 0.35738 0.57146 5 39.9 271.4 diag 7 0.498D-03 0.989D-04 -456.37051572 177.165086 1.07654 0.36293 0.57011 6 38.6 310.0 diag 8 0.219D-03 0.265D-04 -456.37051909 177.158989 1.07724 0.36247 0.57035 7 37.0 347.1 orth 9 0.516D-04 0.914D-05 -456.37051958 177.159926 1.07718 0.36319 0.57045 8 35.3 382.4 diag 10 0.232D-04 0.184D-05 -456.37051963 177.160024 1.07728 0.36326 0.57052 9 32.9 415.3 diag 11 0.457D-05 0.432D-06 -456.37051957 177.160024 1.07728 0.36327 0.57054 0 29.8 445.1 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.370519570883 Nuclear energy -273.25790500 One-electron energy -271.69263477 Two-electron energy 88.58001181 Projector correction 0.8399E-05 Virial quotient -2.99707755 !RHF STATE 1.1 Dipole moment 1.07727659 0.36327433 0.57054351 Dipole moment /Debye 2.73798464 0.92329078 1.45008196 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.531877 -20.515167 -1.339580 -1.322724 -0.708333 -0.690874 -0.585547 -0.571374 -0.508837 -0.491992 11.1 12.1 0.043129 0.044618 HOMO 10.1 -0.491992 = -13.3878eV LUMO 11.1 0.043129 = 1.1736eV LUMO-HOMO 0.535121 = 14.5614eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 11.80 500 610 700 702 900 950 970 1001 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 13 93.29 700 1000 520 2100 701 4100 702 1001 5100 9000 GEOM BASIS MCVARS RHF GEOM EMBED MO GEOM BASIS EMBED MO POTENTIA 9001 5000 2101 CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CPU TIMES * 34858.27 445.27 0.37 0.77 26874.42 5.96 REAL TIME * 34865.67 SEC DISK USED * 411.36 MB SF USED * 12.79 MB GA USED * 0.02 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(1) = -456.37051957 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Integral-direct implementation by R. Lindh, M. Schuetz, and H.-J. Werner, 1997 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 335 ( 335 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 2680 Number of doubly external CSFs: 3592540 Total number of CSFs: 3595221 Length of J-op integral file: 0.00 MB Length of K-op integral file: 8.17 MB Length of 3-ext integral record: 0.00 MB Integral thresholds in DTRAF: 1.0D-10 (AO) 1.0D-10 (SO) 1.0D-11 (PROD) Paging enabled Number of operators formed in this pass: 36 Memory needed by dtraf: 8.09 MW Disk space for bucket sort: 19.30 MW D2EXT transformation finished. Total time: 121.69 sec (Integrals: 0.00 sec, Transformation: 121.40 sec, Sort: 0.28 sec) Reference energy: -456.37052798 MP2 singlet pair energy: -0.35960858 MP2 triplet pair energy: -0.19523815 MP2 correlation energy: -0.55484673 MP2 total energy: -456.92537471 SCS-MP2 correlation energy: -0.55301182 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.92353979 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.11720139 -0.56119557 -456.93172354 -0.00634884 0.00322398 0.11D-02 0.15D-02 1 1 292.91 170.18 2 1.12275364 -0.56176891 -456.93229688 -0.00057334 -0.00830516 0.20D-04 0.16D-03 2 2 588.90 234.27 3 1.12471310 -0.56185325 -456.93238122 -0.00008434 -0.00157097 0.97D-05 0.75D-05 3 3 884.98 255.65 4 1.12530036 -0.56185445 -456.93238243 -0.00000121 -0.00029927 0.60D-06 0.73D-06 4 4 1181.25 266.29 5 1.12541482 -0.56185042 -456.93237839 0.00000404 -0.00003815 0.18D-06 0.46D-07 5 5 1477.68 272.79 6 1.12545503 -0.56184662 -456.93237460 0.00000379 -0.00000961 0.16D-07 0.37D-08 6 6 1774.89 277.29 7 1.12546285 -0.56184616 -456.93237413 0.00000047 -0.00000047 0.12D-08 0.52D-09 6 1 2075.11 280.99 8 1.12546455 -0.56184608 -456.93237405 0.00000008 0.00000025 0.14D-09 0.63D-10 6 2 2372.13 283.31 Norm of t1 vector: 0.04396553 S-energy: -0.00000005 T1 diagnostic: 0.00777208 D1 diagnostic: 0.01659012 RESULTS ======= Reference energy -456.370527975137 CCSD singlet pair energy -0.385856121028 CCSD triplet pair energy -0.175989906572 CCSD correlation energy -0.561846079053 !CCSD total energy -456.932374054189 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 123.03 0.49 123.52 123.55 CCSD iterations 2249.23 10.21 2259.44 2266.46 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 10542219 Max. memory used in ccsd: 13632799 Max. memory used in cckext: 10936215 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 65.17 500 610 700 702 900 950 970 1001 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1380 S T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 13 93.29 700 1000 520 2100 701 4100 702 1001 5100 9000 GEOM BASIS MCVARS RHF GEOM EMBED MO GEOM BASIS EMBED MO POTENTIA 9001 5000 2101 CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD HF INT IBBA HF INT CPU TIMES * 37230.60 2372.33 445.27 0.37 0.77 26874.42 5.96 REAL TIME * 37255.92 SEC DISK USED * 1.23 GB SF USED * 319.91 MB GA USED * 0.02 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(1) = -456.93237405 AU SETTING CORRECT(1) = -0.06639811 AU SETTING FINAL_CORRECT(1) = -456.99877216 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 2.00000000 SETTING BASIS = AVQZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.475E-05 0.619E-05 0.887E-05 0.966E-05 0.108E-04 0.117E-04 0.136E-04 0.153E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 46.81 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 6 89.88 1000 520 4100 1001 9001 700 BASIS MCVARS EMBED MO BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD HF INT IBBA HF INT CPU TIMES * 37236.80 6.18 2372.33 445.27 0.37 0.77 26874.42 5.96 REAL TIME * 37262.35 SEC DISK USED * 1.23 GB SF USED * 319.91 MB GA USED * 0.03 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) INTEGRAL THRESHOLDS: 1.00E-12 (Initial) 1.00E-12 (Final) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-11 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -456.26960701 963.640366 1.42380 0.51861 0.18065 0 3775.0 3835.3 start 2 0.000D+00 0.266D-02 -456.39798718 946.565625 0.93418 0.30139 0.13843 1 3630.5 7465.8 diag 3 0.208D-02 0.146D-02 -456.43570139 953.874660 1.03112 0.35353 0.14505 2 3432.3 10898.1 diag 4 0.706D-03 0.179D-03 -456.43682957 953.294844 1.01975 0.34962 0.14257 3 3258.5 14156.6 diag 5 0.124D-03 0.397D-04 -456.43690996 953.345039 1.01732 0.34895 0.14331 4 3039.1 17195.7 diag 6 0.296D-04 0.109D-04 -456.43691664 953.338796 1.01633 0.34859 0.14264 5 2809.2 20004.9 diag 7 0.943D-05 0.516D-05 -456.43691757 953.339051 1.01651 0.34869 0.14301 6 2544.5 22549.4 diag 8 0.340D-05 0.122D-05 -456.43691768 953.340123 1.01643 0.34864 0.14298 7 2374.9 24924.4 diag 9 0.138D-05 0.237D-06 -456.43691768 953.339757 1.01641 0.34864 0.14299 0 1975.2 26899.6 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.436917679067 Nuclear energy 305.04693910 One-electron energy -1238.15373529 Two-electron energy 476.66987851 Virial quotient -1.00098665 !RHF STATE 1.1 Dipole moment 1.01641237 0.34864324 0.14298929 Dipole moment /Debye 2.58329334 0.88610470 0.36341872 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.577132 -20.571894 -20.561784 -20.561031 -20.550144 -20.541407 -1.375259 -1.360367 -1.356836 -1.347647 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337075 -1.326036 -0.748537 -0.732073 -0.726224 -0.711283 -0.702008 -0.697775 -0.628858 -0.621656 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598625 -0.587756 -0.578722 -0.553170 -0.524487 -0.522790 -0.512061 -0.508648 -0.500327 -0.485379 31.1 32.1 0.019792 0.031041 HOMO 30.1 -0.485379 = -13.2078eV LUMO 31.1 0.019792 = 0.5386eV LUMO-HOMO 0.505171 = 13.7464eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 46.81 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 7 111.76 1000 520 4100 1001 9001 700 2100 BASIS MCVARS EMBED MO BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD HF INT IBBA HF INT CPU TIMES * 64140.03 26903.23 6.18 2372.33 445.27 0.37 0.77 26874.42 5.96 REAL TIME * 64169.41 SEC DISK USED * 1.23 GB SF USED * 319.91 MB GA USED * 0.03 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(2) = -456.43691768 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841661 0.997801 1 O1 - 2 H11 0.734041 0.805314 1 O1 - 9 H32 0.061853 0.053025 1 O1 - 16 O6 0.046208 0.016680 1 O1 - 5 H21 0.040733 0.034596 1 O1 - 7 O3 0.024321 0.008999 2 H11 - 1 O1 0.734041 0.805314 2 H11 - 16 O6 0.122259 0.103199 3 H12 - 1 O1 0.841661 0.997801 4 O2 - 6 H22 0.831273 0.963266 4 O2 - 5 H21 0.815261 0.930640 4 O2 - 11 H41 0.088497 0.073430 4 O2 - 10 O4 0.035394 0.012888 5 H21 - 4 O2 0.815261 0.930640 5 H21 - 1 O1 0.040733 0.034596 6 H22 - 4 O2 0.831273 0.963266 6 H22 - 7 O3 0.021466 0.018421 7 O3 - 8 H31 0.847918 0.998259 7 O3 - 9 H32 0.791645 0.895841 7 O3 - 14 H51 0.044800 0.036958 7 O3 - 1 O1 0.024321 0.008999 7 O3 - 6 H22 0.021466 0.018421 8 H31 - 7 O3 0.847918 0.998259 9 H32 - 7 O3 0.791645 0.895841 9 H32 - 1 O1 0.061853 0.053025 10 O4 - 12 H42 0.849913 0.997875 10 O4 - 11 H41 0.772361 0.856341 10 O4 - 4 O2 0.035394 0.012888 10 O4 - 15 H52 0.032642 0.027339 10 O4 - 18 H62 0.025551 0.021953 11 H41 - 10 O4 0.772361 0.856341 11 H41 - 4 O2 0.088497 0.073430 12 H42 - 10 O4 0.849913 0.997875 13 O5 - 15 H52 0.829089 0.944197 13 O5 - 14 H51 0.820682 0.924701 13 O5 - 17 H61 0.070404 0.057727 13 O5 - 16 O6 0.029124 0.010547 14 H51 - 13 O5 0.820682 0.924701 14 H51 - 7 O3 0.044800 0.036958 15 H52 - 13 O5 0.829089 0.944197 15 H52 - 10 O4 0.032642 0.027339 16 O6 - 18 H62 0.826855 0.956163 16 O6 - 17 H61 0.788237 0.884946 16 O6 - 2 H11 0.122259 0.103199 16 O6 - 1 O1 0.046208 0.016680 16 O6 - 13 O5 0.029124 0.010547 17 H61 - 16 O6 0.788237 0.884946 17 H61 - 13 O5 0.070404 0.057727 18 H62 - 16 O6 0.826855 0.956163 18 H62 - 10 O4 0.025551 0.021953 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767696 2 H11 0.861464 3 H12 0.852320 4 O2 1.801489 5 H21 0.861723 6 H22 0.857996 7 O3 1.760973 8 H31 0.855702 9 H32 0.859251 10 O4 1.741683 11 H41 0.865444 12 H42 0.858382 13 O5 1.786467 14 H51 0.870256 15 H52 0.866265 16 O6 1.827717 17 H61 0.862690 18 H62 0.857756 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83477 4.93587 8.77065 -0.77065 2 H11 0.62780 0.62780 0.37220 3 H12 0.61571 0.61571 0.38429 4 O2 3.83358 4.89493 8.72851 -0.72851 5 H21 0.62814 0.62814 0.37186 6 H22 0.62317 0.62317 0.37683 7 O3 3.83765 4.91478 8.75243 -0.75243 8 H31 0.62013 0.62013 0.37987 9 H32 0.62484 0.62484 0.37516 10 O4 3.83682 4.92918 8.76600 -0.76600 11 H41 0.63318 0.63318 0.36682 12 H42 0.62368 0.62368 0.37632 13 O5 3.83364 4.89813 8.73177 -0.73177 14 H51 0.63980 0.63980 0.36020 15 H52 0.63430 0.63430 0.36570 16 O6 3.83260 4.89501 8.72761 -0.72761 17 H61 0.62945 0.62945 0.37055 18 H62 0.62285 0.62285 0.37715 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83481 1 O1 2p 1.44105 1.86892 1.62590 2 H11 1s 0.62780 3 H12 1s 0.61571 4 O2 1s 1.99998 4 O2 2s 1.83360 4 O2 2p 1.79740 1.75853 1.33900 5 H21 1s 0.62814 6 H22 1s 0.62317 7 O3 1s 1.99998 7 O3 2s 1.83767 7 O3 2p 1.65531 1.85865 1.40082 8 H31 1s 0.62013 9 H32 1s 0.62484 10 O4 1s 1.99998 10 O4 2s 1.83684 10 O4 2p 1.36921 1.58391 1.97607 11 H41 1s 0.63318 12 H42 1s 0.62368 13 O5 1s 1.99999 13 O5 2s 1.83365 13 O5 2p 1.42105 1.55542 1.92166 14 H51 1s 0.63980 15 H52 1s 0.63430 16 O6 1s 1.99998 16 O6 2s 1.83262 16 O6 2p 1.77562 1.55372 1.56566 17 H61 1s 0.62945 18 H62 1s 0.62285 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.555880 O3 7 2.000 2 1 -20.551778 O1 1 2.000 3 1 -20.542294 O2 4 2.000 4 1 -20.540447 O4 10 2.000 5 1 -20.532735 O6 16 2.000 6 1 -20.529292 O5 13 2.000 7 1 -0.977724 O4 10 1.985 8 1 -0.933855 O3 7 1.988 9 1 -0.901558 O5 13 2.000 10 1 -0.886547 O1 1 1.975 (other: 0.025) 11 1 -0.865450 O2 4 1.999 12 1 -0.863439 O6 16 2.000 13 1 -0.857950 O1 1 1.462 H11 2 0.526 14 1 -0.853081 O3 7 1.421 H32 9 0.576 15 1 -0.845472 O4 10 1.431 H41 11 0.565 16 1 -0.827775 O2 4 1.397 H21 5 0.599 17 1 -0.821836 O3 7 1.367 H31 8 0.618 18 1 -0.820345 O6 16 1.416 H61 17 0.581 19 1 -0.818876 O2 4 1.386 H22 6 0.608 20 1 -0.809405 O5 13 1.387 H51 14 0.610 21 1 -0.806947 O5 13 1.385 H52 15 0.612 22 1 -0.802524 O4 10 1.360 H42 12 0.620 23 1 -0.800920 O1 1 1.360 H12 3 0.608 H11 2 0.023 24 1 -0.799669 O6 16 1.385 H62 18 0.606 25 1 -0.699064 O1 1 1.960 H32 9 0.031 26 1 -0.682691 O2 4 1.937 H41 11 0.051 27 1 -0.672243 O6 16 1.912 H11 2 0.073 28 1 -0.649286 O3 7 1.968 H51 14 0.023 29 1 -0.587519 O5 13 1.948 H61 17 0.042 30 1 -0.570387 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 46.81 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 7 120.30 1000 520 4100 1001 9001 700 2100 BASIS MCVARS EMBED MO BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD HF INT IBBA HF INT CPU TIMES * 64140.77 0.73 26903.23 6.18 2372.33 445.27 0.37 0.77 26874.42 5.96 REAL TIME * 64170.23 SEC DISK USED * 1.23 GB SF USED * 319.91 MB GA USED * 0.03 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O3 H31 H32 O4 H41 H42 MOs in active region: 1.1 4.1 7.1 8.1 14.1 15.1 17.1 22.1 28.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Embedding using integral direct mode Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.475E-05 0.619E-05 0.887E-05 0.966E-05 0.108E-04 0.117E-04 0.136E-04 0.153E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.006000000 Number of functions on active atoms =344 Number of functions on enviorment atoms =688 Mulliken net orbital population of ALL AOs = 21.96624425 Mulliken net orbital population of active AOs = 0.13232479 Mulliken net opbital population on environment AOs = 21.83391946 Functions with sufficent density 1- 20 6 177 178 256 302 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 21- 40 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 41- 60 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 61- 80 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 81-100 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 101-120 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 121-140 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 141-160 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 161-180 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 181-200 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 201-220 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 221-240 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 241-260 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 261-280 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 281-300 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 301-320 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 321-340 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 341-355 680 681 682 683 684 685 686 687 688 772 818 865 866 944 990 Keeping basis centres : 1 [O] 4 [O] 5 [H] 6 [H] 7 [O] 8 [H] 9 [H] 10 [O] 11 [H] 12 [H] 14 [H] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 6 177 178 256 302 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 21- 40 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 41- 60 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 61- 80 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 81-100 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 101-120 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 121-140 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 141-160 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 161-180 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 181-200 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 201-220 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 221-240 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 241-260 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 261-280 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 281-300 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 301-320 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 321-340 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 341-355 680 681 682 683 684 685 686 687 688 772 818 865 866 944 990 Number of functions is being trimmed from1032 to 355 Trimmed basis set is: Basis set: RE-BASIS Basis size: 355 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 0.069590 1.000000 2 s 61420.000000 0.000000 2 s 9199.000000 0.000000 2 s 2091.000000 0.000000 2 s 590.900000 0.000000 2 s 192.300000 0.000000 2 s 69.320000 0.000000 2 s 26.970000 0.000000 2 s 11.100000 0.000000 2 s 4.682000 0.000000 2 s 1.428000 0.000000 2 s 0.554700 0.000000 2 s 0.206700 1.000000 2 s 0.069590 1.000000 3 s 82.640000 0.000000 3 s 12.410000 0.000000 3 s 2.824000 0.000000 3 s 0.797700 0.000000 3 s 0.258100 0.000000 3 s 0.089890 1.000000 4 s 82.640000 0.000000 4 s 12.410000 0.000000 4 s 2.824000 0.000000 4 s 0.797700 0.000000 4 s 0.258100 0.000000 4 s 0.089890 1.000000 5 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 5 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 5 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 5 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 5 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 5 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 5 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 5 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 5 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 5 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 5 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 5 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 5 s 0.069590 1.000000 5 p 63.420000 0.006044 0.000000 0.000000 0.000000 5 p 14.660000 0.041799 0.000000 0.000000 0.000000 5 p 4.459000 0.161143 0.000000 0.000000 0.000000 5 p 1.531000 0.356731 1.000000 0.000000 0.000000 5 p 0.530200 0.448309 0.000000 1.000000 0.000000 5 p 0.175000 0.244940 0.000000 0.000000 1.000000 5 p 0.053480 1.000000 5 d 3.775000 0.577350 5 d 1.300000 0.577350 5 d 0.444000 0.577350 5 d 0.154000 0.577350 5 f 2.666000 0.258199 5 f 0.859000 0.258199 5 f 0.324000 0.258199 5 g 1.846000 0.097590 5 g 0.714000 0.097590 6 s 82.640000 0.002006 0.000000 0.000000 0.000000 6 s 12.410000 0.015343 0.000000 0.000000 0.000000 6 s 2.824000 0.075579 0.000000 0.000000 0.000000 6 s 0.797700 0.256875 1.000000 0.000000 0.000000 6 s 0.258100 0.497368 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0.258100 0.497368 0.000000 1.000000 0.000000 14 s 0.089890 0.296133 0.000000 0.000000 1.000000 14 s 0.023630 1.000000 14 p 2.292000 1.000000 14 p 0.838000 1.000000 14 p 0.292000 1.000000 14 p 0.084800 1.000000 14 d 2.062000 0.577350 14 d 0.662000 0.577350 14 d 0.190000 0.577350 14 f 1.397000 0.258199 14 f 0.360000 0.258199 15 s 82.640000 0.002006 0.000000 0.000000 0.000000 15 s 12.410000 0.015343 0.000000 0.000000 0.000000 15 s 2.824000 0.075579 0.000000 0.000000 0.000000 15 s 0.797700 0.256875 1.000000 0.000000 0.000000 15 s 0.258100 0.497368 0.000000 1.000000 0.000000 15 s 0.089890 0.296133 0.000000 0.000000 1.000000 15 s 0.023630 1.000000 15 p 2.292000 1.000000 15 p 0.838000 1.000000 15 p 0.292000 1.000000 15 p 0.084800 1.000000 15 d 2.062000 0.577350 15 d 0.662000 0.577350 15 d 0.190000 0.577350 15 f 1.397000 0.258199 15 f 0.360000 0.258199 16 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 16 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 16 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 16 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 16 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 16 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 16 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 16 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 16 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 16 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 16 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 16 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 16 s 0.069590 1.000000 16 p 63.420000 0.006044 0.000000 0.000000 0.000000 16 p 14.660000 0.041799 0.000000 0.000000 0.000000 16 p 4.459000 0.161143 0.000000 0.000000 0.000000 16 p 1.531000 0.356731 1.000000 0.000000 0.000000 16 p 0.530200 0.448309 0.000000 1.000000 0.000000 16 p 0.175000 0.244940 0.000000 0.000000 1.000000 16 p 0.053480 1.000000 16 d 3.775000 0.577350 16 d 1.300000 0.577350 16 d 0.444000 0.577350 16 d 0.154000 0.577350 16 f 2.666000 0.258199 16 f 0.859000 0.258199 16 f 0.324000 0.258199 16 g 1.846000 0.097590 16 g 0.714000 0.097590 17 s 82.640000 0.002006 0.000000 0.000000 0.000000 17 s 12.410000 0.015343 0.000000 0.000000 0.000000 17 s 2.824000 0.075579 0.000000 0.000000 0.000000 17 s 0.797700 0.256875 1.000000 0.000000 0.000000 17 s 0.258100 0.497368 0.000000 1.000000 0.000000 17 s 0.089890 0.296133 0.000000 0.000000 1.000000 17 s 0.023630 1.000000 17 p 2.292000 1.000000 17 p 0.838000 1.000000 17 p 0.292000 1.000000 17 p 0.084800 1.000000 17 d 2.062000 0.577350 17 d 0.662000 0.577350 17 d 0.190000 0.577350 17 f 1.397000 0.258199 17 f 0.360000 0.258199 18 s 82.640000 0.002006 0.000000 0.000000 0.000000 18 s 12.410000 0.015343 0.000000 0.000000 0.000000 18 s 2.824000 0.075579 0.000000 0.000000 0.000000 18 s 0.797700 0.256875 1.000000 0.000000 0.000000 18 s 0.258100 0.497368 0.000000 1.000000 0.000000 18 s 0.089890 0.296133 0.000000 0.000000 1.000000 18 s 0.023630 1.000000 18 p 2.292000 1.000000 18 p 0.838000 1.000000 18 p 0.292000 1.000000 18 p 0.084800 1.000000 18 d 2.062000 0.577350 18 d 0.662000 0.577350 18 d 0.190000 0.577350 18 f 1.397000 0.258199 18 f 0.360000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 3 Library entry H P aug-cc-pVQZ selected for orbital group 3 Library entry H D aug-cc-pVQZ selected for orbital group 3 Library entry H F aug-cc-pVQZ selected for orbital group 3 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 0.00 2.872302451 -0.739837226 2.587473481 2 O2 0.00 1.378439935 3.695314083 -0.113721828 3 H21 0.00 2.070708975 2.651580550 1.227452707 4 H22 0.00 2.064068477 2.891071211 -1.605148488 5 O3 8.00 3.135930584 -0.914926021 -2.623419851 6 H31 1.00 4.498825631 -1.737132630 -3.498990436 7 H32 1.00 3.442272196 -1.193445196 -0.824149247 8 O4 8.00 -3.602349006 2.328401478 -0.006999546 9 H41 1.00 -1.900905744 3.072173114 -0.060459898 10 H42 1.00 -4.756064600 3.726008905 -0.126609761 11 H51 0.00 -0.415921161 -1.962442786 -2.953335797 12 H52 0.00 -2.946419399 -0.715571253 -2.334524191 13 O6 0.00 -1.929325336 -2.162116917 2.694734336 14 H61 0.00 -2.073694742 -2.741486160 0.942434764 15 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 2-3 1.835038214 2-4 1.827907705 5-6 1.816626122 5-7 1.846291640 8-9 1.857676891 ( 0.971060404) ( 0.967287101) ( 0.961317144) ( 0.977015461) ( 0.983040276) 8-10 1.816224874 13-14 1.851233382 13-15 1.830678416 ( 0.961104813) ( 0.979630518) ( 0.968753298) Bond angles 3- 2- 4 101.80474077 6- 5- 7 106.07790594 9- 8-10 105.77218906 14-13-15 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 527 NUMBER OF SYMMETRY AOS: 441 NUMBER OF CONTRACTIONS: 355 ( 355A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 30.49585626 Eigenvalues of metric 1 0.626E-04 0.673E-04 0.795E-04 0.852E-04 0.257E-03 0.288E-03 0.324E-03 0.398E-03 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -273.25790500275718 30.495856260110138 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 3 Library entry H P aug-cc-pVQZ selected for orbital group 3 Library entry H D aug-cc-pVQZ selected for orbital group 3 Library entry H F aug-cc-pVQZ selected for orbital group 3 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 0.00 2.872302451 -0.739837226 2.587473481 2 O2 0.00 1.378439935 3.695314083 -0.113721828 3 H21 0.00 2.070708975 2.651580550 1.227452707 4 H22 0.00 2.064068477 2.891071211 -1.605148488 5 O3 8.00 3.135930584 -0.914926021 -2.623419851 6 H31 1.00 4.498825631 -1.737132630 -3.498990436 7 H32 1.00 3.442272196 -1.193445196 -0.824149247 8 O4 8.00 -3.602349006 2.328401478 -0.006999546 9 H41 1.00 -1.900905744 3.072173114 -0.060459898 10 H42 1.00 -4.756064600 3.726008905 -0.126609761 11 H51 0.00 -0.415921161 -1.962442786 -2.953335797 12 H52 0.00 -2.946419399 -0.715571253 -2.334524191 13 O6 0.00 -1.929325336 -2.162116917 2.694734336 14 H61 0.00 -2.073694742 -2.741486160 0.942434764 15 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 2-3 1.835038214 2-4 1.827907705 5-6 1.816626122 5-7 1.846291640 8-9 1.857676891 ( 0.971060404) ( 0.967287101) ( 0.961317144) ( 0.977015461) ( 0.983040276) 8-10 1.816224874 13-14 1.851233382 13-15 1.830678416 ( 0.961104813) ( 0.979630518) ( 0.968753298) Bond angles 3- 2- 4 101.80474077 6- 5- 7 106.07790594 9- 8-10 105.77218906 14-13-15 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 527 NUMBER OF SYMMETRY AOS: 441 NUMBER OF CONTRACTIONS: 355 ( 355A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 30.49585626 Eigenvalues of metric 1 0.626E-04 0.673E-04 0.795E-04 0.852E-04 0.257E-03 0.288E-03 0.324E-03 0.398E-03 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 12.09 500 610 700 702 900 950 970 1002 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 13 155.01 1000 520 4100 1001 700 2100 701 702 1002 5100 BASIS MCVARS EMBED MO BASIS GEOM RHF GEOM GEOM BASIS EMBED MO 9000 9001 5000 POTENTIA CHANGE-E PROJECT 4 2 8.53 8000 8001 PROGRAMS * TOTAL INT IBBA HF INT CCSD HF INT IBBA HF INT CPU TIMES * 71665.53 0.50 0.73 26903.23 6.18 2372.33 445.27 0.37 0.77 26874.42 5.96 REAL TIME * 71696.43 SEC DISK USED * 1.23 GB SF USED * 319.91 MB GA USED * 0.03 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) INTEGRAL THRESHOLDS: 1.00E-11 (Initial) 1.00E-11 (Final) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-10 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -443.26891336 146.893735 6.05823 2.56721 -11.95717 0 59.0 59.1 start 2 0.000D+00 0.546D-01 -450.51083560 202.282110 -14.49599 7.99628 8.24745 1 54.6 113.7 diag 3 0.119D+01 0.406D-01 -453.39153975 172.423714 18.27762 -9.74490 -4.28178 2 49.8 163.4 diag 4 0.368D-01 0.211D-01 -456.13106334 182.104207 1.11419 0.32385 0.57176 3 49.6 213.1 diag 5 0.232D-01 0.105D-01 -456.34343177 177.341576 0.92820 0.42217 0.60542 4 48.2 261.3 diag 6 0.709D-02 0.392D-02 -456.37978462 177.857466 1.02395 0.44620 0.53749 5 47.8 309.1 diag 7 0.495D-02 0.151D-02 -456.38634949 176.929557 1.05283 0.40827 0.53422 6 46.9 356.0 diag 8 0.220D-02 0.308D-03 -456.38668296 176.963880 1.06197 0.40844 0.53109 7 45.4 401.4 orth 9 0.603D-03 0.797D-04 -456.38670728 176.933844 1.06528 0.40491 0.53069 8 43.2 444.6 diag 10 0.121D-03 0.271D-04 -456.38671026 176.927433 1.06564 0.40456 0.53060 9 41.6 486.3 diag 11 0.453D-04 0.514D-05 -456.38671041 176.925295 1.06571 0.40443 0.53055 9 39.0 525.3 diag 12 0.102D-04 0.486D-06 -456.38671047 176.925352 1.06568 0.40443 0.53055 9 34.4 559.7 diag 13 0.795D-06 0.112D-06 -456.38671042 176.925322 1.06568 0.40442 0.53055 0 30.6 590.3 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.386710419917 Nuclear energy -273.25790500 One-electron energy -271.59147100 Two-electron energy 88.46266077 Projector correction 0.4807E-05 Virial quotient -2.99887028 !RHF STATE 1.1 Dipole moment 1.06568088 0.40442170 0.53055313 Dipole moment /Debye 2.70851320 1.02787010 1.34844324 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.538198 -20.530191 -1.343151 -1.331334 -0.711439 -0.698815 -0.588533 -0.578946 -0.512129 -0.500339 11.1 12.1 0.037137 0.040015 HOMO 10.1 -0.500339 = -13.6149eV LUMO 11.1 0.037137 = 1.0105eV LUMO-HOMO 0.537476 = 14.6255eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 12.09 500 610 700 702 900 950 970 1002 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 14 157.65 1000 520 4100 1001 700 2100 701 702 1002 5100 BASIS MCVARS EMBED MO BASIS GEOM RHF GEOM GEOM BASIS EMBED MO 9000 9001 5000 2101 POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD HF INT IBBA HF CPU TIMES * 72255.99 590.47 0.50 0.73 26903.23 6.18 2372.33 445.27 0.37 0.77 26874.42 REAL TIME * 72287.08 SEC DISK USED * 1.23 GB SF USED * 319.91 MB GA USED * 0.03 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(2) = -456.38671042 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Integral-direct implementation by R. Lindh, M. Schuetz, and H.-J. Werner, 1997 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 345 ( 345 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 2760 Number of doubly external CSFs: 3810180 Total number of CSFs: 3812941 Length of J-op integral file: 0.00 MB Length of K-op integral file: 8.65 MB Length of 3-ext integral record: 0.00 MB Integral thresholds in DTRAF: 1.0D-10 (AO) 1.0D-10 (SO) 1.0D-11 (PROD) Paging enabled Number of operators formed in this pass: 36 Memory needed by dtraf: 8.29 MW Disk space for bucket sort: 20.44 MW D2EXT transformation finished. Total time: 134.42 sec (Integrals: 0.00 sec, Transformation: 134.12 sec, Sort: 0.30 sec) Reference energy: -456.38671523 MP2 singlet pair energy: -0.36137676 MP2 triplet pair energy: -0.19644128 MP2 correlation energy: -0.55781804 MP2 total energy: -456.94453327 SCS-MP2 correlation energy: -0.55588224 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.94259747 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.11862379 -0.56358039 -456.95029562 -0.00576235 0.00402569 0.12D-02 0.16D-02 1 1 323.75 188.03 2 1.12431978 -0.56413396 -456.95084919 -0.00055358 -0.00845559 0.20D-04 0.17D-03 2 2 651.42 259.14 3 1.12634140 -0.56422407 -456.95093931 -0.00009011 -0.00161120 0.98D-05 0.78D-05 3 3 979.21 282.85 4 1.12694619 -0.56422577 -456.95094100 -0.00000170 -0.00030933 0.57D-06 0.76D-06 4 4 1307.26 294.81 5 1.12706177 -0.56422185 -456.95093708 0.00000393 -0.00003894 0.18D-06 0.47D-07 5 5 1635.13 302.45 6 1.12710221 -0.56421801 -456.95093324 0.00000383 -0.00000991 0.16D-07 0.37D-08 6 6 1963.08 307.14 7 1.12710999 -0.56421756 -456.95093279 0.00000045 -0.00000046 0.12D-08 0.52D-09 6 1 2291.30 310.55 8 1.12711174 -0.56421748 -456.95093271 0.00000008 0.00000028 0.14D-09 0.60D-10 6 2 2619.79 313.07 Norm of t1 vector: 0.04434893 S-energy: -0.00000019 T1 diagnostic: 0.00783986 D1 diagnostic: 0.01679228 RESULTS ======= Reference energy -456.386715230373 CCSD singlet pair energy -0.387675491262 CCSD triplet pair energy -0.176541792949 CCSD correlation energy -0.564217478515 !CCSD total energy -456.950932708888 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 135.90 0.51 136.41 136.41 CCSD iterations 2484.03 10.33 2494.36 2504.56 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 11174179 Max. memory used in ccsd: 14453639 Max. memory used in cckext: 11603042 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 68.60 500 610 700 702 900 950 970 1002 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1380 S T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 14 157.65 1000 520 4100 1001 700 2100 701 702 1002 5100 BASIS MCVARS EMBED MO BASIS GEOM RHF GEOM GEOM BASIS EMBED MO 9000 9001 5000 2101 POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD HF INT IBBA HF INT CCSD HF INT IBBA CPU TIMES * 74875.99 2620.00 590.47 0.50 0.73 26903.23 6.18 2372.33 445.27 0.37 0.77 REAL TIME * 74928.31 SEC DISK USED * 1.48 GB SF USED * 338.89 MB GA USED * 0.03 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(2) = -456.95093271 AU SETTING CORRECT(2) = -0.05020726 AU SETTING FINAL_CORRECT(2) = -457.00113997 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 3.00000000 SETTING BASIS = AVQZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.475E-05 0.619E-05 0.887E-05 0.966E-05 0.108E-04 0.117E-04 0.136E-04 0.153E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 46.95 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 7 154.04 1000 520 4100 1001 1002 9001 700 BASIS MCVARS EMBED MO BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD HF INT IBBA HF INT CCSD HF INT CPU TIMES * 74882.19 6.20 2620.00 590.47 0.50 0.73 26903.23 6.18 2372.33 445.27 0.37 REAL TIME * 74934.76 SEC DISK USED * 1.48 GB SF USED * 338.89 MB GA USED * 0.03 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) INTEGRAL THRESHOLDS: 1.00E-12 (Initial) 1.00E-12 (Final) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-11 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -456.26960701 963.640366 1.42380 0.51861 0.18065 0 3774.1 3834.4 start 2 0.000D+00 0.266D-02 -456.39798718 946.565625 0.93418 0.30139 0.13843 1 3630.9 7465.3 diag 3 0.208D-02 0.146D-02 -456.43570139 953.874660 1.03112 0.35353 0.14505 2 3430.0 10895.4 diag 4 0.706D-03 0.179D-03 -456.43682957 953.294844 1.01975 0.34962 0.14257 3 3257.0 14152.4 diag 5 0.124D-03 0.397D-04 -456.43690996 953.345039 1.01732 0.34895 0.14331 4 3039.2 17191.6 diag 6 0.296D-04 0.109D-04 -456.43691664 953.338796 1.01633 0.34859 0.14264 5 2808.8 20000.4 diag 7 0.943D-05 0.516D-05 -456.43691757 953.339051 1.01651 0.34869 0.14301 6 2552.7 22553.1 diag 8 0.340D-05 0.122D-05 -456.43691768 953.340123 1.01643 0.34864 0.14298 7 2381.9 24935.0 diag 9 0.138D-05 0.237D-06 -456.43691768 953.339757 1.01641 0.34864 0.14299 0 1975.5 26910.5 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.436917679046 Nuclear energy 305.04693910 One-electron energy -1238.15373529 Two-electron energy 476.66987851 Virial quotient -1.00098665 !RHF STATE 1.1 Dipole moment 1.01641237 0.34864324 0.14298929 Dipole moment /Debye 2.58329334 0.88610470 0.36341872 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.577132 -20.571894 -20.561784 -20.561031 -20.550144 -20.541407 -1.375259 -1.360367 -1.356836 -1.347647 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337075 -1.326036 -0.748537 -0.732073 -0.726224 -0.711283 -0.702008 -0.697775 -0.628858 -0.621656 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598625 -0.587756 -0.578722 -0.553170 -0.524487 -0.522790 -0.512061 -0.508648 -0.500327 -0.485379 31.1 32.1 0.019792 0.031041 HOMO 30.1 -0.485379 = -13.2078eV LUMO 31.1 0.019792 = 0.5386eV LUMO-HOMO 0.505171 = 13.7464eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 46.95 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 8 175.92 1000 520 4100 1001 1002 9001 700 2100 BASIS MCVARS EMBED MO BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD HF INT IBBA HF INT CCSD HF CPU TIMES * 101796.32 26914.13 6.20 2620.00 590.47 0.50 0.73 26903.23 6.18 2372.33 445.27 REAL TIME * 101853.53 SEC DISK USED * 1.48 GB SF USED * 338.89 MB GA USED * 0.03 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(3) = -456.43691768 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841661 0.997801 1 O1 - 2 H11 0.734041 0.805314 1 O1 - 9 H32 0.061853 0.053025 1 O1 - 16 O6 0.046208 0.016680 1 O1 - 5 H21 0.040733 0.034596 1 O1 - 7 O3 0.024321 0.008999 2 H11 - 1 O1 0.734041 0.805314 2 H11 - 16 O6 0.122259 0.103199 3 H12 - 1 O1 0.841661 0.997801 4 O2 - 6 H22 0.831273 0.963266 4 O2 - 5 H21 0.815261 0.930640 4 O2 - 11 H41 0.088497 0.073430 4 O2 - 10 O4 0.035394 0.012888 5 H21 - 4 O2 0.815261 0.930640 5 H21 - 1 O1 0.040733 0.034596 6 H22 - 4 O2 0.831273 0.963266 6 H22 - 7 O3 0.021466 0.018421 7 O3 - 8 H31 0.847918 0.998259 7 O3 - 9 H32 0.791645 0.895841 7 O3 - 14 H51 0.044800 0.036958 7 O3 - 1 O1 0.024321 0.008999 7 O3 - 6 H22 0.021466 0.018421 8 H31 - 7 O3 0.847918 0.998259 9 H32 - 7 O3 0.791645 0.895841 9 H32 - 1 O1 0.061853 0.053025 10 O4 - 12 H42 0.849913 0.997875 10 O4 - 11 H41 0.772361 0.856341 10 O4 - 4 O2 0.035394 0.012888 10 O4 - 15 H52 0.032642 0.027339 10 O4 - 18 H62 0.025551 0.021953 11 H41 - 10 O4 0.772361 0.856341 11 H41 - 4 O2 0.088497 0.073430 12 H42 - 10 O4 0.849913 0.997875 13 O5 - 15 H52 0.829089 0.944197 13 O5 - 14 H51 0.820682 0.924701 13 O5 - 17 H61 0.070404 0.057727 13 O5 - 16 O6 0.029124 0.010547 14 H51 - 13 O5 0.820682 0.924701 14 H51 - 7 O3 0.044800 0.036958 15 H52 - 13 O5 0.829089 0.944197 15 H52 - 10 O4 0.032642 0.027339 16 O6 - 18 H62 0.826855 0.956163 16 O6 - 17 H61 0.788237 0.884946 16 O6 - 2 H11 0.122259 0.103199 16 O6 - 1 O1 0.046208 0.016680 16 O6 - 13 O5 0.029124 0.010547 17 H61 - 16 O6 0.788237 0.884946 17 H61 - 13 O5 0.070404 0.057727 18 H62 - 16 O6 0.826855 0.956163 18 H62 - 10 O4 0.025551 0.021953 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767696 2 H11 0.861464 3 H12 0.852320 4 O2 1.801489 5 H21 0.861723 6 H22 0.857996 7 O3 1.760973 8 H31 0.855702 9 H32 0.859251 10 O4 1.741683 11 H41 0.865444 12 H42 0.858382 13 O5 1.786467 14 H51 0.870256 15 H52 0.866265 16 O6 1.827717 17 H61 0.862690 18 H62 0.857756 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83477 4.93587 8.77065 -0.77065 2 H11 0.62780 0.62780 0.37220 3 H12 0.61571 0.61571 0.38429 4 O2 3.83358 4.89493 8.72851 -0.72851 5 H21 0.62814 0.62814 0.37186 6 H22 0.62317 0.62317 0.37683 7 O3 3.83765 4.91478 8.75243 -0.75243 8 H31 0.62013 0.62013 0.37987 9 H32 0.62484 0.62484 0.37516 10 O4 3.83682 4.92918 8.76600 -0.76600 11 H41 0.63318 0.63318 0.36682 12 H42 0.62368 0.62368 0.37632 13 O5 3.83364 4.89813 8.73177 -0.73177 14 H51 0.63980 0.63980 0.36020 15 H52 0.63430 0.63430 0.36570 16 O6 3.83260 4.89501 8.72761 -0.72761 17 H61 0.62945 0.62945 0.37055 18 H62 0.62285 0.62285 0.37715 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83481 1 O1 2p 1.44105 1.86892 1.62590 2 H11 1s 0.62780 3 H12 1s 0.61571 4 O2 1s 1.99998 4 O2 2s 1.83360 4 O2 2p 1.79740 1.75853 1.33900 5 H21 1s 0.62814 6 H22 1s 0.62317 7 O3 1s 1.99998 7 O3 2s 1.83767 7 O3 2p 1.65531 1.85865 1.40082 8 H31 1s 0.62013 9 H32 1s 0.62484 10 O4 1s 1.99998 10 O4 2s 1.83684 10 O4 2p 1.36921 1.58391 1.97607 11 H41 1s 0.63318 12 H42 1s 0.62368 13 O5 1s 1.99999 13 O5 2s 1.83365 13 O5 2p 1.42105 1.55542 1.92166 14 H51 1s 0.63980 15 H52 1s 0.63430 16 O6 1s 1.99998 16 O6 2s 1.83262 16 O6 2p 1.77562 1.55372 1.56566 17 H61 1s 0.62945 18 H62 1s 0.62285 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.555880 O3 7 2.000 2 1 -20.551778 O1 1 2.000 3 1 -20.542294 O2 4 2.000 4 1 -20.540447 O4 10 2.000 5 1 -20.532735 O6 16 2.000 6 1 -20.529292 O5 13 2.000 7 1 -0.977724 O4 10 1.985 8 1 -0.933855 O3 7 1.988 9 1 -0.901558 O5 13 2.000 10 1 -0.886547 O1 1 1.975 (other: 0.025) 11 1 -0.865450 O2 4 1.999 12 1 -0.863439 O6 16 2.000 13 1 -0.857950 O1 1 1.462 H11 2 0.526 14 1 -0.853081 O3 7 1.421 H32 9 0.576 15 1 -0.845472 O4 10 1.431 H41 11 0.565 16 1 -0.827775 O2 4 1.397 H21 5 0.599 17 1 -0.821836 O3 7 1.367 H31 8 0.618 18 1 -0.820345 O6 16 1.416 H61 17 0.581 19 1 -0.818876 O2 4 1.386 H22 6 0.608 20 1 -0.809405 O5 13 1.387 H51 14 0.610 21 1 -0.806947 O5 13 1.385 H52 15 0.612 22 1 -0.802524 O4 10 1.360 H42 12 0.620 23 1 -0.800920 O1 1 1.360 H12 3 0.608 H11 2 0.023 24 1 -0.799669 O6 16 1.385 H62 18 0.606 25 1 -0.699064 O1 1 1.960 H32 9 0.031 26 1 -0.682691 O2 4 1.937 H41 11 0.051 27 1 -0.672243 O6 16 1.912 H11 2 0.073 28 1 -0.649286 O3 7 1.968 H51 14 0.023 29 1 -0.587519 O5 13 1.948 H61 17 0.042 30 1 -0.570387 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 46.95 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 8 184.46 1000 520 4100 1001 1002 9001 700 2100 BASIS MCVARS EMBED MO BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD HF INT IBBA HF INT CCSD CPU TIMES * 101797.05 0.73 26914.13 6.20 2620.00 590.47 0.50 0.73 26903.23 6.18 2372.33 REAL TIME * 101854.35 SEC DISK USED * 1.48 GB SF USED * 338.89 MB GA USED * 0.03 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O3 H31 H32 O4 H41 H42 MOs in active region: 1.1 4.1 7.1 8.1 14.1 15.1 17.1 22.1 28.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Embedding using integral direct mode Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.475E-05 0.619E-05 0.887E-05 0.966E-05 0.108E-04 0.117E-04 0.136E-04 0.153E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.005000000 Number of functions on active atoms =344 Number of functions on enviorment atoms =688 Mulliken net orbital population of ALL AOs = 21.96624426 Mulliken net orbital population of active AOs = 0.13232480 Mulliken net opbital population on environment AOs = 21.83391947 Functions with sufficent density 1- 20 6 18 84 177 178 256 302 345 346 347 348 349 350 351 352 353 354 355 356 357 21- 40 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 41- 60 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 61- 80 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 81-100 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 101-120 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 121-140 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 141-160 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 161-180 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 181-200 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 201-220 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 221-240 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 241-260 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 261-280 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 281-300 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 301-320 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 321-340 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 341-358 678 679 680 681 682 683 684 685 686 687 688 694 772 818 865 866 944 990 Keeping basis centres : 1 [O] 2 [H] 4 [O] 5 [H] 6 [H] 7 [O] 8 [H] 9 [H] 10 [O] 11 [H] 12 [H] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 6 16 17 18 84 177 178 256 302 345 346 347 348 349 350 351 352 353 354 355 21- 40 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 41- 60 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 61- 80 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 81-100 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 101-120 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 121-140 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 141-160 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 161-180 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 181-200 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 201-220 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 221-240 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 241-260 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 261-280 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 281-300 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 301-320 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 321-340 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 341-360 676 677 678 679 680 681 682 683 684 685 686 687 688 694 772 818 865 866 944 990 Number of functions is being trimmed from1032 to 360 Trimmed basis set is: Basis set: RE-BASIS Basis size: 360 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 0.069590 1.000000 1 p 63.420000 0.000000 1 p 14.660000 0.000000 1 p 4.459000 0.000000 1 p 1.531000 0.000000 1 p 0.530200 0.000000 1 p 0.175000 1.000000 2 s 82.640000 0.000000 2 s 12.410000 0.000000 2 s 2.824000 0.000000 2 s 0.797700 0.000000 2 s 0.258100 0.000000 2 s 0.089890 1.000000 3 s 61420.000000 0.000000 3 s 9199.000000 0.000000 3 s 2091.000000 0.000000 3 s 590.900000 0.000000 3 s 192.300000 0.000000 3 s 69.320000 0.000000 3 s 26.970000 0.000000 3 s 11.100000 0.000000 3 s 4.682000 0.000000 3 s 1.428000 0.000000 3 s 0.554700 0.000000 3 s 0.206700 1.000000 3 s 0.069590 1.000000 4 s 82.640000 0.000000 4 s 12.410000 0.000000 4 s 2.824000 0.000000 4 s 0.797700 0.000000 4 s 0.258100 0.000000 4 s 0.089890 1.000000 5 s 82.640000 0.000000 5 s 12.410000 0.000000 5 s 2.824000 0.000000 5 s 0.797700 0.000000 5 s 0.258100 0.000000 5 s 0.089890 1.000000 6 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 6 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 6 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 6 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 6 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 6 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 6 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 6 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 6 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 6 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 6 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 6 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 6 s 0.069590 1.000000 6 p 63.420000 0.006044 0.000000 0.000000 0.000000 6 p 14.660000 0.041799 0.000000 0.000000 0.000000 6 p 4.459000 0.161143 0.000000 0.000000 0.000000 6 p 1.531000 0.356731 1.000000 0.000000 0.000000 6 p 0.530200 0.448309 0.000000 1.000000 0.000000 6 p 0.175000 0.244940 0.000000 0.000000 1.000000 6 p 0.053480 1.000000 6 d 3.775000 0.577350 6 d 1.300000 0.577350 6 d 0.444000 0.577350 6 d 0.154000 0.577350 6 f 2.666000 0.258199 6 f 0.859000 0.258199 6 f 0.324000 0.258199 6 g 1.846000 0.097590 6 g 0.714000 0.097590 7 s 82.640000 0.002006 0.000000 0.000000 0.000000 7 s 12.410000 0.015343 0.000000 0.000000 0.000000 7 s 2.824000 0.075579 0.000000 0.000000 0.000000 7 s 0.797700 0.256875 1.000000 0.000000 0.000000 7 s 0.258100 0.497368 0.000000 1.000000 0.000000 7 s 0.089890 0.296133 0.000000 0.000000 1.000000 7 s 0.023630 1.000000 7 p 2.292000 1.000000 7 p 0.838000 1.000000 7 p 0.292000 1.000000 7 p 0.084800 1.000000 7 d 2.062000 0.577350 7 d 0.662000 0.577350 7 d 0.190000 0.577350 7 f 1.397000 0.258199 7 f 0.360000 0.258199 8 s 82.640000 0.002006 0.000000 0.000000 0.000000 8 s 12.410000 0.015343 0.000000 0.000000 0.000000 8 s 2.824000 0.075579 0.000000 0.000000 0.000000 8 s 0.797700 0.256875 1.000000 0.000000 0.000000 8 s 0.258100 0.497368 0.000000 1.000000 0.000000 8 s 0.089890 0.296133 0.000000 0.000000 1.000000 8 s 0.023630 1.000000 8 p 2.292000 1.000000 8 p 0.838000 1.000000 8 p 0.292000 1.000000 8 p 0.084800 1.000000 8 d 2.062000 0.577350 8 d 0.662000 0.577350 8 d 0.190000 0.577350 8 f 1.397000 0.258199 8 f 0.360000 0.258199 9 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 9 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 9 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 9 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 9 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 9 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 9 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 9 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 9 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 9 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 9 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 9 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 9 s 0.069590 1.000000 9 p 63.420000 0.006044 0.000000 0.000000 0.000000 9 p 14.660000 0.041799 0.000000 0.000000 0.000000 9 p 4.459000 0.161143 0.000000 0.000000 0.000000 9 p 1.531000 0.356731 1.000000 0.000000 0.000000 9 p 0.530200 0.448309 0.000000 1.000000 0.000000 9 p 0.175000 0.244940 0.000000 0.000000 1.000000 9 p 0.053480 1.000000 9 d 3.775000 0.577350 9 d 1.300000 0.577350 9 d 0.444000 0.577350 9 d 0.154000 0.577350 9 f 2.666000 0.258199 9 f 0.859000 0.258199 9 f 0.324000 0.258199 9 g 1.846000 0.097590 9 g 0.714000 0.097590 10 s 82.640000 0.002006 0.000000 0.000000 0.000000 10 s 12.410000 0.015343 0.000000 0.000000 0.000000 10 s 2.824000 0.075579 0.000000 0.000000 0.000000 10 s 0.797700 0.256875 1.000000 0.000000 0.000000 10 s 0.258100 0.497368 0.000000 1.000000 0.000000 10 s 0.089890 0.296133 0.000000 0.000000 1.000000 10 s 0.023630 1.000000 10 p 2.292000 1.000000 10 p 0.838000 1.000000 10 p 0.292000 1.000000 10 p 0.084800 1.000000 10 d 2.062000 0.577350 10 d 0.662000 0.577350 10 d 0.190000 0.577350 10 f 1.397000 0.258199 10 f 0.360000 0.258199 11 s 82.640000 0.002006 0.000000 0.000000 0.000000 11 s 12.410000 0.015343 0.000000 0.000000 0.000000 11 s 2.824000 0.075579 0.000000 0.000000 0.000000 11 s 0.797700 0.256875 1.000000 0.000000 0.000000 11 s 0.258100 0.497368 0.000000 1.000000 0.000000 11 s 0.089890 0.296133 0.000000 0.000000 1.000000 11 s 0.023630 1.000000 11 p 2.292000 1.000000 11 p 0.838000 1.000000 11 p 0.292000 1.000000 11 p 0.084800 1.000000 11 d 2.062000 0.577350 11 d 0.662000 0.577350 11 d 0.190000 0.577350 11 f 1.397000 0.258199 11 f 0.360000 0.258199 12 s 0.069590 1.000000 13 s 82.640000 0.000000 13 s 12.410000 0.000000 13 s 2.824000 0.000000 13 s 0.797700 0.000000 13 s 0.258100 0.000000 13 s 0.089890 1.000000 14 s 82.640000 0.000000 14 s 12.410000 0.000000 14 s 2.824000 0.000000 14 s 0.797700 0.000000 14 s 0.258100 0.000000 14 s 0.089890 1.000000 15 s 61420.000000 0.000000 15 s 9199.000000 0.000000 15 s 2091.000000 0.000000 15 s 590.900000 0.000000 15 s 192.300000 0.000000 15 s 69.320000 0.000000 15 s 26.970000 0.000000 15 s 11.100000 0.000000 15 s 4.682000 0.000000 15 s 1.428000 0.000000 15 s 0.554700 0.000000 15 s 0.206700 1.000000 15 s 0.069590 1.000000 16 s 82.640000 0.000000 16 s 12.410000 0.000000 16 s 2.824000 0.000000 16 s 0.797700 0.000000 16 s 0.258100 0.000000 16 s 0.089890 1.000000 17 s 82.640000 0.000000 17 s 12.410000 0.000000 17 s 2.824000 0.000000 17 s 0.797700 0.000000 17 s 0.258100 0.000000 17 s 0.089890 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 1032 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 1 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 1 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 1 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 1 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 1 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 1 s 26.970000 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1.300000 0.577350 4 d 0.444000 0.577350 4 d 0.154000 0.577350 4 f 2.666000 0.258199 4 f 0.859000 0.258199 4 f 0.324000 0.258199 4 g 1.846000 0.097590 4 g 0.714000 0.097590 5 s 82.640000 0.002006 0.000000 0.000000 0.000000 5 s 12.410000 0.015343 0.000000 0.000000 0.000000 5 s 2.824000 0.075579 0.000000 0.000000 0.000000 5 s 0.797700 0.256875 1.000000 0.000000 0.000000 5 s 0.258100 0.497368 0.000000 1.000000 0.000000 5 s 0.089890 0.296133 0.000000 0.000000 1.000000 5 s 0.023630 1.000000 5 p 2.292000 1.000000 5 p 0.838000 1.000000 5 p 0.292000 1.000000 5 p 0.084800 1.000000 5 d 2.062000 0.577350 5 d 0.662000 0.577350 5 d 0.190000 0.577350 5 f 1.397000 0.258199 5 f 0.360000 0.258199 6 s 82.640000 0.002006 0.000000 0.000000 0.000000 6 s 12.410000 0.015343 0.000000 0.000000 0.000000 6 s 2.824000 0.075579 0.000000 0.000000 0.000000 6 s 0.797700 0.256875 1.000000 0.000000 0.000000 6 s 0.258100 0.497368 0.000000 1.000000 0.000000 6 s 0.089890 0.296133 0.000000 0.000000 1.000000 6 s 0.023630 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82.640000 0.002006 0.000000 0.000000 0.000000 9 s 12.410000 0.015343 0.000000 0.000000 0.000000 9 s 2.824000 0.075579 0.000000 0.000000 0.000000 9 s 0.797700 0.256875 1.000000 0.000000 0.000000 9 s 0.258100 0.497368 0.000000 1.000000 0.000000 9 s 0.089890 0.296133 0.000000 0.000000 1.000000 9 s 0.023630 1.000000 9 p 2.292000 1.000000 9 p 0.838000 1.000000 9 p 0.292000 1.000000 9 p 0.084800 1.000000 9 d 2.062000 0.577350 9 d 0.662000 0.577350 9 d 0.190000 0.577350 9 f 1.397000 0.258199 9 f 0.360000 0.258199 10 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 10 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 10 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 10 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 10 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 10 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 10 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 10 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 10 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 10 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 10 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 10 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 10 s 0.069590 1.000000 10 p 63.420000 0.006044 0.000000 0.000000 0.000000 10 p 14.660000 0.041799 0.000000 0.000000 0.000000 10 p 4.459000 0.161143 0.000000 0.000000 0.000000 10 p 1.531000 0.356731 1.000000 0.000000 0.000000 10 p 0.530200 0.448309 0.000000 1.000000 0.000000 10 p 0.175000 0.244940 0.000000 0.000000 1.000000 10 p 0.053480 1.000000 10 d 3.775000 0.577350 10 d 1.300000 0.577350 10 d 0.444000 0.577350 10 d 0.154000 0.577350 10 f 2.666000 0.258199 10 f 0.859000 0.258199 10 f 0.324000 0.258199 10 g 1.846000 0.097590 10 g 0.714000 0.097590 11 s 82.640000 0.002006 0.000000 0.000000 0.000000 11 s 12.410000 0.015343 0.000000 0.000000 0.000000 11 s 2.824000 0.075579 0.000000 0.000000 0.000000 11 s 0.797700 0.256875 1.000000 0.000000 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13 d 0.444000 0.577350 13 d 0.154000 0.577350 13 f 2.666000 0.258199 13 f 0.859000 0.258199 13 f 0.324000 0.258199 13 g 1.846000 0.097590 13 g 0.714000 0.097590 14 s 82.640000 0.002006 0.000000 0.000000 0.000000 14 s 12.410000 0.015343 0.000000 0.000000 0.000000 14 s 2.824000 0.075579 0.000000 0.000000 0.000000 14 s 0.797700 0.256875 1.000000 0.000000 0.000000 14 s 0.258100 0.497368 0.000000 1.000000 0.000000 14 s 0.089890 0.296133 0.000000 0.000000 1.000000 14 s 0.023630 1.000000 14 p 2.292000 1.000000 14 p 0.838000 1.000000 14 p 0.292000 1.000000 14 p 0.084800 1.000000 14 d 2.062000 0.577350 14 d 0.662000 0.577350 14 d 0.190000 0.577350 14 f 1.397000 0.258199 14 f 0.360000 0.258199 15 s 82.640000 0.002006 0.000000 0.000000 0.000000 15 s 12.410000 0.015343 0.000000 0.000000 0.000000 15 s 2.824000 0.075579 0.000000 0.000000 0.000000 15 s 0.797700 0.256875 1.000000 0.000000 0.000000 15 s 0.258100 0.497368 0.000000 1.000000 0.000000 15 s 0.089890 0.296133 0.000000 0.000000 1.000000 15 s 0.023630 1.000000 15 p 2.292000 1.000000 15 p 0.838000 1.000000 15 p 0.292000 1.000000 15 p 0.084800 1.000000 15 d 2.062000 0.577350 15 d 0.662000 0.577350 15 d 0.190000 0.577350 15 f 1.397000 0.258199 15 f 0.360000 0.258199 16 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 16 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 16 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 16 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 16 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 16 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 16 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 16 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 16 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 16 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 16 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 16 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 16 s 0.069590 1.000000 16 p 63.420000 0.006044 0.000000 0.000000 0.000000 16 p 14.660000 0.041799 0.000000 0.000000 0.000000 16 p 4.459000 0.161143 0.000000 0.000000 0.000000 16 p 1.531000 0.356731 1.000000 0.000000 0.000000 16 p 0.530200 0.448309 0.000000 1.000000 0.000000 16 p 0.175000 0.244940 0.000000 0.000000 1.000000 16 p 0.053480 1.000000 16 d 3.775000 0.577350 16 d 1.300000 0.577350 16 d 0.444000 0.577350 16 d 0.154000 0.577350 16 f 2.666000 0.258199 16 f 0.859000 0.258199 16 f 0.324000 0.258199 16 g 1.846000 0.097590 16 g 0.714000 0.097590 17 s 82.640000 0.002006 0.000000 0.000000 0.000000 17 s 12.410000 0.015343 0.000000 0.000000 0.000000 17 s 2.824000 0.075579 0.000000 0.000000 0.000000 17 s 0.797700 0.256875 1.000000 0.000000 0.000000 17 s 0.258100 0.497368 0.000000 1.000000 0.000000 17 s 0.089890 0.296133 0.000000 0.000000 1.000000 17 s 0.023630 1.000000 17 p 2.292000 1.000000 17 p 0.838000 1.000000 17 p 0.292000 1.000000 17 p 0.084800 1.000000 17 d 2.062000 0.577350 17 d 0.662000 0.577350 17 d 0.190000 0.577350 17 f 1.397000 0.258199 17 f 0.360000 0.258199 18 s 82.640000 0.002006 0.000000 0.000000 0.000000 18 s 12.410000 0.015343 0.000000 0.000000 0.000000 18 s 2.824000 0.075579 0.000000 0.000000 0.000000 18 s 0.797700 0.256875 1.000000 0.000000 0.000000 18 s 0.258100 0.497368 0.000000 1.000000 0.000000 18 s 0.089890 0.296133 0.000000 0.000000 1.000000 18 s 0.023630 1.000000 18 p 2.292000 1.000000 18 p 0.838000 1.000000 18 p 0.292000 1.000000 18 p 0.084800 1.000000 18 d 2.062000 0.577350 18 d 0.662000 0.577350 18 d 0.190000 0.577350 18 f 1.397000 0.258199 18 f 0.360000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 0.00 2.872302451 -0.739837226 2.587473481 2 H11 0.00 1.114872273 -1.362093804 2.841067168 3 O2 0.00 1.378439935 3.695314083 -0.113721828 4 H21 0.00 2.070708975 2.651580550 1.227452707 5 H22 0.00 2.064068477 2.891071211 -1.605148488 6 O3 8.00 3.135930584 -0.914926021 -2.623419851 7 H31 1.00 4.498825631 -1.737132630 -3.498990436 8 H32 1.00 3.442272196 -1.193445196 -0.824149247 9 O4 8.00 -3.602349006 2.328401478 -0.006999546 10 H41 1.00 -1.900905744 3.072173114 -0.060459898 11 H42 1.00 -4.756064600 3.726008905 -0.126609761 12 O5 0.00 -2.162538326 -2.356006597 -2.556372368 13 H51 0.00 -0.415921161 -1.962442786 -2.953335797 14 H52 0.00 -2.946419399 -0.715571253 -2.334524191 15 O6 0.00 -1.929325336 -2.162116917 2.694734336 16 H61 0.00 -2.073694742 -2.741486160 0.942434764 17 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 3-4 1.835038214 3-5 1.827907705 6-7 1.816626122 6-8 1.846291640 ( 0.995651364) ( 0.971060404) ( 0.967287101) ( 0.961317144) ( 0.977015461) 9-10 1.857676891 9-11 1.816224874 12-13 1.833887663 12-14 1.831587909 15-16 1.851233382 ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) ( 0.979630518) 15-17 1.830678416 ( 0.968753298) Bond angles 4- 3- 5 101.80474077 7- 6- 8 106.07790594 10- 9-11 105.77218906 13-12-14 103.98227843 16-15-17 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 552 NUMBER OF SYMMETRY AOS: 466 NUMBER OF CONTRACTIONS: 360 ( 360A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 30.49585626 Eigenvalues of metric 1 0.607E-04 0.663E-04 0.780E-04 0.836E-04 0.251E-03 0.263E-03 0.314E-03 0.380E-03 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -273.25790500278504 30.495856260110138 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 0.00 2.872302451 -0.739837226 2.587473481 2 H11 0.00 1.114872273 -1.362093804 2.841067168 3 O2 0.00 1.378439935 3.695314083 -0.113721828 4 H21 0.00 2.070708975 2.651580550 1.227452707 5 H22 0.00 2.064068477 2.891071211 -1.605148488 6 O3 8.00 3.135930584 -0.914926021 -2.623419851 7 H31 1.00 4.498825631 -1.737132630 -3.498990436 8 H32 1.00 3.442272196 -1.193445196 -0.824149247 9 O4 8.00 -3.602349006 2.328401478 -0.006999546 10 H41 1.00 -1.900905744 3.072173114 -0.060459898 11 H42 1.00 -4.756064600 3.726008905 -0.126609761 12 O5 0.00 -2.162538326 -2.356006597 -2.556372368 13 H51 0.00 -0.415921161 -1.962442786 -2.953335797 14 H52 0.00 -2.946419399 -0.715571253 -2.334524191 15 O6 0.00 -1.929325336 -2.162116917 2.694734336 16 H61 0.00 -2.073694742 -2.741486160 0.942434764 17 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 3-4 1.835038214 3-5 1.827907705 6-7 1.816626122 6-8 1.846291640 ( 0.995651364) ( 0.971060404) ( 0.967287101) ( 0.961317144) ( 0.977015461) 9-10 1.857676891 9-11 1.816224874 12-13 1.833887663 12-14 1.831587909 15-16 1.851233382 ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) ( 0.979630518) 15-17 1.830678416 ( 0.968753298) Bond angles 4- 3- 5 101.80474077 7- 6- 8 106.07790594 10- 9-11 105.77218906 13-12-14 103.98227843 16-15-17 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 552 NUMBER OF SYMMETRY AOS: 466 NUMBER OF CONTRACTIONS: 360 ( 360A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 30.49585626 Eigenvalues of metric 1 0.607E-04 0.663E-04 0.780E-04 0.836E-04 0.251E-03 0.263E-03 0.314E-03 0.380E-03 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 12.22 500 610 700 702 900 950 970 1003 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 14 219.31 1000 520 4100 1001 1002 700 2100 701 702 1003 BASIS MCVARS EMBED MO BASIS BASIS GEOM RHF GEOM GEOM BASIS 5100 9000 9001 5000 EMBED MO POTENTIA CHANGE-E PROJECT 4 2 8.53 8000 8001 PROGRAMS * TOTAL INT IBBA HF INT CCSD HF INT IBBA HF INT CPU TIMES * 109326.13 0.54 0.73 26914.13 6.20 2620.00 590.47 0.50 0.73 26903.23 6.18 REAL TIME * 109384.93 SEC DISK USED * 1.48 GB SF USED * 338.89 MB GA USED * 0.03 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) INTEGRAL THRESHOLDS: 1.00E-11 (Initial) 1.00E-11 (Final) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-10 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -445.32692474 152.686885 12.91724 1.43656 -11.68918 0 63.1 63.2 start 2 0.000D+00 0.454D-01 -443.62097219 196.871241 -31.30578 13.65149 15.30390 1 58.7 121.8 diag 3 0.684D+00 0.482D-01 -452.84057779 184.079909 17.86708 -8.93484 -4.43788 2 53.0 174.8 diag 4 0.398D-01 0.258D-01 -456.19835246 182.723673 1.15598 0.44036 0.50622 3 52.3 227.1 diag 5 0.233D-01 0.883D-02 -456.35313057 174.946216 0.92893 0.32479 0.60186 4 51.2 278.3 diag 6 0.845D-02 0.372D-02 -456.38403031 177.364298 1.02229 0.42617 0.52722 5 50.1 328.4 diag 7 0.473D-02 0.137D-02 -456.39027460 176.885169 1.06369 0.40845 0.50914 6 49.7 378.1 diag 8 0.277D-02 0.165D-03 -456.39043521 176.873527 1.06567 0.40835 0.50901 7 47.2 425.3 orth 9 0.440D-03 0.474D-04 -456.39045103 176.863345 1.06604 0.40773 0.50837 8 44.7 470.0 diag 10 0.106D-03 0.168D-04 -456.39045272 176.864394 1.06538 0.40838 0.50827 9 42.8 512.8 diag 11 0.344D-04 0.380D-05 -456.39045286 176.863012 1.06530 0.40837 0.50821 9 40.7 553.4 diag 12 0.105D-04 0.668D-06 -456.39045286 176.863151 1.06525 0.40837 0.50821 9 37.1 590.6 diag 13 0.116D-05 0.158D-06 -456.39045281 176.863168 1.06525 0.40837 0.50820 0 33.0 623.5 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.390452813408 Nuclear energy -273.25790500 One-electron energy -271.56413399 Two-electron energy 88.43158410 Projector correction 0.2079E-05 Virial quotient -2.99924376 !RHF STATE 1.1 Dipole moment 1.06524752 0.40836786 0.50820477 Dipole moment /Debye 2.70741180 1.03789959 1.29164309 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.542600 -20.531286 -1.345646 -1.331979 -0.713917 -0.699358 -0.590875 -0.579539 -0.514421 -0.500860 11.1 12.1 0.034481 0.038863 HOMO 10.1 -0.500860 = -13.6291eV LUMO 11.1 0.034481 = 0.9383eV LUMO-HOMO 0.535342 = 14.5674eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 12.22 500 610 700 702 900 950 970 1003 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 15 222.02 1000 520 4100 1001 1002 700 2100 701 702 1003 BASIS MCVARS EMBED MO BASIS BASIS GEOM RHF GEOM GEOM BASIS 5100 9000 9001 5000 2101 EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD HF INT IBBA HF CPU TIMES * 109949.84 623.71 0.54 0.73 26914.13 6.20 2620.00 590.47 0.50 0.73 26903.23 REAL TIME * 110008.90 SEC DISK USED * 1.48 GB SF USED * 338.89 MB GA USED * 0.03 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(3) = -456.39045281 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Integral-direct implementation by R. Lindh, M. Schuetz, and H.-J. Werner, 1997 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 350 ( 350 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 2800 Number of doubly external CSFs: 3921400 Total number of CSFs: 3924201 Length of J-op integral file: 0.00 MB Length of K-op integral file: 8.92 MB Length of 3-ext integral record: 0.00 MB Integral thresholds in DTRAF: 1.0D-10 (AO) 1.0D-10 (SO) 1.0D-11 (PROD) Paging enabled Number of operators formed in this pass: 36 Memory needed by dtraf: 8.37 MW Disk space for bucket sort: 21.05 MW D2EXT transformation finished. Total time: 141.08 sec (Integrals: 0.00 sec, Transformation: 140.76 sec, Sort: 0.31 sec) Reference energy: -456.39045490 MP2 singlet pair energy: -0.36196338 MP2 triplet pair energy: -0.19693440 MP2 correlation energy: -0.55889778 MP2 total energy: -456.94935268 SCS-MP2 correlation energy: -0.55689301 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.94734792 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.11915376 -0.56444969 -456.95490459 -0.00555191 0.00432847 0.12D-02 0.16D-02 1 1 341.19 198.77 2 1.12492714 -0.56499253 -456.95544743 -0.00054284 -0.00851741 0.20D-04 0.17D-03 2 2 686.78 273.44 3 1.12698789 -0.56508548 -456.95554038 -0.00009294 -0.00162535 0.10D-04 0.79D-05 3 3 1032.57 298.39 4 1.12761167 -0.56508657 -456.95554147 -0.00000109 -0.00031525 0.61D-06 0.80D-06 4 4 1375.79 310.22 5 1.12773305 -0.56508255 -456.95553745 0.00000402 -0.00004010 0.19D-06 0.49D-07 5 5 1721.47 317.84 6 1.12777619 -0.56507850 -456.95553340 0.00000405 -0.00001035 0.17D-07 0.39D-08 6 6 2064.77 322.52 7 1.12778452 -0.56507802 -456.95553292 0.00000048 -0.00000049 0.12D-08 0.54D-09 6 1 2410.53 326.21 8 1.12778633 -0.56507793 -456.95553283 0.00000008 0.00000031 0.14D-09 0.60D-10 6 2 2756.40 328.94 Norm of t1 vector: 0.04517833 S-energy: -0.00000024 T1 diagnostic: 0.00798648 D1 diagnostic: 0.01690809 RESULTS ======= Reference energy -456.390454901135 CCSD singlet pair energy -0.388251224441 CCSD triplet pair energy -0.176826468429 CCSD correlation energy -0.565077933300 !CCSD total energy -456.955532834435 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 142.61 0.51 143.12 143.92 CCSD iterations 2613.94 10.57 2624.51 2631.50 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 11529399 Max. memory used in ccsd: 14915119 Max. memory used in cckext: 11948431 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 70.45 500 610 700 702 900 950 970 1003 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1380 S T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 15 222.02 1000 520 4100 1001 1002 700 2100 701 702 1003 BASIS MCVARS EMBED MO BASIS BASIS GEOM RHF GEOM GEOM BASIS 5100 9000 9001 5000 2101 EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD HF INT IBBA HF INT CCSD HF INT IBBA CPU TIMES * 112706.46 2756.62 623.71 0.54 0.73 26914.13 6.20 2620.00 590.47 0.50 0.73 REAL TIME * 112784.60 SEC DISK USED * 1.70 GB SF USED * 349.32 MB GA USED * 0.03 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(3) = -456.95553283 AU SETTING CORRECT(3) = -0.04646487 AU SETTING FINAL_CORRECT(3) = -457.00199770 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 4.00000000 SETTING BASIS = AVQZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.475E-05 0.619E-05 0.887E-05 0.966E-05 0.108E-04 0.117E-04 0.136E-04 0.153E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 46.98 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 8 218.31 1000 520 4100 1001 1002 1003 9001 700 BASIS MCVARS EMBED MO BASIS BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD HF INT IBBA HF INT CCSD HF INT CPU TIMES * 112712.65 6.18 2756.62 623.71 0.54 0.73 26914.13 6.20 2620.00 590.47 0.50 REAL TIME * 112791.03 SEC DISK USED * 1.70 GB SF USED * 349.32 MB GA USED * 0.03 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) INTEGRAL THRESHOLDS: 1.00E-12 (Initial) 1.00E-12 (Final) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-11 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -456.26960701 963.640366 1.42380 0.51861 0.18065 0 3773.7 3834.0 start 2 0.000D+00 0.266D-02 -456.39798718 946.565625 0.93418 0.30139 0.13843 1 3621.7 7455.7 diag 3 0.208D-02 0.146D-02 -456.43570139 953.874660 1.03112 0.35353 0.14505 2 3429.2 10884.9 diag 4 0.706D-03 0.179D-03 -456.43682957 953.294844 1.01975 0.34962 0.14257 3 3249.1 14134.0 diag 5 0.124D-03 0.397D-04 -456.43690996 953.345039 1.01732 0.34895 0.14331 4 3038.6 17172.5 diag 6 0.296D-04 0.109D-04 -456.43691664 953.338796 1.01633 0.34859 0.14264 5 2809.3 19981.8 diag 7 0.943D-05 0.516D-05 -456.43691757 953.339051 1.01651 0.34869 0.14301 6 2544.7 22526.6 diag 8 0.340D-05 0.122D-05 -456.43691768 953.340123 1.01643 0.34864 0.14298 7 2381.4 24908.0 diag 9 0.138D-05 0.237D-06 -456.43691768 953.339757 1.01641 0.34864 0.14299 0 1975.0 26883.0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.436917679123 Nuclear energy 305.04693910 One-electron energy -1238.15373529 Two-electron energy 476.66987851 Virial quotient -1.00098665 !RHF STATE 1.1 Dipole moment 1.01641237 0.34864324 0.14298929 Dipole moment /Debye 2.58329334 0.88610470 0.36341872 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.577132 -20.571894 -20.561784 -20.561031 -20.550144 -20.541407 -1.375259 -1.360367 -1.356836 -1.347647 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337075 -1.326036 -0.748537 -0.732073 -0.726224 -0.711283 -0.702008 -0.697775 -0.628858 -0.621656 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598625 -0.587756 -0.578722 -0.553170 -0.524487 -0.522790 -0.512061 -0.508648 -0.500327 -0.485379 31.1 32.1 0.019792 0.031041 HOMO 30.1 -0.485379 = -13.2078eV LUMO 31.1 0.019792 = 0.5386eV LUMO-HOMO 0.505171 = 13.7464eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 46.98 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 9 240.19 1000 520 4100 1001 1002 1003 9001 700 2100 BASIS MCVARS EMBED MO BASIS BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD HF INT IBBA HF INT CCSD HF CPU TIMES * 139599.32 26886.66 6.18 2756.62 623.71 0.54 0.73 26914.13 6.20 2620.00 590.47 REAL TIME * 139680.65 SEC DISK USED * 1.70 GB SF USED * 349.32 MB GA USED * 0.03 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(4) = -456.43691768 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841661 0.997801 1 O1 - 2 H11 0.734041 0.805314 1 O1 - 9 H32 0.061853 0.053025 1 O1 - 16 O6 0.046208 0.016680 1 O1 - 5 H21 0.040733 0.034596 1 O1 - 7 O3 0.024321 0.008999 2 H11 - 1 O1 0.734041 0.805314 2 H11 - 16 O6 0.122259 0.103199 3 H12 - 1 O1 0.841661 0.997801 4 O2 - 6 H22 0.831273 0.963266 4 O2 - 5 H21 0.815261 0.930640 4 O2 - 11 H41 0.088497 0.073430 4 O2 - 10 O4 0.035394 0.012888 5 H21 - 4 O2 0.815261 0.930640 5 H21 - 1 O1 0.040733 0.034596 6 H22 - 4 O2 0.831273 0.963266 6 H22 - 7 O3 0.021466 0.018421 7 O3 - 8 H31 0.847918 0.998259 7 O3 - 9 H32 0.791645 0.895841 7 O3 - 14 H51 0.044800 0.036958 7 O3 - 1 O1 0.024321 0.008999 7 O3 - 6 H22 0.021466 0.018421 8 H31 - 7 O3 0.847918 0.998259 9 H32 - 7 O3 0.791645 0.895841 9 H32 - 1 O1 0.061853 0.053025 10 O4 - 12 H42 0.849913 0.997875 10 O4 - 11 H41 0.772361 0.856341 10 O4 - 4 O2 0.035394 0.012888 10 O4 - 15 H52 0.032642 0.027339 10 O4 - 18 H62 0.025551 0.021953 11 H41 - 10 O4 0.772361 0.856341 11 H41 - 4 O2 0.088497 0.073430 12 H42 - 10 O4 0.849913 0.997875 13 O5 - 15 H52 0.829089 0.944197 13 O5 - 14 H51 0.820682 0.924701 13 O5 - 17 H61 0.070404 0.057727 13 O5 - 16 O6 0.029124 0.010547 14 H51 - 13 O5 0.820682 0.924701 14 H51 - 7 O3 0.044800 0.036958 15 H52 - 13 O5 0.829089 0.944197 15 H52 - 10 O4 0.032642 0.027339 16 O6 - 18 H62 0.826855 0.956163 16 O6 - 17 H61 0.788237 0.884946 16 O6 - 2 H11 0.122259 0.103199 16 O6 - 1 O1 0.046208 0.016680 16 O6 - 13 O5 0.029124 0.010547 17 H61 - 16 O6 0.788237 0.884946 17 H61 - 13 O5 0.070404 0.057727 18 H62 - 16 O6 0.826855 0.956163 18 H62 - 10 O4 0.025551 0.021953 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767696 2 H11 0.861464 3 H12 0.852320 4 O2 1.801489 5 H21 0.861723 6 H22 0.857996 7 O3 1.760973 8 H31 0.855702 9 H32 0.859251 10 O4 1.741683 11 H41 0.865444 12 H42 0.858382 13 O5 1.786467 14 H51 0.870256 15 H52 0.866265 16 O6 1.827717 17 H61 0.862690 18 H62 0.857756 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83477 4.93587 8.77065 -0.77065 2 H11 0.62780 0.62780 0.37220 3 H12 0.61571 0.61571 0.38429 4 O2 3.83358 4.89493 8.72851 -0.72851 5 H21 0.62814 0.62814 0.37186 6 H22 0.62317 0.62317 0.37683 7 O3 3.83765 4.91478 8.75243 -0.75243 8 H31 0.62013 0.62013 0.37987 9 H32 0.62484 0.62484 0.37516 10 O4 3.83682 4.92918 8.76600 -0.76600 11 H41 0.63318 0.63318 0.36682 12 H42 0.62368 0.62368 0.37632 13 O5 3.83364 4.89813 8.73177 -0.73177 14 H51 0.63980 0.63980 0.36020 15 H52 0.63430 0.63430 0.36570 16 O6 3.83260 4.89501 8.72761 -0.72761 17 H61 0.62945 0.62945 0.37055 18 H62 0.62285 0.62285 0.37715 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83481 1 O1 2p 1.44105 1.86892 1.62590 2 H11 1s 0.62780 3 H12 1s 0.61571 4 O2 1s 1.99998 4 O2 2s 1.83360 4 O2 2p 1.79740 1.75853 1.33900 5 H21 1s 0.62814 6 H22 1s 0.62317 7 O3 1s 1.99998 7 O3 2s 1.83767 7 O3 2p 1.65531 1.85865 1.40082 8 H31 1s 0.62013 9 H32 1s 0.62484 10 O4 1s 1.99998 10 O4 2s 1.83684 10 O4 2p 1.36921 1.58391 1.97607 11 H41 1s 0.63318 12 H42 1s 0.62368 13 O5 1s 1.99999 13 O5 2s 1.83365 13 O5 2p 1.42105 1.55542 1.92166 14 H51 1s 0.63980 15 H52 1s 0.63430 16 O6 1s 1.99998 16 O6 2s 1.83262 16 O6 2p 1.77562 1.55372 1.56566 17 H61 1s 0.62945 18 H62 1s 0.62285 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.555880 O3 7 2.000 2 1 -20.551778 O1 1 2.000 3 1 -20.542294 O2 4 2.000 4 1 -20.540447 O4 10 2.000 5 1 -20.532735 O6 16 2.000 6 1 -20.529292 O5 13 2.000 7 1 -0.977724 O4 10 1.985 8 1 -0.933855 O3 7 1.988 9 1 -0.901558 O5 13 2.000 10 1 -0.886547 O1 1 1.975 (other: 0.025) 11 1 -0.865450 O2 4 1.999 12 1 -0.863439 O6 16 2.000 13 1 -0.857950 O1 1 1.462 H11 2 0.526 14 1 -0.853081 O3 7 1.421 H32 9 0.576 15 1 -0.845472 O4 10 1.431 H41 11 0.565 16 1 -0.827775 O2 4 1.397 H21 5 0.599 17 1 -0.821836 O3 7 1.367 H31 8 0.618 18 1 -0.820345 O6 16 1.416 H61 17 0.581 19 1 -0.818876 O2 4 1.386 H22 6 0.608 20 1 -0.809405 O5 13 1.387 H51 14 0.610 21 1 -0.806947 O5 13 1.385 H52 15 0.612 22 1 -0.802524 O4 10 1.360 H42 12 0.620 23 1 -0.800920 O1 1 1.360 H12 3 0.608 H11 2 0.023 24 1 -0.799669 O6 16 1.385 H62 18 0.606 25 1 -0.699064 O1 1 1.960 H32 9 0.031 26 1 -0.682691 O2 4 1.937 H41 11 0.051 27 1 -0.672243 O6 16 1.912 H11 2 0.073 28 1 -0.649286 O3 7 1.968 H51 14 0.023 29 1 -0.587519 O5 13 1.948 H61 17 0.042 30 1 -0.570387 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 46.98 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 9 248.73 1000 520 4100 1001 1002 1003 9001 700 2100 BASIS MCVARS EMBED MO BASIS BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD HF INT IBBA HF INT CCSD CPU TIMES * 139600.06 0.74 26886.66 6.18 2756.62 623.71 0.54 0.73 26914.13 6.20 2620.00 REAL TIME * 139681.47 SEC DISK USED * 1.70 GB SF USED * 349.32 MB GA USED * 0.03 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O3 H31 H32 O4 H41 H42 MOs in active region: 1.1 4.1 7.1 8.1 14.1 15.1 17.1 22.1 28.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Embedding using integral direct mode Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.475E-05 0.619E-05 0.887E-05 0.966E-05 0.108E-04 0.117E-04 0.136E-04 0.153E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.004000000 Number of functions on active atoms =344 Number of functions on enviorment atoms =688 Mulliken net orbital population of ALL AOs = 21.96624425 Mulliken net orbital population of active AOs = 0.13232479 Mulliken net opbital population on environment AOs = 21.83391946 Functions with sufficent density 1- 20 6 18 84 177 178 188 256 302 345 346 347 348 349 350 351 352 353 354 355 356 21- 40 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 41- 60 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 61- 80 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 81-100 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 101-120 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 121-140 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 141-160 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 161-180 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 181-200 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 201-220 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 221-240 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 241-260 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 261-280 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 281-300 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 301-320 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 321-340 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 341-360 677 678 679 680 681 682 683 684 685 686 687 688 694 695 772 818 865 866 944 990 Keeping basis centres : 1 [O] 2 [H] 4 [O] 5 [H] 6 [H] 7 [O] 8 [H] 9 [H] 10 [O] 11 [H] 12 [H] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 6 16 17 18 84 177 178 188 189 190 256 302 345 346 347 348 349 350 351 352 21- 40 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 41- 60 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 61- 80 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 81-100 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 101-120 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 121-140 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 141-160 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 161-180 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 181-200 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 201-220 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 221-240 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 241-260 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 261-280 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 281-300 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 301-320 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 321-340 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 341-360 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 694 695 696 697 361-366 772 818 865 866 944 990 Number of functions is being trimmed from1032 to 366 Trimmed basis set is: Basis set: RE-BASIS Basis size: 366 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 0.069590 1.000000 1 p 63.420000 0.000000 1 p 14.660000 0.000000 1 p 4.459000 0.000000 1 p 1.531000 0.000000 1 p 0.530200 0.000000 1 p 0.175000 1.000000 2 s 82.640000 0.000000 2 s 12.410000 0.000000 2 s 2.824000 0.000000 2 s 0.797700 0.000000 2 s 0.258100 0.000000 2 s 0.089890 1.000000 3 s 61420.000000 0.000000 3 s 9199.000000 0.000000 3 s 2091.000000 0.000000 3 s 590.900000 0.000000 3 s 192.300000 0.000000 3 s 69.320000 0.000000 3 s 26.970000 0.000000 3 s 11.100000 0.000000 3 s 4.682000 0.000000 3 s 1.428000 0.000000 3 s 0.554700 0.000000 3 s 0.206700 1.000000 3 s 0.069590 1.000000 3 p 63.420000 0.000000 3 p 14.660000 0.000000 3 p 4.459000 0.000000 3 p 1.531000 0.000000 3 p 0.530200 0.000000 3 p 0.175000 1.000000 4 s 82.640000 0.000000 4 s 12.410000 0.000000 4 s 2.824000 0.000000 4 s 0.797700 0.000000 4 s 0.258100 0.000000 4 s 0.089890 1.000000 5 s 82.640000 0.000000 5 s 12.410000 0.000000 5 s 2.824000 0.000000 5 s 0.797700 0.000000 5 s 0.258100 0.000000 5 s 0.089890 1.000000 6 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 6 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 6 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 6 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 6 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 6 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 6 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 6 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 6 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 6 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 6 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 6 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 6 s 0.069590 1.000000 6 p 63.420000 0.006044 0.000000 0.000000 0.000000 6 p 14.660000 0.041799 0.000000 0.000000 0.000000 6 p 4.459000 0.161143 0.000000 0.000000 0.000000 6 p 1.531000 0.356731 1.000000 0.000000 0.000000 6 p 0.530200 0.448309 0.000000 1.000000 0.000000 6 p 0.175000 0.244940 0.000000 0.000000 1.000000 6 p 0.053480 1.000000 6 d 3.775000 0.577350 6 d 1.300000 0.577350 6 d 0.444000 0.577350 6 d 0.154000 0.577350 6 f 2.666000 0.258199 6 f 0.859000 0.258199 6 f 0.324000 0.258199 6 g 1.846000 0.097590 6 g 0.714000 0.097590 7 s 82.640000 0.002006 0.000000 0.000000 0.000000 7 s 12.410000 0.015343 0.000000 0.000000 0.000000 7 s 2.824000 0.075579 0.000000 0.000000 0.000000 7 s 0.797700 0.256875 1.000000 0.000000 0.000000 7 s 0.258100 0.497368 0.000000 1.000000 0.000000 7 s 0.089890 0.296133 0.000000 0.000000 1.000000 7 s 0.023630 1.000000 7 p 2.292000 1.000000 7 p 0.838000 1.000000 7 p 0.292000 1.000000 7 p 0.084800 1.000000 7 d 2.062000 0.577350 7 d 0.662000 0.577350 7 d 0.190000 0.577350 7 f 1.397000 0.258199 7 f 0.360000 0.258199 8 s 82.640000 0.002006 0.000000 0.000000 0.000000 8 s 12.410000 0.015343 0.000000 0.000000 0.000000 8 s 2.824000 0.075579 0.000000 0.000000 0.000000 8 s 0.797700 0.256875 1.000000 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16 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 16 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 16 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 16 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 16 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 16 s 0.069590 1.000000 16 p 63.420000 0.006044 0.000000 0.000000 0.000000 16 p 14.660000 0.041799 0.000000 0.000000 0.000000 16 p 4.459000 0.161143 0.000000 0.000000 0.000000 16 p 1.531000 0.356731 1.000000 0.000000 0.000000 16 p 0.530200 0.448309 0.000000 1.000000 0.000000 16 p 0.175000 0.244940 0.000000 0.000000 1.000000 16 p 0.053480 1.000000 16 d 3.775000 0.577350 16 d 1.300000 0.577350 16 d 0.444000 0.577350 16 d 0.154000 0.577350 16 f 2.666000 0.258199 16 f 0.859000 0.258199 16 f 0.324000 0.258199 16 g 1.846000 0.097590 16 g 0.714000 0.097590 17 s 82.640000 0.002006 0.000000 0.000000 0.000000 17 s 12.410000 0.015343 0.000000 0.000000 0.000000 17 s 2.824000 0.075579 0.000000 0.000000 0.000000 17 s 0.797700 0.256875 1.000000 0.000000 0.000000 17 s 0.258100 0.497368 0.000000 1.000000 0.000000 17 s 0.089890 0.296133 0.000000 0.000000 1.000000 17 s 0.023630 1.000000 17 p 2.292000 1.000000 17 p 0.838000 1.000000 17 p 0.292000 1.000000 17 p 0.084800 1.000000 17 d 2.062000 0.577350 17 d 0.662000 0.577350 17 d 0.190000 0.577350 17 f 1.397000 0.258199 17 f 0.360000 0.258199 18 s 82.640000 0.002006 0.000000 0.000000 0.000000 18 s 12.410000 0.015343 0.000000 0.000000 0.000000 18 s 2.824000 0.075579 0.000000 0.000000 0.000000 18 s 0.797700 0.256875 1.000000 0.000000 0.000000 18 s 0.258100 0.497368 0.000000 1.000000 0.000000 18 s 0.089890 0.296133 0.000000 0.000000 1.000000 18 s 0.023630 1.000000 18 p 2.292000 1.000000 18 p 0.838000 1.000000 18 p 0.292000 1.000000 18 p 0.084800 1.000000 18 d 2.062000 0.577350 18 d 0.662000 0.577350 18 d 0.190000 0.577350 18 f 1.397000 0.258199 18 f 0.360000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 0.00 2.872302451 -0.739837226 2.587473481 2 H11 0.00 1.114872273 -1.362093804 2.841067168 3 O2 0.00 1.378439935 3.695314083 -0.113721828 4 H21 0.00 2.070708975 2.651580550 1.227452707 5 H22 0.00 2.064068477 2.891071211 -1.605148488 6 O3 8.00 3.135930584 -0.914926021 -2.623419851 7 H31 1.00 4.498825631 -1.737132630 -3.498990436 8 H32 1.00 3.442272196 -1.193445196 -0.824149247 9 O4 8.00 -3.602349006 2.328401478 -0.006999546 10 H41 1.00 -1.900905744 3.072173114 -0.060459898 11 H42 1.00 -4.756064600 3.726008905 -0.126609761 12 O5 0.00 -2.162538326 -2.356006597 -2.556372368 13 H51 0.00 -0.415921161 -1.962442786 -2.953335797 14 H52 0.00 -2.946419399 -0.715571253 -2.334524191 15 O6 0.00 -1.929325336 -2.162116917 2.694734336 16 H61 0.00 -2.073694742 -2.741486160 0.942434764 17 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 3-4 1.835038214 3-5 1.827907705 6-7 1.816626122 6-8 1.846291640 ( 0.995651364) ( 0.971060404) ( 0.967287101) ( 0.961317144) ( 0.977015461) 9-10 1.857676891 9-11 1.816224874 12-13 1.833887663 12-14 1.831587909 15-16 1.851233382 ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) ( 0.979630518) 15-17 1.830678416 ( 0.968753298) Bond angles 4- 3- 5 101.80474077 7- 6- 8 106.07790594 10- 9-11 105.77218906 13-12-14 103.98227843 16-15-17 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 588 NUMBER OF SYMMETRY AOS: 502 NUMBER OF CONTRACTIONS: 366 ( 366A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 30.49585626 Eigenvalues of metric 1 0.604E-04 0.642E-04 0.773E-04 0.824E-04 0.207E-03 0.255E-03 0.313E-03 0.372E-03 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -273.25790500277265 30.495856260110138 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 0.00 2.872302451 -0.739837226 2.587473481 2 H11 0.00 1.114872273 -1.362093804 2.841067168 3 O2 0.00 1.378439935 3.695314083 -0.113721828 4 H21 0.00 2.070708975 2.651580550 1.227452707 5 H22 0.00 2.064068477 2.891071211 -1.605148488 6 O3 8.00 3.135930584 -0.914926021 -2.623419851 7 H31 1.00 4.498825631 -1.737132630 -3.498990436 8 H32 1.00 3.442272196 -1.193445196 -0.824149247 9 O4 8.00 -3.602349006 2.328401478 -0.006999546 10 H41 1.00 -1.900905744 3.072173114 -0.060459898 11 H42 1.00 -4.756064600 3.726008905 -0.126609761 12 O5 0.00 -2.162538326 -2.356006597 -2.556372368 13 H51 0.00 -0.415921161 -1.962442786 -2.953335797 14 H52 0.00 -2.946419399 -0.715571253 -2.334524191 15 O6 0.00 -1.929325336 -2.162116917 2.694734336 16 H61 0.00 -2.073694742 -2.741486160 0.942434764 17 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 3-4 1.835038214 3-5 1.827907705 6-7 1.816626122 6-8 1.846291640 ( 0.995651364) ( 0.971060404) ( 0.967287101) ( 0.961317144) ( 0.977015461) 9-10 1.857676891 9-11 1.816224874 12-13 1.833887663 12-14 1.831587909 15-16 1.851233382 ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) ( 0.979630518) 15-17 1.830678416 ( 0.968753298) Bond angles 4- 3- 5 101.80474077 7- 6- 8 106.07790594 10- 9-11 105.77218906 13-12-14 103.98227843 16-15-17 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 588 NUMBER OF SYMMETRY AOS: 502 NUMBER OF CONTRACTIONS: 366 ( 366A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 30.49585626 Eigenvalues of metric 1 0.604E-04 0.642E-04 0.773E-04 0.824E-04 0.207E-03 0.255E-03 0.313E-03 0.372E-03 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 12.39 500 610 700 702 900 950 970 1004 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 15 283.74 1000 520 4100 1001 1002 1003 700 2100 701 702 BASIS MCVARS EMBED MO BASIS BASIS BASIS GEOM RHF GEOM GEOM 1004 5100 9000 9001 5000 BASIS EMBED MO POTENTIA CHANGE-E PROJECT 4 2 8.53 8000 8001 PROGRAMS * TOTAL INT IBBA HF INT CCSD HF INT IBBA HF INT CPU TIMES * 147132.34 0.57 0.74 26886.66 6.18 2756.62 623.71 0.54 0.73 26914.13 6.20 REAL TIME * 147214.69 SEC DISK USED * 1.70 GB SF USED * 349.32 MB GA USED * 0.03 MB (max) 0.01 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) INTEGRAL THRESHOLDS: 1.00E-11 (Initial) 1.00E-11 (Final) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-10 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -448.79237946 152.182007 15.86518 3.14952 -11.04552 0 65.0 65.1 start 2 0.000D+00 0.334D-01 -444.25204471 195.677002 -31.34559 13.33932 12.55589 1 60.6 125.8 diag 3 0.947D+00 0.451D-01 -455.82560657 191.870527 1.52423 0.52157 0.57622 2 56.5 182.3 diag 4 0.472D-01 0.159D-01 -456.38003331 175.996352 1.13437 0.22567 0.59018 3 55.0 237.3 diag 5 0.140D-01 0.304D-02 -456.40140562 176.710333 1.07452 0.44127 0.53841 4 53.1 290.4 diag 6 0.284D-02 0.481D-03 -456.40243112 176.681451 1.11515 0.44648 0.53431 5 51.8 342.2 diag 7 0.106D-02 0.131D-03 -456.40252248 176.705290 1.11841 0.44924 0.53532 6 49.1 391.3 diag 8 0.185D-03 0.537D-04 -456.40253912 176.681802 1.11995 0.44779 0.53623 7 47.7 439.0 orth 9 0.697D-04 0.109D-04 -456.40254008 176.683923 1.12022 0.44790 0.53613 8 44.6 483.6 diag 10 0.164D-04 0.266D-05 -456.40254014 176.683735 1.12038 0.44791 0.53599 9 41.9 525.5 diag 11 0.437D-05 0.540D-06 -456.40254013 176.683659 1.12039 0.44791 0.53596 0 38.6 564.1 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.402540129833 Nuclear energy -273.25790500 One-electron energy -271.48646924 Two-electron energy 88.34182949 Projector correction 0.4618E-05 Virial quotient -3.00064434 !RHF STATE 1.1 Dipole moment 1.12039087 0.44791262 0.53596168 Dipole moment /Debye 2.84756302 1.13840576 1.36218950 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.553194 -20.537487 -1.351539 -1.335239 -0.719576 -0.702493 -0.595922 -0.582383 -0.520022 -0.503550 11.1 12.1 0.032561 0.038197 HOMO 10.1 -0.503550 = -13.7023eV LUMO 11.1 0.032561 = 0.8860eV LUMO-HOMO 0.536112 = 14.5883eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 12.39 500 610 700 702 900 950 970 1004 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 16 286.54 1000 520 4100 1001 1002 1003 700 2100 701 702 BASIS MCVARS EMBED MO BASIS BASIS BASIS GEOM RHF GEOM GEOM 1004 5100 9000 9001 5000 2101 BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD HF INT IBBA HF CPU TIMES * 147696.66 564.31 0.57 0.74 26886.66 6.18 2756.62 623.71 0.54 0.73 26914.13 REAL TIME * 147779.17 SEC DISK USED * 1.70 GB SF USED * 349.32 MB GA USED * 0.03 MB (max) 0.01 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(4) = -456.40254013 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Integral-direct implementation by R. Lindh, M. Schuetz, and H.-J. Werner, 1997 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 356 ( 356 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 2848 Number of doubly external CSFs: 4056976 Total number of CSFs: 4059825 Length of J-op integral file: 0.00 MB Length of K-op integral file: 9.22 MB Length of 3-ext integral record: 0.00 MB Integral thresholds in DTRAF: 1.0D-10 (AO) 1.0D-10 (SO) 1.0D-11 (PROD) Paging enabled Number of operators formed in this pass: 36 Memory needed by dtraf: 8.47 MW Disk space for bucket sort: 21.76 MW D2EXT transformation finished. Total time: 152.48 sec (Integrals: 0.00 sec, Transformation: 152.16 sec, Sort: 0.31 sec) Reference energy: -456.40254476 MP2 singlet pair energy: -0.36312883 MP2 triplet pair energy: -0.19793649 MP2 correlation energy: -0.56106532 MP2 total energy: -456.96361007 SCS-MP2 correlation energy: -0.55891508 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.96145983 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12011956 -0.56605190 -456.96859666 -0.00498658 0.00502441 0.12D-02 0.17D-02 1 1 362.45 208.58 2 1.12597159 -0.56657020 -456.96911495 -0.00051830 -0.00860085 0.20D-04 0.17D-03 2 2 730.96 289.89 3 1.12806258 -0.56666573 -456.96921049 -0.00009553 -0.00164643 0.10D-04 0.81D-05 3 3 1099.77 317.14 4 1.12869382 -0.56666752 -456.96921228 -0.00000179 -0.00032000 0.59D-06 0.79D-06 4 4 1466.55 330.23 5 1.12881394 -0.56666352 -456.96920827 0.00000400 -0.00004033 0.18D-06 0.50D-07 5 5 1835.95 338.60 6 1.12885604 -0.56665954 -456.96920430 0.00000397 -0.00001036 0.16D-07 0.38D-08 6 6 2205.15 344.22 7 1.12886402 -0.56665910 -456.96920385 0.00000045 -0.00000047 0.12D-08 0.53D-09 6 1 2574.41 348.18 8 1.12886581 -0.56665901 -456.96920377 0.00000008 0.00000031 0.13D-09 0.58D-10 6 2 2943.62 351.13 Norm of t1 vector: 0.04523739 S-energy: -0.00000026 T1 diagnostic: 0.00799692 D1 diagnostic: 0.01707749 RESULTS ======= Reference energy -456.402544756160 CCSD singlet pair energy -0.389347279872 CCSD triplet pair energy -0.177311472388 CCSD correlation energy -0.566659013733 !CCSD total energy -456.969203769893 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 154.07 0.52 154.59 155.58 CCSD iterations 2789.70 10.60 2800.30 2809.03 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 11923479 Max. memory used in ccsd: 15427063 Max. memory used in cckext: 12332160 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 72.56 500 610 700 702 900 950 970 1004 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1380 S T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 16 286.54 1000 520 4100 1001 1002 1003 700 2100 701 702 BASIS MCVARS EMBED MO BASIS BASIS BASIS GEOM RHF GEOM GEOM 1004 5100 9000 9001 5000 2101 BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD HF INT IBBA HF INT CCSD HF INT IBBA CPU TIMES * 150640.50 2943.84 564.31 0.57 0.74 26886.66 6.18 2756.62 623.71 0.54 0.73 REAL TIME * 150744.05 SEC DISK USED * 1.93 GB SF USED * 361.15 MB GA USED * 0.03 MB (max) 0.01 MB (current) ********************************************************************************************************************************** SETTING FINAL(4) = -456.96920377 AU SETTING CORRECT(4) = -0.03437755 AU SETTING FINAL_CORRECT(4) = -457.00358132 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 5.00000000 SETTING BASIS = AVQZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.475E-05 0.619E-05 0.887E-05 0.966E-05 0.108E-04 0.117E-04 0.136E-04 0.153E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 46.98 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 9 282.71 1000 520 4100 1001 1002 1003 1004 9001 700 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD HF INT IBBA HF INT CCSD HF INT CPU TIMES * 150646.70 6.19 2943.84 564.31 0.57 0.74 26886.66 6.18 2756.62 623.71 0.54 REAL TIME * 150750.49 SEC DISK USED * 1.93 GB SF USED * 361.15 MB GA USED * 0.03 MB (max) 0.01 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) INTEGRAL THRESHOLDS: 1.00E-12 (Initial) 1.00E-12 (Final) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-11 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -456.26960701 963.640366 1.42380 0.51861 0.18065 0 3773.7 3834.0 start 2 0.000D+00 0.266D-02 -456.39798718 946.565625 0.93418 0.30139 0.13843 1 3629.4 7463.4 diag 3 0.208D-02 0.146D-02 -456.43570139 953.874660 1.03112 0.35353 0.14505 2 3420.6 10884.0 diag 4 0.706D-03 0.179D-03 -456.43682957 953.294844 1.01975 0.34962 0.14257 3 3256.7 14140.7 diag 5 0.124D-03 0.397D-04 -456.43690996 953.345039 1.01732 0.34895 0.14331 4 3031.1 17171.8 diag 6 0.296D-04 0.109D-04 -456.43691664 953.338796 1.01633 0.34859 0.14264 5 2801.0 19972.8 diag 7 0.943D-05 0.516D-05 -456.43691757 953.339051 1.01651 0.34869 0.14301 6 2552.0 22524.9 diag 8 0.340D-05 0.122D-05 -456.43691768 953.340123 1.01643 0.34864 0.14298 7 2374.9 24899.7 diag 9 0.138D-05 0.237D-06 -456.43691768 953.339757 1.01641 0.34864 0.14299 0 1969.3 26869.0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.436917679169 Nuclear energy 305.04693910 One-electron energy -1238.15373529 Two-electron energy 476.66987851 Virial quotient -1.00098665 !RHF STATE 1.1 Dipole moment 1.01641237 0.34864324 0.14298929 Dipole moment /Debye 2.58329334 0.88610470 0.36341872 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.577132 -20.571894 -20.561784 -20.561031 -20.550144 -20.541407 -1.375259 -1.360367 -1.356836 -1.347647 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337075 -1.326036 -0.748537 -0.732073 -0.726224 -0.711283 -0.702008 -0.697775 -0.628858 -0.621656 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598625 -0.587756 -0.578722 -0.553170 -0.524487 -0.522790 -0.512061 -0.508648 -0.500327 -0.485379 31.1 32.1 0.019792 0.031041 HOMO 30.1 -0.485379 = -13.2078eV LUMO 31.1 0.019792 = 0.5386eV LUMO-HOMO 0.505171 = 13.7464eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 46.98 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 10 304.59 1000 520 4100 1001 1002 1003 1004 9001 700 2100 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD HF INT IBBA HF INT CCSD HF CPU TIMES * 177519.35 26872.65 6.19 2943.84 564.31 0.57 0.74 26886.66 6.18 2756.62 623.71 REAL TIME * 177625.20 SEC DISK USED * 1.93 GB SF USED * 361.15 MB GA USED * 0.03 MB (max) 0.01 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(5) = -456.43691768 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841661 0.997801 1 O1 - 2 H11 0.734041 0.805314 1 O1 - 9 H32 0.061853 0.053025 1 O1 - 16 O6 0.046208 0.016680 1 O1 - 5 H21 0.040733 0.034596 1 O1 - 7 O3 0.024321 0.008999 2 H11 - 1 O1 0.734041 0.805314 2 H11 - 16 O6 0.122259 0.103199 3 H12 - 1 O1 0.841661 0.997801 4 O2 - 6 H22 0.831273 0.963266 4 O2 - 5 H21 0.815261 0.930640 4 O2 - 11 H41 0.088497 0.073430 4 O2 - 10 O4 0.035394 0.012888 5 H21 - 4 O2 0.815261 0.930640 5 H21 - 1 O1 0.040733 0.034596 6 H22 - 4 O2 0.831273 0.963266 6 H22 - 7 O3 0.021466 0.018421 7 O3 - 8 H31 0.847918 0.998259 7 O3 - 9 H32 0.791645 0.895841 7 O3 - 14 H51 0.044800 0.036958 7 O3 - 1 O1 0.024321 0.008999 7 O3 - 6 H22 0.021466 0.018421 8 H31 - 7 O3 0.847918 0.998259 9 H32 - 7 O3 0.791645 0.895841 9 H32 - 1 O1 0.061853 0.053025 10 O4 - 12 H42 0.849913 0.997875 10 O4 - 11 H41 0.772361 0.856341 10 O4 - 4 O2 0.035394 0.012888 10 O4 - 15 H52 0.032642 0.027339 10 O4 - 18 H62 0.025551 0.021953 11 H41 - 10 O4 0.772361 0.856341 11 H41 - 4 O2 0.088497 0.073430 12 H42 - 10 O4 0.849913 0.997875 13 O5 - 15 H52 0.829089 0.944197 13 O5 - 14 H51 0.820682 0.924701 13 O5 - 17 H61 0.070404 0.057727 13 O5 - 16 O6 0.029124 0.010547 14 H51 - 13 O5 0.820682 0.924701 14 H51 - 7 O3 0.044800 0.036958 15 H52 - 13 O5 0.829089 0.944197 15 H52 - 10 O4 0.032642 0.027339 16 O6 - 18 H62 0.826855 0.956163 16 O6 - 17 H61 0.788237 0.884946 16 O6 - 2 H11 0.122259 0.103199 16 O6 - 1 O1 0.046208 0.016680 16 O6 - 13 O5 0.029124 0.010547 17 H61 - 16 O6 0.788237 0.884946 17 H61 - 13 O5 0.070404 0.057727 18 H62 - 16 O6 0.826855 0.956163 18 H62 - 10 O4 0.025551 0.021953 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767696 2 H11 0.861464 3 H12 0.852320 4 O2 1.801489 5 H21 0.861723 6 H22 0.857996 7 O3 1.760973 8 H31 0.855702 9 H32 0.859251 10 O4 1.741683 11 H41 0.865444 12 H42 0.858382 13 O5 1.786467 14 H51 0.870256 15 H52 0.866265 16 O6 1.827717 17 H61 0.862690 18 H62 0.857756 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83477 4.93587 8.77065 -0.77065 2 H11 0.62780 0.62780 0.37220 3 H12 0.61571 0.61571 0.38429 4 O2 3.83358 4.89493 8.72851 -0.72851 5 H21 0.62814 0.62814 0.37186 6 H22 0.62317 0.62317 0.37683 7 O3 3.83765 4.91478 8.75243 -0.75243 8 H31 0.62013 0.62013 0.37987 9 H32 0.62484 0.62484 0.37516 10 O4 3.83682 4.92918 8.76600 -0.76600 11 H41 0.63318 0.63318 0.36682 12 H42 0.62368 0.62368 0.37632 13 O5 3.83364 4.89813 8.73177 -0.73177 14 H51 0.63980 0.63980 0.36020 15 H52 0.63430 0.63430 0.36570 16 O6 3.83260 4.89501 8.72761 -0.72761 17 H61 0.62945 0.62945 0.37055 18 H62 0.62285 0.62285 0.37715 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83481 1 O1 2p 1.44105 1.86892 1.62590 2 H11 1s 0.62780 3 H12 1s 0.61571 4 O2 1s 1.99998 4 O2 2s 1.83360 4 O2 2p 1.79740 1.75853 1.33900 5 H21 1s 0.62814 6 H22 1s 0.62317 7 O3 1s 1.99998 7 O3 2s 1.83767 7 O3 2p 1.65531 1.85865 1.40082 8 H31 1s 0.62013 9 H32 1s 0.62484 10 O4 1s 1.99998 10 O4 2s 1.83684 10 O4 2p 1.36921 1.58391 1.97607 11 H41 1s 0.63318 12 H42 1s 0.62368 13 O5 1s 1.99999 13 O5 2s 1.83365 13 O5 2p 1.42105 1.55542 1.92166 14 H51 1s 0.63980 15 H52 1s 0.63430 16 O6 1s 1.99998 16 O6 2s 1.83262 16 O6 2p 1.77562 1.55372 1.56566 17 H61 1s 0.62945 18 H62 1s 0.62285 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.555880 O3 7 2.000 2 1 -20.551778 O1 1 2.000 3 1 -20.542294 O2 4 2.000 4 1 -20.540447 O4 10 2.000 5 1 -20.532735 O6 16 2.000 6 1 -20.529292 O5 13 2.000 7 1 -0.977724 O4 10 1.985 8 1 -0.933855 O3 7 1.988 9 1 -0.901558 O5 13 2.000 10 1 -0.886547 O1 1 1.975 (other: 0.025) 11 1 -0.865450 O2 4 1.999 12 1 -0.863439 O6 16 2.000 13 1 -0.857950 O1 1 1.462 H11 2 0.526 14 1 -0.853081 O3 7 1.421 H32 9 0.576 15 1 -0.845472 O4 10 1.431 H41 11 0.565 16 1 -0.827775 O2 4 1.397 H21 5 0.599 17 1 -0.821836 O3 7 1.367 H31 8 0.618 18 1 -0.820345 O6 16 1.416 H61 17 0.581 19 1 -0.818876 O2 4 1.386 H22 6 0.608 20 1 -0.809405 O5 13 1.387 H51 14 0.610 21 1 -0.806947 O5 13 1.385 H52 15 0.612 22 1 -0.802524 O4 10 1.360 H42 12 0.620 23 1 -0.800920 O1 1 1.360 H12 3 0.608 H11 2 0.023 24 1 -0.799669 O6 16 1.385 H62 18 0.606 25 1 -0.699064 O1 1 1.960 H32 9 0.031 26 1 -0.682691 O2 4 1.937 H41 11 0.051 27 1 -0.672243 O6 16 1.912 H11 2 0.073 28 1 -0.649286 O3 7 1.968 H51 14 0.023 29 1 -0.587519 O5 13 1.948 H61 17 0.042 30 1 -0.570387 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 46.98 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 10 313.13 1000 520 4100 1001 1002 1003 1004 9001 700 2100 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD HF INT IBBA HF INT CCSD CPU TIMES * 177520.05 0.70 26872.65 6.19 2943.84 564.31 0.57 0.74 26886.66 6.18 2756.62 REAL TIME * 177625.99 SEC DISK USED * 1.93 GB SF USED * 361.15 MB GA USED * 0.03 MB (max) 0.01 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O3 H31 H32 O4 H41 H42 MOs in active region: 1.1 4.1 7.1 8.1 14.1 15.1 17.1 22.1 28.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Embedding using integral direct mode Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.475E-05 0.619E-05 0.887E-05 0.966E-05 0.108E-04 0.117E-04 0.136E-04 0.153E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.003000000 Number of functions on active atoms =344 Number of functions on enviorment atoms =688 Mulliken net orbital population of ALL AOs = 21.96624426 Mulliken net orbital population of active AOs = 0.13232480 Mulliken net opbital population on environment AOs = 21.83391946 Functions with sufficent density 1- 20 5 6 18 84 177 178 179 188 256 302 345 346 347 348 349 350 351 352 353 354 21- 40 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 41- 60 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 61- 80 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 81-100 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 101-120 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 121-140 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 141-160 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 161-180 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 181-200 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 201-220 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 221-240 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 241-260 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 261-280 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 281-300 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 301-320 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 321-340 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 341-360 675 676 677 678 679 680 681 682 683 684 685 686 687 688 693 694 695 772 818 865 361-363 866 944 990 Keeping basis centres : 1 [O] 2 [H] 4 [O] 5 [H] 6 [H] 7 [O] 8 [H] 9 [H] 10 [O] 11 [H] 12 [H] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 5 6 16 17 18 84 177 178 179 180 181 188 189 190 256 302 345 346 347 348 21- 40 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 41- 60 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 61- 80 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 81-100 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 101-120 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 121-140 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 141-160 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 161-180 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 181-200 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 201-220 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 221-240 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 241-260 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 261-280 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 281-300 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 301-320 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 321-340 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 341-360 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 361-371 693 694 695 696 697 772 818 865 866 944 990 Number of functions is being trimmed from1032 to 371 Trimmed basis set is: Basis set: RE-BASIS Basis size: 371 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 61420.000000 0.000000 1 s 9199.000000 0.000000 1 s 2091.000000 0.000000 1 s 590.900000 0.000000 1 s 192.300000 0.000000 1 s 69.320000 0.000000 1 s 26.970000 0.000000 1 s 11.100000 0.000000 1 s 4.682000 0.000000 1 s 1.428000 0.000000 1 s 0.554700 0.000000 1 s 0.206700 1.000000 1 s 0.069590 1.000000 1 p 63.420000 0.000000 1 p 14.660000 0.000000 1 p 4.459000 0.000000 1 p 1.531000 0.000000 1 p 0.530200 0.000000 1 p 0.175000 1.000000 2 s 82.640000 0.000000 2 s 12.410000 0.000000 2 s 2.824000 0.000000 2 s 0.797700 0.000000 2 s 0.258100 0.000000 2 s 0.089890 1.000000 3 s 61420.000000 0.000000 3 s 9199.000000 0.000000 3 s 2091.000000 0.000000 3 s 590.900000 0.000000 3 s 192.300000 0.000000 3 s 69.320000 0.000000 3 s 26.970000 0.000000 3 s 11.100000 0.000000 3 s 4.682000 0.000000 3 s 1.428000 0.000000 3 s 0.554700 0.000000 3 s 0.206700 1.000000 3 s 0.069590 1.000000 3 p 63.420000 0.006044 0.000000 3 p 14.660000 0.041799 0.000000 3 p 4.459000 0.161143 0.000000 3 p 1.531000 0.356731 0.000000 3 p 0.530200 0.448309 0.000000 3 p 0.175000 0.244940 1.000000 4 s 82.640000 0.000000 4 s 12.410000 0.000000 4 s 2.824000 0.000000 4 s 0.797700 0.000000 4 s 0.258100 0.000000 4 s 0.089890 1.000000 5 s 82.640000 0.000000 5 s 12.410000 0.000000 5 s 2.824000 0.000000 5 s 0.797700 0.000000 5 s 0.258100 0.000000 5 s 0.089890 1.000000 6 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 6 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 6 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 6 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 6 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 6 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 6 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 6 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 6 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 6 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 6 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 6 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 6 s 0.069590 1.000000 6 p 63.420000 0.006044 0.000000 0.000000 0.000000 6 p 14.660000 0.041799 0.000000 0.000000 0.000000 6 p 4.459000 0.161143 0.000000 0.000000 0.000000 6 p 1.531000 0.356731 1.000000 0.000000 0.000000 6 p 0.530200 0.448309 0.000000 1.000000 0.000000 6 p 0.175000 0.244940 0.000000 0.000000 1.000000 6 p 0.053480 1.000000 6 d 3.775000 0.577350 6 d 1.300000 0.577350 6 d 0.444000 0.577350 6 d 0.154000 0.577350 6 f 2.666000 0.258199 6 f 0.859000 0.258199 6 f 0.324000 0.258199 6 g 1.846000 0.097590 6 g 0.714000 0.097590 7 s 82.640000 0.002006 0.000000 0.000000 0.000000 7 s 12.410000 0.015343 0.000000 0.000000 0.000000 7 s 2.824000 0.075579 0.000000 0.000000 0.000000 7 s 0.797700 0.256875 1.000000 0.000000 0.000000 7 s 0.258100 0.497368 0.000000 1.000000 0.000000 7 s 0.089890 0.296133 0.000000 0.000000 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0.000000 15 s 0.089890 0.296133 0.000000 0.000000 1.000000 15 s 0.023630 1.000000 15 p 2.292000 1.000000 15 p 0.838000 1.000000 15 p 0.292000 1.000000 15 p 0.084800 1.000000 15 d 2.062000 0.577350 15 d 0.662000 0.577350 15 d 0.190000 0.577350 15 f 1.397000 0.258199 15 f 0.360000 0.258199 16 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 16 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 16 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 16 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 16 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 16 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 16 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 16 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 16 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 16 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 16 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 16 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 16 s 0.069590 1.000000 16 p 63.420000 0.006044 0.000000 0.000000 0.000000 16 p 14.660000 0.041799 0.000000 0.000000 0.000000 16 p 4.459000 0.161143 0.000000 0.000000 0.000000 16 p 1.531000 0.356731 1.000000 0.000000 0.000000 16 p 0.530200 0.448309 0.000000 1.000000 0.000000 16 p 0.175000 0.244940 0.000000 0.000000 1.000000 16 p 0.053480 1.000000 16 d 3.775000 0.577350 16 d 1.300000 0.577350 16 d 0.444000 0.577350 16 d 0.154000 0.577350 16 f 2.666000 0.258199 16 f 0.859000 0.258199 16 f 0.324000 0.258199 16 g 1.846000 0.097590 16 g 0.714000 0.097590 17 s 82.640000 0.002006 0.000000 0.000000 0.000000 17 s 12.410000 0.015343 0.000000 0.000000 0.000000 17 s 2.824000 0.075579 0.000000 0.000000 0.000000 17 s 0.797700 0.256875 1.000000 0.000000 0.000000 17 s 0.258100 0.497368 0.000000 1.000000 0.000000 17 s 0.089890 0.296133 0.000000 0.000000 1.000000 17 s 0.023630 1.000000 17 p 2.292000 1.000000 17 p 0.838000 1.000000 17 p 0.292000 1.000000 17 p 0.084800 1.000000 17 d 2.062000 0.577350 17 d 0.662000 0.577350 17 d 0.190000 0.577350 17 f 1.397000 0.258199 17 f 0.360000 0.258199 18 s 82.640000 0.002006 0.000000 0.000000 0.000000 18 s 12.410000 0.015343 0.000000 0.000000 0.000000 18 s 2.824000 0.075579 0.000000 0.000000 0.000000 18 s 0.797700 0.256875 1.000000 0.000000 0.000000 18 s 0.258100 0.497368 0.000000 1.000000 0.000000 18 s 0.089890 0.296133 0.000000 0.000000 1.000000 18 s 0.023630 1.000000 18 p 2.292000 1.000000 18 p 0.838000 1.000000 18 p 0.292000 1.000000 18 p 0.084800 1.000000 18 d 2.062000 0.577350 18 d 0.662000 0.577350 18 d 0.190000 0.577350 18 f 1.397000 0.258199 18 f 0.360000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 0.00 2.872302451 -0.739837226 2.587473481 2 H11 0.00 1.114872273 -1.362093804 2.841067168 3 O2 0.00 1.378439935 3.695314083 -0.113721828 4 H21 0.00 2.070708975 2.651580550 1.227452707 5 H22 0.00 2.064068477 2.891071211 -1.605148488 6 O3 8.00 3.135930584 -0.914926021 -2.623419851 7 H31 1.00 4.498825631 -1.737132630 -3.498990436 8 H32 1.00 3.442272196 -1.193445196 -0.824149247 9 O4 8.00 -3.602349006 2.328401478 -0.006999546 10 H41 1.00 -1.900905744 3.072173114 -0.060459898 11 H42 1.00 -4.756064600 3.726008905 -0.126609761 12 O5 0.00 -2.162538326 -2.356006597 -2.556372368 13 H51 0.00 -0.415921161 -1.962442786 -2.953335797 14 H52 0.00 -2.946419399 -0.715571253 -2.334524191 15 O6 0.00 -1.929325336 -2.162116917 2.694734336 16 H61 0.00 -2.073694742 -2.741486160 0.942434764 17 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 3-4 1.835038214 3-5 1.827907705 6-7 1.816626122 6-8 1.846291640 ( 0.995651364) ( 0.971060404) ( 0.967287101) ( 0.961317144) ( 0.977015461) 9-10 1.857676891 9-11 1.816224874 12-13 1.833887663 12-14 1.831587909 15-16 1.851233382 ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) ( 0.979630518) 15-17 1.830678416 ( 0.968753298) Bond angles 4- 3- 5 101.80474077 7- 6- 8 106.07790594 10- 9-11 105.77218906 13-12-14 103.98227843 16-15-17 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 612 NUMBER OF SYMMETRY AOS: 526 NUMBER OF CONTRACTIONS: 371 ( 371A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 30.49585626 Eigenvalues of metric 1 0.603E-04 0.639E-04 0.770E-04 0.814E-04 0.201E-03 0.220E-03 0.297E-03 0.361E-03 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -273.25790500277549 30.495856260110138 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 0.00 2.872302451 -0.739837226 2.587473481 2 H11 0.00 1.114872273 -1.362093804 2.841067168 3 O2 0.00 1.378439935 3.695314083 -0.113721828 4 H21 0.00 2.070708975 2.651580550 1.227452707 5 H22 0.00 2.064068477 2.891071211 -1.605148488 6 O3 8.00 3.135930584 -0.914926021 -2.623419851 7 H31 1.00 4.498825631 -1.737132630 -3.498990436 8 H32 1.00 3.442272196 -1.193445196 -0.824149247 9 O4 8.00 -3.602349006 2.328401478 -0.006999546 10 H41 1.00 -1.900905744 3.072173114 -0.060459898 11 H42 1.00 -4.756064600 3.726008905 -0.126609761 12 O5 0.00 -2.162538326 -2.356006597 -2.556372368 13 H51 0.00 -0.415921161 -1.962442786 -2.953335797 14 H52 0.00 -2.946419399 -0.715571253 -2.334524191 15 O6 0.00 -1.929325336 -2.162116917 2.694734336 16 H61 0.00 -2.073694742 -2.741486160 0.942434764 17 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 3-4 1.835038214 3-5 1.827907705 6-7 1.816626122 6-8 1.846291640 ( 0.995651364) ( 0.971060404) ( 0.967287101) ( 0.961317144) ( 0.977015461) 9-10 1.857676891 9-11 1.816224874 12-13 1.833887663 12-14 1.831587909 15-16 1.851233382 ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) ( 0.979630518) 15-17 1.830678416 ( 0.968753298) Bond angles 4- 3- 5 101.80474077 7- 6- 8 106.07790594 10- 9-11 105.77218906 13-12-14 103.98227843 16-15-17 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 612 NUMBER OF SYMMETRY AOS: 526 NUMBER OF CONTRACTIONS: 371 ( 371A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 30.49585626 Eigenvalues of metric 1 0.603E-04 0.639E-04 0.770E-04 0.814E-04 0.201E-03 0.220E-03 0.297E-03 0.361E-03 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 12.53 500 610 700 702 900 950 970 1005 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 16 348.27 1000 520 4100 1001 1002 1003 1004 700 2100 701 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS GEOM RHF GEOM 702 1005 5100 9000 9001 5000 GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT 4 2 8.53 8000 8001 PROGRAMS * TOTAL INT IBBA HF INT CCSD HF INT IBBA HF INT CPU TIMES * 185034.11 0.58 0.70 26872.65 6.19 2943.84 564.31 0.57 0.74 26886.66 6.18 REAL TIME * 185140.98 SEC DISK USED * 1.93 GB SF USED * 361.15 MB GA USED * 0.03 MB (max) 0.01 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) INTEGRAL THRESHOLDS: 1.00E-11 (Initial) 1.00E-11 (Final) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-10 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -448.67413427 150.348652 12.86696 0.55804 -11.82831 0 68.0 68.1 start 2 0.000D+00 0.355D-01 -444.51897853 196.207622 -30.96732 13.64083 12.67026 1 63.9 132.0 diag 3 0.600D+00 0.441D-01 -455.76951761 191.553223 1.61501 0.65674 0.58155 2 58.9 190.8 diag 4 0.353D-01 0.168D-01 -456.39805269 175.870850 1.21154 0.29411 0.58072 3 57.0 247.9 diag 5 0.111D-01 0.253D-02 -456.41234711 176.489318 1.09607 0.44925 0.52338 4 55.2 303.1 diag 6 0.217D-02 0.451D-03 -456.41310061 176.532064 1.11571 0.43753 0.52535 5 53.2 356.3 diag 7 0.574D-03 0.164D-03 -456.41322850 176.556433 1.11295 0.43645 0.52852 6 50.9 407.2 diag 8 0.153D-03 0.528D-04 -456.41324318 176.531724 1.11224 0.43482 0.53011 7 49.4 456.6 orth 9 0.647D-04 0.112D-04 -456.41324375 176.535105 1.11248 0.43523 0.52999 8 45.6 502.2 diag 10 0.116D-04 0.265D-05 -456.41324378 176.534310 1.11266 0.43525 0.52996 9 43.2 545.4 diag 11 0.425D-05 0.410D-06 -456.41324382 176.534287 1.11268 0.43525 0.52995 0 38.6 584.0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.413243821968 Nuclear energy -273.25790500 One-electron energy -271.42248299 Two-electron energy 88.26714330 Projector correction 0.8622E-06 Virial quotient -3.00155891 !RHF STATE 1.1 Dipole moment 1.11267836 0.43525168 0.52995100 Dipole moment /Debye 2.82796107 1.10622695 1.34691287 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.561024 -20.543801 -1.355716 -1.338451 -0.723323 -0.705358 -0.599622 -0.585368 -0.524173 -0.507264 11.1 12.1 0.031430 0.037339 HOMO 10.1 -0.507264 = -13.8034eV LUMO 11.1 0.031430 = 0.8553eV LUMO-HOMO 0.538694 = 14.6586eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 12.53 500 610 700 702 900 950 970 1005 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 17 351.14 1000 520 4100 1001 1002 1003 1004 700 2100 701 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS GEOM RHF GEOM 702 1005 5100 9000 9001 5000 2101 GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD HF INT IBBA HF CPU TIMES * 185618.30 584.19 0.58 0.70 26872.65 6.19 2943.84 564.31 0.57 0.74 26886.66 REAL TIME * 185725.36 SEC DISK USED * 1.93 GB SF USED * 361.15 MB GA USED * 0.03 MB (max) 0.01 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(5) = -456.41324382 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Integral-direct implementation by R. Lindh, M. Schuetz, and H.-J. Werner, 1997 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 361 ( 361 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 2888 Number of doubly external CSFs: 4171716 Total number of CSFs: 4174605 Length of J-op integral file: 0.00 MB Length of K-op integral file: 9.45 MB Length of 3-ext integral record: 0.00 MB Integral thresholds in DTRAF: 1.0D-10 (AO) 1.0D-10 (SO) 1.0D-11 (PROD) Paging enabled Number of operators formed in this pass: 36 Memory needed by dtraf: 8.57 MW Disk space for bucket sort: 22.32 MW D2EXT transformation finished. Total time: 158.59 sec (Integrals: 0.00 sec, Transformation: 158.28 sec, Sort: 0.31 sec) Reference energy: -456.41324469 MP2 singlet pair energy: -0.36441990 MP2 triplet pair energy: -0.19871538 MP2 correlation energy: -0.56313528 MP2 total energy: -456.97637997 SCS-MP2 correlation energy: -0.56094900 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.97419369 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12127620 -0.56782995 -456.98107464 -0.00469467 0.00548446 0.12D-02 0.17D-02 1 1 379.46 219.39 2 1.12726186 -0.56834955 -456.98159424 -0.00051960 -0.00872140 0.20D-04 0.18D-03 2 2 768.58 305.68 3 1.12942533 -0.56845102 -456.98169571 -0.00010147 -0.00168975 0.10D-04 0.85D-05 3 3 1157.26 335.09 4 1.13007778 -0.56845339 -456.98169808 -0.00000237 -0.00033044 0.58D-06 0.82D-06 4 4 1546.64 349.51 5 1.13020061 -0.56844935 -456.98169404 0.00000403 -0.00004161 0.18D-06 0.52D-07 5 5 1933.36 357.59 6 1.13024327 -0.56844534 -456.98169003 0.00000402 -0.00001070 0.16D-07 0.38D-08 6 6 2323.11 363.41 7 1.13025122 -0.56844491 -456.98168960 0.00000042 -0.00000046 0.13D-08 0.54D-09 6 1 2712.23 367.48 8 1.13025304 -0.56844482 -456.98168952 0.00000009 0.00000033 0.14D-09 0.56D-10 6 2 3101.84 370.61 Norm of t1 vector: 0.04566418 S-energy: -0.00000014 T1 diagnostic: 0.00807236 D1 diagnostic: 0.01729378 RESULTS ======= Reference energy -456.413244690955 CCSD singlet pair energy -0.390799031651 CCSD triplet pair energy -0.177645657497 CCSD correlation energy -0.568444824781 !CCSD total energy -456.981689515736 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 160.28 0.55 160.83 161.85 CCSD iterations 2941.72 11.15 2952.87 2964.85 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 12223587 Max. memory used in ccsd: 15816903 Max. memory used in cckext: 12652751 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 74.25 500 610 700 702 900 950 970 1005 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1380 S T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 17 351.14 1000 520 4100 1001 1002 1003 1004 700 2100 701 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS GEOM RHF GEOM 702 1005 5100 9000 9001 5000 2101 GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD HF INT IBBA HF INT CCSD HF INT IBBA CPU TIMES * 188720.38 3102.07 584.19 0.58 0.70 26872.65 6.19 2943.84 564.31 0.57 0.74 REAL TIME * 188852.35 SEC DISK USED * 2.15 GB SF USED * 370.40 MB GA USED * 0.03 MB (max) 0.01 MB (current) ********************************************************************************************************************************** SETTING FINAL(5) = -456.98168952 AU SETTING CORRECT(5) = -0.02367386 AU SETTING FINAL_CORRECT(5) = -457.00536337 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 6.00000000 SETTING BASIS = AVQZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.475E-05 0.619E-05 0.887E-05 0.966E-05 0.108E-04 0.117E-04 0.136E-04 0.153E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 46.98 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 10 347.21 1000 520 4100 1001 1002 1003 1004 1005 9001 700 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD HF INT IBBA HF INT CCSD HF INT CPU TIMES * 188726.60 6.21 3102.07 584.19 0.58 0.70 26872.65 6.19 2943.84 564.31 0.57 REAL TIME * 188858.80 SEC DISK USED * 2.15 GB SF USED * 370.40 MB GA USED * 0.03 MB (max) 0.01 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) INTEGRAL THRESHOLDS: 1.00E-12 (Initial) 1.00E-12 (Final) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-11 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -456.26960701 963.640366 1.42380 0.51861 0.18065 0 3774.2 3834.5 start 2 0.000D+00 0.266D-02 -456.39798718 946.565625 0.93418 0.30139 0.13843 1 3630.2 7464.7 diag 3 0.208D-02 0.146D-02 -456.43570139 953.874660 1.03112 0.35353 0.14505 2 3430.1 10894.8 diag 4 0.706D-03 0.179D-03 -456.43682957 953.294844 1.01975 0.34962 0.14257 3 3256.9 14151.6 diag 5 0.124D-03 0.397D-04 -456.43690996 953.345039 1.01732 0.34895 0.14331 4 3030.5 17182.2 diag 6 0.296D-04 0.109D-04 -456.43691664 953.338796 1.01633 0.34859 0.14264 5 2800.9 19983.1 diag 7 0.943D-05 0.516D-05 -456.43691757 953.339051 1.01651 0.34869 0.14301 6 2544.1 22527.2 diag 8 0.340D-05 0.122D-05 -456.43691768 953.340123 1.01643 0.34864 0.14298 7 2381.5 24908.6 diag 9 0.138D-05 0.237D-06 -456.43691768 953.339757 1.01641 0.34864 0.14299 0 1975.0 26883.6 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.436917678982 Nuclear energy 305.04693910 One-electron energy -1238.15373529 Two-electron energy 476.66987851 Virial quotient -1.00098665 !RHF STATE 1.1 Dipole moment 1.01641237 0.34864324 0.14298929 Dipole moment /Debye 2.58329334 0.88610470 0.36341872 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.577132 -20.571894 -20.561784 -20.561031 -20.550144 -20.541407 -1.375259 -1.360367 -1.356836 -1.347647 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337075 -1.326036 -0.748537 -0.732073 -0.726224 -0.711283 -0.702008 -0.697775 -0.628858 -0.621656 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598625 -0.587756 -0.578722 -0.553170 -0.524487 -0.522790 -0.512061 -0.508648 -0.500327 -0.485379 31.1 32.1 0.019792 0.031041 HOMO 30.1 -0.485379 = -13.2078eV LUMO 31.1 0.019792 = 0.5386eV LUMO-HOMO 0.505171 = 13.7464eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 46.98 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 11 369.09 1000 520 4100 1001 1002 1003 1004 1005 9001 700 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS CHANGE-E GEOM 2100 RHF PROGRAMS * TOTAL HF INT CCSD HF INT IBBA HF INT CCSD HF CPU TIMES * 215613.87 26887.27 6.21 3102.07 584.19 0.58 0.70 26872.65 6.19 2943.84 564.31 REAL TIME * 215750.10 SEC DISK USED * 2.15 GB SF USED * 370.40 MB GA USED * 0.03 MB (max) 0.01 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(6) = -456.43691768 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841661 0.997801 1 O1 - 2 H11 0.734041 0.805314 1 O1 - 9 H32 0.061853 0.053025 1 O1 - 16 O6 0.046208 0.016680 1 O1 - 5 H21 0.040733 0.034596 1 O1 - 7 O3 0.024321 0.008999 2 H11 - 1 O1 0.734041 0.805314 2 H11 - 16 O6 0.122259 0.103199 3 H12 - 1 O1 0.841661 0.997801 4 O2 - 6 H22 0.831273 0.963266 4 O2 - 5 H21 0.815261 0.930640 4 O2 - 11 H41 0.088497 0.073430 4 O2 - 10 O4 0.035394 0.012888 5 H21 - 4 O2 0.815261 0.930640 5 H21 - 1 O1 0.040733 0.034596 6 H22 - 4 O2 0.831273 0.963266 6 H22 - 7 O3 0.021466 0.018421 7 O3 - 8 H31 0.847918 0.998259 7 O3 - 9 H32 0.791645 0.895841 7 O3 - 14 H51 0.044800 0.036958 7 O3 - 1 O1 0.024321 0.008999 7 O3 - 6 H22 0.021466 0.018421 8 H31 - 7 O3 0.847918 0.998259 9 H32 - 7 O3 0.791645 0.895841 9 H32 - 1 O1 0.061853 0.053025 10 O4 - 12 H42 0.849913 0.997875 10 O4 - 11 H41 0.772361 0.856341 10 O4 - 4 O2 0.035394 0.012888 10 O4 - 15 H52 0.032642 0.027339 10 O4 - 18 H62 0.025551 0.021953 11 H41 - 10 O4 0.772361 0.856341 11 H41 - 4 O2 0.088497 0.073430 12 H42 - 10 O4 0.849913 0.997875 13 O5 - 15 H52 0.829089 0.944197 13 O5 - 14 H51 0.820682 0.924701 13 O5 - 17 H61 0.070404 0.057727 13 O5 - 16 O6 0.029124 0.010547 14 H51 - 13 O5 0.820682 0.924701 14 H51 - 7 O3 0.044800 0.036958 15 H52 - 13 O5 0.829089 0.944197 15 H52 - 10 O4 0.032642 0.027339 16 O6 - 18 H62 0.826855 0.956163 16 O6 - 17 H61 0.788237 0.884946 16 O6 - 2 H11 0.122259 0.103199 16 O6 - 1 O1 0.046208 0.016680 16 O6 - 13 O5 0.029124 0.010547 17 H61 - 16 O6 0.788237 0.884946 17 H61 - 13 O5 0.070404 0.057727 18 H62 - 16 O6 0.826855 0.956163 18 H62 - 10 O4 0.025551 0.021953 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767696 2 H11 0.861464 3 H12 0.852320 4 O2 1.801489 5 H21 0.861723 6 H22 0.857996 7 O3 1.760973 8 H31 0.855702 9 H32 0.859251 10 O4 1.741683 11 H41 0.865444 12 H42 0.858382 13 O5 1.786467 14 H51 0.870256 15 H52 0.866265 16 O6 1.827717 17 H61 0.862690 18 H62 0.857756 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83477 4.93587 8.77065 -0.77065 2 H11 0.62780 0.62780 0.37220 3 H12 0.61571 0.61571 0.38429 4 O2 3.83358 4.89493 8.72851 -0.72851 5 H21 0.62814 0.62814 0.37186 6 H22 0.62317 0.62317 0.37683 7 O3 3.83765 4.91478 8.75243 -0.75243 8 H31 0.62013 0.62013 0.37987 9 H32 0.62484 0.62484 0.37516 10 O4 3.83682 4.92918 8.76600 -0.76600 11 H41 0.63318 0.63318 0.36682 12 H42 0.62368 0.62368 0.37632 13 O5 3.83364 4.89813 8.73177 -0.73177 14 H51 0.63980 0.63980 0.36020 15 H52 0.63430 0.63430 0.36570 16 O6 3.83260 4.89501 8.72761 -0.72761 17 H61 0.62945 0.62945 0.37055 18 H62 0.62285 0.62285 0.37715 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83481 1 O1 2p 1.44105 1.86892 1.62590 2 H11 1s 0.62780 3 H12 1s 0.61571 4 O2 1s 1.99998 4 O2 2s 1.83360 4 O2 2p 1.79740 1.75853 1.33900 5 H21 1s 0.62814 6 H22 1s 0.62317 7 O3 1s 1.99998 7 O3 2s 1.83767 7 O3 2p 1.65531 1.85865 1.40082 8 H31 1s 0.62013 9 H32 1s 0.62484 10 O4 1s 1.99998 10 O4 2s 1.83684 10 O4 2p 1.36921 1.58391 1.97607 11 H41 1s 0.63318 12 H42 1s 0.62368 13 O5 1s 1.99999 13 O5 2s 1.83365 13 O5 2p 1.42105 1.55542 1.92166 14 H51 1s 0.63980 15 H52 1s 0.63430 16 O6 1s 1.99998 16 O6 2s 1.83262 16 O6 2p 1.77562 1.55372 1.56566 17 H61 1s 0.62945 18 H62 1s 0.62285 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.555880 O3 7 2.000 2 1 -20.551778 O1 1 2.000 3 1 -20.542294 O2 4 2.000 4 1 -20.540447 O4 10 2.000 5 1 -20.532735 O6 16 2.000 6 1 -20.529292 O5 13 2.000 7 1 -0.977724 O4 10 1.985 8 1 -0.933855 O3 7 1.988 9 1 -0.901558 O5 13 2.000 10 1 -0.886547 O1 1 1.975 (other: 0.025) 11 1 -0.865450 O2 4 1.999 12 1 -0.863439 O6 16 2.000 13 1 -0.857950 O1 1 1.462 H11 2 0.526 14 1 -0.853081 O3 7 1.421 H32 9 0.576 15 1 -0.845472 O4 10 1.431 H41 11 0.565 16 1 -0.827775 O2 4 1.397 H21 5 0.599 17 1 -0.821836 O3 7 1.367 H31 8 0.618 18 1 -0.820345 O6 16 1.416 H61 17 0.581 19 1 -0.818876 O2 4 1.386 H22 6 0.608 20 1 -0.809405 O5 13 1.387 H51 14 0.610 21 1 -0.806947 O5 13 1.385 H52 15 0.612 22 1 -0.802524 O4 10 1.360 H42 12 0.620 23 1 -0.800920 O1 1 1.360 H12 3 0.608 H11 2 0.023 24 1 -0.799669 O6 16 1.385 H62 18 0.606 25 1 -0.699064 O1 1 1.960 H32 9 0.031 26 1 -0.682691 O2 4 1.937 H41 11 0.051 27 1 -0.672243 O6 16 1.912 H11 2 0.073 28 1 -0.649286 O3 7 1.968 H51 14 0.023 29 1 -0.587519 O5 13 1.948 H61 17 0.042 30 1 -0.570387 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 46.98 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 11 377.63 1000 520 4100 1001 1002 1003 1004 1005 9001 700 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS CHANGE-E GEOM 2100 RHF PROGRAMS * TOTAL IBBA HF INT CCSD HF INT IBBA HF INT CCSD CPU TIMES * 215614.60 0.72 26887.27 6.21 3102.07 584.19 0.58 0.70 26872.65 6.19 2943.84 REAL TIME * 215750.93 SEC DISK USED * 2.15 GB SF USED * 370.40 MB GA USED * 0.03 MB (max) 0.01 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O3 H31 H32 O4 H41 H42 MOs in active region: 1.1 4.1 7.1 8.1 14.1 15.1 17.1 22.1 28.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Embedding using integral direct mode Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.475E-05 0.619E-05 0.887E-05 0.966E-05 0.108E-04 0.117E-04 0.136E-04 0.153E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.002000000 Number of functions on active atoms =344 Number of functions on enviorment atoms =688 Mulliken net orbital population of ALL AOs = 21.96624426 Mulliken net orbital population of active AOs = 0.13232479 Mulliken net opbital population on environment AOs = 21.83391946 Functions with sufficent density 1- 20 5 6 9 18 84 177 178 179 188 256 302 345 346 347 348 349 350 351 352 353 21- 40 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 41- 60 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 61- 80 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 81-100 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 101-120 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 121-140 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 141-160 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 161-180 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 181-200 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 201-220 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 221-240 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 241-260 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 261-280 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 281-300 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 301-320 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 321-340 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 341-360 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 693 694 695 696 769 361-368 771 772 780 818 865 866 944 990 Keeping basis centres : 1 [O] 2 [H] 4 [O] 5 [H] 6 [H] 7 [O] 8 [H] 9 [H] 10 [O] 11 [H] 12 [H] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 5 6 7 8 9 16 17 18 84 177 178 179 180 181 188 189 190 256 302 345 21- 40 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 41- 60 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 61- 80 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 81-100 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 101-120 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 121-140 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 141-160 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 161-180 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 181-200 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 201-220 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 221-240 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 241-260 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 261-280 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 281-300 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 301-320 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 321-340 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 341-360 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 361-379 686 687 688 693 694 695 696 697 769 771 772 780 781 782 818 865 866 944 990 Number of functions is being trimmed from1032 to 379 Trimmed basis set is: Basis set: RE-BASIS Basis size: 379 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 61420.000000 0.000000 1 s 9199.000000 0.000000 1 s 2091.000000 0.000000 1 s 590.900000 0.000000 1 s 192.300000 0.000000 1 s 69.320000 0.000000 1 s 26.970000 0.000000 1 s 11.100000 0.000000 1 s 4.682000 0.000000 1 s 1.428000 0.000000 1 s 0.554700 0.000000 1 s 0.206700 1.000000 1 s 0.069590 1.000000 1 p 63.420000 0.006044 0.000000 1 p 14.660000 0.041799 0.000000 1 p 4.459000 0.161143 0.000000 1 p 1.531000 0.356731 0.000000 1 p 0.530200 0.448309 0.000000 1 p 0.175000 0.244940 1.000000 2 s 82.640000 0.000000 2 s 12.410000 0.000000 2 s 2.824000 0.000000 2 s 0.797700 0.000000 2 s 0.258100 0.000000 2 s 0.089890 1.000000 3 s 61420.000000 0.000000 3 s 9199.000000 0.000000 3 s 2091.000000 0.000000 3 s 590.900000 0.000000 3 s 192.300000 0.000000 3 s 69.320000 0.000000 3 s 26.970000 0.000000 3 s 11.100000 0.000000 3 s 4.682000 0.000000 3 s 1.428000 0.000000 3 s 0.554700 0.000000 3 s 0.206700 1.000000 3 s 0.069590 1.000000 3 p 63.420000 0.006044 0.000000 3 p 14.660000 0.041799 0.000000 3 p 4.459000 0.161143 0.000000 3 p 1.531000 0.356731 0.000000 3 p 0.530200 0.448309 0.000000 3 p 0.175000 0.244940 1.000000 4 s 82.640000 0.000000 4 s 12.410000 0.000000 4 s 2.824000 0.000000 4 s 0.797700 0.000000 4 s 0.258100 0.000000 4 s 0.089890 1.000000 5 s 82.640000 0.000000 5 s 12.410000 0.000000 5 s 2.824000 0.000000 5 s 0.797700 0.000000 5 s 0.258100 0.000000 5 s 0.089890 1.000000 6 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 6 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 6 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 6 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 6 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 6 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 6 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 6 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 6 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 6 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 6 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 6 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 6 s 0.069590 1.000000 6 p 63.420000 0.006044 0.000000 0.000000 0.000000 6 p 14.660000 0.041799 0.000000 0.000000 0.000000 6 p 4.459000 0.161143 0.000000 0.000000 0.000000 6 p 1.531000 0.356731 1.000000 0.000000 0.000000 6 p 0.530200 0.448309 0.000000 1.000000 0.000000 6 p 0.175000 0.244940 0.000000 0.000000 1.000000 6 p 0.053480 1.000000 6 d 3.775000 0.577350 6 d 1.300000 0.577350 6 d 0.444000 0.577350 6 d 0.154000 0.577350 6 f 2.666000 0.258199 6 f 0.859000 0.258199 6 f 0.324000 0.258199 6 g 1.846000 0.097590 6 g 0.714000 0.097590 7 s 82.640000 0.002006 0.000000 0.000000 0.000000 7 s 12.410000 0.015343 0.000000 0.000000 0.000000 7 s 2.824000 0.075579 0.000000 0.000000 0.000000 7 s 0.797700 0.256875 1.000000 0.000000 0.000000 7 s 0.258100 0.497368 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0.000000 0.000000 0.000000 13 p 1.531000 0.356731 1.000000 0.000000 0.000000 13 p 0.530200 0.448309 0.000000 1.000000 0.000000 13 p 0.175000 0.244940 0.000000 0.000000 1.000000 13 p 0.053480 1.000000 13 d 3.775000 0.577350 13 d 1.300000 0.577350 13 d 0.444000 0.577350 13 d 0.154000 0.577350 13 f 2.666000 0.258199 13 f 0.859000 0.258199 13 f 0.324000 0.258199 13 g 1.846000 0.097590 13 g 0.714000 0.097590 14 s 82.640000 0.002006 0.000000 0.000000 0.000000 14 s 12.410000 0.015343 0.000000 0.000000 0.000000 14 s 2.824000 0.075579 0.000000 0.000000 0.000000 14 s 0.797700 0.256875 1.000000 0.000000 0.000000 14 s 0.258100 0.497368 0.000000 1.000000 0.000000 14 s 0.089890 0.296133 0.000000 0.000000 1.000000 14 s 0.023630 1.000000 14 p 2.292000 1.000000 14 p 0.838000 1.000000 14 p 0.292000 1.000000 14 p 0.084800 1.000000 14 d 2.062000 0.577350 14 d 0.662000 0.577350 14 d 0.190000 0.577350 14 f 1.397000 0.258199 14 f 0.360000 0.258199 15 s 82.640000 0.002006 0.000000 0.000000 0.000000 15 s 12.410000 0.015343 0.000000 0.000000 0.000000 15 s 2.824000 0.075579 0.000000 0.000000 0.000000 15 s 0.797700 0.256875 1.000000 0.000000 0.000000 15 s 0.258100 0.497368 0.000000 1.000000 0.000000 15 s 0.089890 0.296133 0.000000 0.000000 1.000000 15 s 0.023630 1.000000 15 p 2.292000 1.000000 15 p 0.838000 1.000000 15 p 0.292000 1.000000 15 p 0.084800 1.000000 15 d 2.062000 0.577350 15 d 0.662000 0.577350 15 d 0.190000 0.577350 15 f 1.397000 0.258199 15 f 0.360000 0.258199 16 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 16 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 16 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 16 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 16 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 16 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 16 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 16 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 16 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 16 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 16 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 16 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 16 s 0.069590 1.000000 16 p 63.420000 0.006044 0.000000 0.000000 0.000000 16 p 14.660000 0.041799 0.000000 0.000000 0.000000 16 p 4.459000 0.161143 0.000000 0.000000 0.000000 16 p 1.531000 0.356731 1.000000 0.000000 0.000000 16 p 0.530200 0.448309 0.000000 1.000000 0.000000 16 p 0.175000 0.244940 0.000000 0.000000 1.000000 16 p 0.053480 1.000000 16 d 3.775000 0.577350 16 d 1.300000 0.577350 16 d 0.444000 0.577350 16 d 0.154000 0.577350 16 f 2.666000 0.258199 16 f 0.859000 0.258199 16 f 0.324000 0.258199 16 g 1.846000 0.097590 16 g 0.714000 0.097590 17 s 82.640000 0.002006 0.000000 0.000000 0.000000 17 s 12.410000 0.015343 0.000000 0.000000 0.000000 17 s 2.824000 0.075579 0.000000 0.000000 0.000000 17 s 0.797700 0.256875 1.000000 0.000000 0.000000 17 s 0.258100 0.497368 0.000000 1.000000 0.000000 17 s 0.089890 0.296133 0.000000 0.000000 1.000000 17 s 0.023630 1.000000 17 p 2.292000 1.000000 17 p 0.838000 1.000000 17 p 0.292000 1.000000 17 p 0.084800 1.000000 17 d 2.062000 0.577350 17 d 0.662000 0.577350 17 d 0.190000 0.577350 17 f 1.397000 0.258199 17 f 0.360000 0.258199 18 s 82.640000 0.002006 0.000000 0.000000 0.000000 18 s 12.410000 0.015343 0.000000 0.000000 0.000000 18 s 2.824000 0.075579 0.000000 0.000000 0.000000 18 s 0.797700 0.256875 1.000000 0.000000 0.000000 18 s 0.258100 0.497368 0.000000 1.000000 0.000000 18 s 0.089890 0.296133 0.000000 0.000000 1.000000 18 s 0.023630 1.000000 18 p 2.292000 1.000000 18 p 0.838000 1.000000 18 p 0.292000 1.000000 18 p 0.084800 1.000000 18 d 2.062000 0.577350 18 d 0.662000 0.577350 18 d 0.190000 0.577350 18 f 1.397000 0.258199 18 f 0.360000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 0.00 2.872302451 -0.739837226 2.587473481 2 H11 0.00 1.114872273 -1.362093804 2.841067168 3 O2 0.00 1.378439935 3.695314083 -0.113721828 4 H21 0.00 2.070708975 2.651580550 1.227452707 5 H22 0.00 2.064068477 2.891071211 -1.605148488 6 O3 8.00 3.135930584 -0.914926021 -2.623419851 7 H31 1.00 4.498825631 -1.737132630 -3.498990436 8 H32 1.00 3.442272196 -1.193445196 -0.824149247 9 O4 8.00 -3.602349006 2.328401478 -0.006999546 10 H41 1.00 -1.900905744 3.072173114 -0.060459898 11 H42 1.00 -4.756064600 3.726008905 -0.126609761 12 O5 0.00 -2.162538326 -2.356006597 -2.556372368 13 H51 0.00 -0.415921161 -1.962442786 -2.953335797 14 H52 0.00 -2.946419399 -0.715571253 -2.334524191 15 O6 0.00 -1.929325336 -2.162116917 2.694734336 16 H61 0.00 -2.073694742 -2.741486160 0.942434764 17 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 3-4 1.835038214 3-5 1.827907705 6-7 1.816626122 6-8 1.846291640 ( 0.995651364) ( 0.971060404) ( 0.967287101) ( 0.961317144) ( 0.977015461) 9-10 1.857676891 9-11 1.816224874 12-13 1.833887663 12-14 1.831587909 15-16 1.851233382 ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) ( 0.979630518) 15-17 1.830678416 ( 0.968753298) Bond angles 4- 3- 5 101.80474077 7- 6- 8 106.07790594 10- 9-11 105.77218906 13-12-14 103.98227843 16-15-17 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 615 NUMBER OF SYMMETRY AOS: 529 NUMBER OF CONTRACTIONS: 379 ( 379A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 30.49585626 Eigenvalues of metric 1 0.523E-04 0.634E-04 0.759E-04 0.799E-04 0.199E-03 0.212E-03 0.294E-03 0.355E-03 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -273.25790500278936 30.495856260110138 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 0.00 2.872302451 -0.739837226 2.587473481 2 H11 0.00 1.114872273 -1.362093804 2.841067168 3 O2 0.00 1.378439935 3.695314083 -0.113721828 4 H21 0.00 2.070708975 2.651580550 1.227452707 5 H22 0.00 2.064068477 2.891071211 -1.605148488 6 O3 8.00 3.135930584 -0.914926021 -2.623419851 7 H31 1.00 4.498825631 -1.737132630 -3.498990436 8 H32 1.00 3.442272196 -1.193445196 -0.824149247 9 O4 8.00 -3.602349006 2.328401478 -0.006999546 10 H41 1.00 -1.900905744 3.072173114 -0.060459898 11 H42 1.00 -4.756064600 3.726008905 -0.126609761 12 O5 0.00 -2.162538326 -2.356006597 -2.556372368 13 H51 0.00 -0.415921161 -1.962442786 -2.953335797 14 H52 0.00 -2.946419399 -0.715571253 -2.334524191 15 O6 0.00 -1.929325336 -2.162116917 2.694734336 16 H61 0.00 -2.073694742 -2.741486160 0.942434764 17 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 3-4 1.835038214 3-5 1.827907705 6-7 1.816626122 6-8 1.846291640 ( 0.995651364) ( 0.971060404) ( 0.967287101) ( 0.961317144) ( 0.977015461) 9-10 1.857676891 9-11 1.816224874 12-13 1.833887663 12-14 1.831587909 15-16 1.851233382 ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) ( 0.979630518) 15-17 1.830678416 ( 0.968753298) Bond angles 4- 3- 5 101.80474077 7- 6- 8 106.07790594 10- 9-11 105.77218906 13-12-14 103.98227843 16-15-17 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 615 NUMBER OF SYMMETRY AOS: 529 NUMBER OF CONTRACTIONS: 379 ( 379A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 30.49585626 Eigenvalues of metric 1 0.523E-04 0.634E-04 0.759E-04 0.799E-04 0.199E-03 0.212E-03 0.294E-03 0.355E-03 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 12.75 500 610 700 702 900 950 970 1006 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 17 412.99 1000 520 4100 1001 1002 1003 1004 1005 700 2100 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS GEOM RHF 701 702 1006 5100 9000 9001 5000 GEOM GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT 4 2 8.53 8000 8001 PROGRAMS * TOTAL INT IBBA HF INT CCSD HF INT IBBA HF INT CPU TIMES * 223157.32 0.61 0.72 26887.27 6.21 3102.07 584.19 0.58 0.70 26872.65 6.19 REAL TIME * 223295.95 SEC DISK USED * 2.15 GB SF USED * 370.40 MB GA USED * 0.03 MB (max) 0.01 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) INTEGRAL THRESHOLDS: 1.00E-11 (Initial) 1.00E-11 (Final) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-10 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -435.74286690 125.095905 2.11122 8.89215 -25.99017 0 74.7 74.8 start 2 0.000D+00 0.618D-01 -448.69281634 213.981243 -14.18608 8.38189 8.02361 1 70.3 145.1 diag 3 0.356D+00 0.494D-01 -453.36108626 176.156007 17.66263 -9.60937 -3.91455 2 64.5 209.7 diag 4 0.376D-01 0.208D-01 -453.55244629 174.008918 -15.95045 9.02438 7.75223 3 64.6 274.3 diag 5 0.216D-01 0.201D-01 -456.28555346 183.177981 1.19685 0.64726 0.37890 4 64.4 338.7 diag 6 0.145D-01 0.664D-02 -456.40920478 177.420693 1.11541 0.48203 0.48800 5 61.6 400.3 diag 7 0.334D-02 0.137D-02 -456.41654479 176.692034 1.10215 0.46339 0.50202 6 59.4 459.6 diag 8 0.854D-03 0.462D-03 -456.41755113 176.580824 1.10776 0.45018 0.50751 7 58.0 517.6 orth 9 0.380D-03 0.165D-03 -456.41769719 176.497335 1.11057 0.44473 0.50658 8 56.5 574.1 diag 10 0.180D-03 0.289D-04 -456.41770288 176.482415 1.11130 0.44367 0.50602 9 53.4 627.5 diag 11 0.391D-04 0.329D-05 -456.41770291 176.482806 1.11131 0.44372 0.50591 9 48.2 675.7 diag 12 0.412D-05 0.636D-06 -456.41770294 176.482988 1.11132 0.44372 0.50589 0 42.5 718.2 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.417702937533 Nuclear energy -273.25790500 One-electron energy -271.40129258 Two-electron energy 88.24149401 Projector correction 0.6346E-06 Virial quotient -3.00179862 !RHF STATE 1.1 Dipole moment 1.11131770 0.44372191 0.50589412 Dipole moment /Debye 2.82450284 1.12775472 1.28577038 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.565175 -20.544550 -1.357891 -1.338867 -0.725282 -0.705707 -0.601656 -0.585715 -0.526648 -0.507662 11.1 12.1 0.030489 0.037195 HOMO 10.1 -0.507662 = -13.8142eV LUMO 11.1 0.030489 = 0.8296eV LUMO-HOMO 0.538151 = 14.6438eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 12.75 500 610 700 702 900 950 970 1006 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 18 415.98 1000 520 4100 1001 1002 1003 1004 1005 700 2100 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS GEOM RHF 701 702 1006 5100 9000 9001 5000 2101 GEOM GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD HF INT IBBA HF CPU TIMES * 223875.70 718.38 0.61 0.72 26887.27 6.21 3102.07 584.19 0.58 0.70 26872.65 REAL TIME * 224014.53 SEC DISK USED * 2.15 GB SF USED * 370.40 MB GA USED * 0.03 MB (max) 0.01 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(6) = -456.41770294 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Integral-direct implementation by R. Lindh, M. Schuetz, and H.-J. Werner, 1997 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 369 ( 369 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 2952 Number of doubly external CSFs: 4358628 Total number of CSFs: 4361581 Length of J-op integral file: 0.00 MB Length of K-op integral file: 9.86 MB Length of 3-ext integral record: 0.00 MB Integral thresholds in DTRAF: 1.0D-10 (AO) 1.0D-10 (SO) 1.0D-11 (PROD) Paging enabled Number of operators formed in this pass: 36 Memory needed by dtraf: 8.65 MW Disk space for bucket sort: 23.29 MW D2EXT transformation finished. Total time: 175.91 sec (Integrals: 0.00 sec, Transformation: 175.56 sec, Sort: 0.34 sec) Reference energy: -456.41770357 MP2 singlet pair energy: -0.36486592 MP2 triplet pair energy: -0.19891239 MP2 correlation energy: -0.56377831 MP2 total energy: -456.98148188 SCS-MP2 correlation energy: -0.56160682 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.97931038 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12167861 -0.56843147 -456.98613504 -0.00465316 0.00558820 0.12D-02 0.17D-02 1 1 417.51 240.04 2 1.12771878 -0.56895659 -456.98666016 -0.00052512 -0.00876846 0.20D-04 0.18D-03 2 2 839.38 332.42 3 1.12991304 -0.56906079 -456.98676435 -0.00010419 -0.00170772 0.10D-04 0.87D-05 3 3 1255.97 362.07 4 1.13057530 -0.56906338 -456.98676695 -0.00000260 -0.00033517 0.58D-06 0.83D-06 4 4 1673.61 376.68 5 1.13069990 -0.56905935 -456.98676292 0.00000403 -0.00004235 0.18D-06 0.53D-07 5 5 2096.18 386.48 6 1.13074303 -0.56905531 -456.98675887 0.00000405 -0.00001087 0.16D-07 0.39D-08 6 6 2513.19 392.04 7 1.13075099 -0.56905489 -456.98675845 0.00000042 -0.00000046 0.13D-08 0.54D-09 6 1 2930.20 396.00 8 1.13075282 -0.56905480 -456.98675836 0.00000009 0.00000034 0.15D-09 0.57D-10 6 2 3347.90 399.05 Norm of t1 vector: 0.04586060 S-energy: -0.00000027 T1 diagnostic: 0.00810709 D1 diagnostic: 0.01727699 RESULTS ======= Reference energy -456.417703565316 CCSD singlet pair energy -0.391335814333 CCSD triplet pair energy -0.177718710736 CCSD correlation energy -0.569054798834 !CCSD total energy -456.986758364150 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 177.70 0.61 178.31 178.33 CCSD iterations 3170.37 12.00 3182.37 3192.40 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 12765955 Max. memory used in ccsd: 16521575 Max. memory used in cckext: 13131598 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 77.16 500 610 700 702 900 950 970 1006 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1380 S T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 18 415.98 1000 520 4100 1001 1002 1003 1004 1005 700 2100 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS GEOM RHF 701 702 1006 5100 9000 9001 5000 2101 GEOM GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD HF INT IBBA HF INT CCSD HF INT IBBA CPU TIMES * 227223.84 3348.14 718.38 0.61 0.72 26887.27 6.21 3102.07 584.19 0.58 0.70 REAL TIME * 227385.56 SEC DISK USED * 2.39 GB SF USED * 386.68 MB GA USED * 0.03 MB (max) 0.01 MB (current) ********************************************************************************************************************************** SETTING FINAL(6) = -456.98675836 AU SETTING CORRECT(6) = -0.01921474 AU SETTING FINAL_CORRECT(6) = -457.00597311 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 7.00000000 SETTING BASIS = AVQZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.475E-05 0.619E-05 0.887E-05 0.966E-05 0.108E-04 0.117E-04 0.136E-04 0.153E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 46.98 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 11 411.88 1000 520 4100 1001 1002 1003 1004 1005 1006 9001 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E 700 GEOM PROGRAMS * TOTAL INT CCSD HF INT IBBA HF INT CCSD HF INT CPU TIMES * 227230.04 6.19 3348.14 718.38 0.61 0.72 26887.27 6.21 3102.07 584.19 0.58 REAL TIME * 227391.99 SEC DISK USED * 2.39 GB SF USED * 386.68 MB GA USED * 0.03 MB (max) 0.01 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) INTEGRAL THRESHOLDS: 1.00E-12 (Initial) 1.00E-12 (Final) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-11 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -456.26960701 963.640366 1.42380 0.51861 0.18065 0 3775.0 3835.3 start 2 0.000D+00 0.266D-02 -456.39798718 946.565625 0.93418 0.30139 0.13843 1 3630.2 7465.4 diag 3 0.208D-02 0.146D-02 -456.43570139 953.874660 1.03112 0.35353 0.14505 2 3444.0 10909.4 diag 4 0.706D-03 0.179D-03 -456.43682957 953.294844 1.01975 0.34962 0.14257 3 3328.5 14237.9 diag 5 0.124D-03 0.397D-04 -456.43690996 953.345039 1.01732 0.34895 0.14331 4 3102.9 17340.8 diag 6 0.296D-04 0.109D-04 -456.43691664 953.338796 1.01633 0.34859 0.14264 5 2865.8 20206.6 diag 7 0.943D-05 0.516D-05 -456.43691757 953.339051 1.01651 0.34869 0.14301 6 2549.7 22756.3 diag 8 0.340D-05 0.122D-05 -456.43691768 953.340123 1.01643 0.34864 0.14298 7 2374.1 25130.3 diag 9 0.138D-05 0.237D-06 -456.43691768 953.339757 1.01641 0.34864 0.14299 0 1975.0 27105.4 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.436917679218 Nuclear energy 305.04693910 One-electron energy -1238.15373529 Two-electron energy 476.66987851 Virial quotient -1.00098665 !RHF STATE 1.1 Dipole moment 1.01641237 0.34864324 0.14298929 Dipole moment /Debye 2.58329334 0.88610470 0.36341872 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.577132 -20.571894 -20.561784 -20.561031 -20.550144 -20.541407 -1.375259 -1.360367 -1.356836 -1.347647 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337075 -1.326036 -0.748537 -0.732073 -0.726224 -0.711283 -0.702008 -0.697775 -0.628858 -0.621656 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598625 -0.587756 -0.578722 -0.553170 -0.524487 -0.522790 -0.512061 -0.508648 -0.500327 -0.485379 31.1 32.1 0.019792 0.031041 HOMO 30.1 -0.485379 = -13.2078eV LUMO 31.1 0.019792 = 0.5386eV LUMO-HOMO 0.505171 = 13.7464eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 46.98 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 12 433.76 1000 520 4100 1001 1002 1003 1004 1005 1006 9001 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E 700 2100 GEOM RHF PROGRAMS * TOTAL HF INT CCSD HF INT IBBA HF INT CCSD HF CPU TIMES * 254339.10 27109.06 6.19 3348.14 718.38 0.61 0.72 26887.27 6.21 3102.07 584.19 REAL TIME * 254506.98 SEC DISK USED * 2.39 GB SF USED * 386.68 MB GA USED * 0.03 MB (max) 0.01 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(7) = -456.43691768 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841661 0.997801 1 O1 - 2 H11 0.734041 0.805314 1 O1 - 9 H32 0.061853 0.053025 1 O1 - 16 O6 0.046208 0.016680 1 O1 - 5 H21 0.040733 0.034596 1 O1 - 7 O3 0.024321 0.008999 2 H11 - 1 O1 0.734041 0.805314 2 H11 - 16 O6 0.122259 0.103199 3 H12 - 1 O1 0.841661 0.997801 4 O2 - 6 H22 0.831273 0.963266 4 O2 - 5 H21 0.815261 0.930640 4 O2 - 11 H41 0.088497 0.073430 4 O2 - 10 O4 0.035394 0.012888 5 H21 - 4 O2 0.815261 0.930640 5 H21 - 1 O1 0.040733 0.034596 6 H22 - 4 O2 0.831273 0.963266 6 H22 - 7 O3 0.021466 0.018421 7 O3 - 8 H31 0.847918 0.998259 7 O3 - 9 H32 0.791645 0.895841 7 O3 - 14 H51 0.044800 0.036958 7 O3 - 1 O1 0.024321 0.008999 7 O3 - 6 H22 0.021466 0.018421 8 H31 - 7 O3 0.847918 0.998259 9 H32 - 7 O3 0.791645 0.895841 9 H32 - 1 O1 0.061853 0.053025 10 O4 - 12 H42 0.849913 0.997875 10 O4 - 11 H41 0.772361 0.856341 10 O4 - 4 O2 0.035394 0.012888 10 O4 - 15 H52 0.032642 0.027339 10 O4 - 18 H62 0.025551 0.021953 11 H41 - 10 O4 0.772361 0.856341 11 H41 - 4 O2 0.088497 0.073430 12 H42 - 10 O4 0.849913 0.997875 13 O5 - 15 H52 0.829089 0.944197 13 O5 - 14 H51 0.820682 0.924701 13 O5 - 17 H61 0.070404 0.057727 13 O5 - 16 O6 0.029124 0.010547 14 H51 - 13 O5 0.820682 0.924701 14 H51 - 7 O3 0.044800 0.036958 15 H52 - 13 O5 0.829089 0.944197 15 H52 - 10 O4 0.032642 0.027339 16 O6 - 18 H62 0.826855 0.956163 16 O6 - 17 H61 0.788237 0.884946 16 O6 - 2 H11 0.122259 0.103199 16 O6 - 1 O1 0.046208 0.016680 16 O6 - 13 O5 0.029124 0.010547 17 H61 - 16 O6 0.788237 0.884946 17 H61 - 13 O5 0.070404 0.057727 18 H62 - 16 O6 0.826855 0.956163 18 H62 - 10 O4 0.025551 0.021953 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767696 2 H11 0.861464 3 H12 0.852320 4 O2 1.801489 5 H21 0.861723 6 H22 0.857996 7 O3 1.760973 8 H31 0.855702 9 H32 0.859251 10 O4 1.741683 11 H41 0.865444 12 H42 0.858382 13 O5 1.786467 14 H51 0.870256 15 H52 0.866265 16 O6 1.827717 17 H61 0.862690 18 H62 0.857756 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83477 4.93587 8.77065 -0.77065 2 H11 0.62780 0.62780 0.37220 3 H12 0.61571 0.61571 0.38429 4 O2 3.83358 4.89493 8.72851 -0.72851 5 H21 0.62814 0.62814 0.37186 6 H22 0.62317 0.62317 0.37683 7 O3 3.83765 4.91478 8.75243 -0.75243 8 H31 0.62013 0.62013 0.37987 9 H32 0.62484 0.62484 0.37516 10 O4 3.83682 4.92918 8.76600 -0.76600 11 H41 0.63318 0.63318 0.36682 12 H42 0.62368 0.62368 0.37632 13 O5 3.83364 4.89813 8.73177 -0.73177 14 H51 0.63980 0.63980 0.36020 15 H52 0.63430 0.63430 0.36570 16 O6 3.83260 4.89501 8.72761 -0.72761 17 H61 0.62945 0.62945 0.37055 18 H62 0.62285 0.62285 0.37715 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83481 1 O1 2p 1.44105 1.86892 1.62590 2 H11 1s 0.62780 3 H12 1s 0.61571 4 O2 1s 1.99998 4 O2 2s 1.83360 4 O2 2p 1.79740 1.75853 1.33900 5 H21 1s 0.62814 6 H22 1s 0.62317 7 O3 1s 1.99998 7 O3 2s 1.83767 7 O3 2p 1.65531 1.85865 1.40082 8 H31 1s 0.62013 9 H32 1s 0.62484 10 O4 1s 1.99998 10 O4 2s 1.83684 10 O4 2p 1.36921 1.58391 1.97607 11 H41 1s 0.63318 12 H42 1s 0.62368 13 O5 1s 1.99999 13 O5 2s 1.83365 13 O5 2p 1.42105 1.55542 1.92166 14 H51 1s 0.63980 15 H52 1s 0.63430 16 O6 1s 1.99998 16 O6 2s 1.83262 16 O6 2p 1.77562 1.55372 1.56566 17 H61 1s 0.62945 18 H62 1s 0.62285 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.555880 O3 7 2.000 2 1 -20.551778 O1 1 2.000 3 1 -20.542294 O2 4 2.000 4 1 -20.540447 O4 10 2.000 5 1 -20.532735 O6 16 2.000 6 1 -20.529292 O5 13 2.000 7 1 -0.977724 O4 10 1.985 8 1 -0.933855 O3 7 1.988 9 1 -0.901558 O5 13 2.000 10 1 -0.886547 O1 1 1.975 (other: 0.025) 11 1 -0.865450 O2 4 1.999 12 1 -0.863439 O6 16 2.000 13 1 -0.857950 O1 1 1.462 H11 2 0.526 14 1 -0.853081 O3 7 1.421 H32 9 0.576 15 1 -0.845472 O4 10 1.431 H41 11 0.565 16 1 -0.827775 O2 4 1.397 H21 5 0.599 17 1 -0.821836 O3 7 1.367 H31 8 0.618 18 1 -0.820345 O6 16 1.416 H61 17 0.581 19 1 -0.818876 O2 4 1.386 H22 6 0.608 20 1 -0.809405 O5 13 1.387 H51 14 0.610 21 1 -0.806947 O5 13 1.385 H52 15 0.612 22 1 -0.802524 O4 10 1.360 H42 12 0.620 23 1 -0.800920 O1 1 1.360 H12 3 0.608 H11 2 0.023 24 1 -0.799669 O6 16 1.385 H62 18 0.606 25 1 -0.699064 O1 1 1.960 H32 9 0.031 26 1 -0.682691 O2 4 1.937 H41 11 0.051 27 1 -0.672243 O6 16 1.912 H11 2 0.073 28 1 -0.649286 O3 7 1.968 H51 14 0.023 29 1 -0.587519 O5 13 1.948 H61 17 0.042 30 1 -0.570387 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 46.98 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 12 442.30 1000 520 4100 1001 1002 1003 1004 1005 1006 9001 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E 700 2100 GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD HF INT IBBA HF INT CCSD CPU TIMES * 254339.82 0.72 27109.06 6.19 3348.14 718.38 0.61 0.72 26887.27 6.21 3102.07 REAL TIME * 254507.80 SEC DISK USED * 2.39 GB SF USED * 386.68 MB GA USED * 0.03 MB (max) 0.01 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O3 H31 H32 O4 H41 H42 MOs in active region: 1.1 4.1 7.1 8.1 14.1 15.1 17.1 22.1 28.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Embedding using integral direct mode Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.475E-05 0.619E-05 0.887E-05 0.966E-05 0.108E-04 0.117E-04 0.136E-04 0.153E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.001000000 Number of functions on active atoms =344 Number of functions on enviorment atoms =688 Mulliken net orbital population of ALL AOs = 21.96624425 Mulliken net orbital population of active AOs = 0.13232479 Mulliken net opbital population on environment AOs = 21.83391946 Functions with sufficent density 1- 20 2 5 6 9 18 84 95 130 174 177 178 179 181 188 189 190 256 302 314 345 21- 40 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 41- 60 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 61- 80 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 81-100 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 101-120 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 121-140 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 141-160 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 161-180 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 181-200 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 201-220 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 221-240 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 241-260 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 261-280 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 281-300 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 301-320 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 321-340 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 341-360 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 361-380 686 687 688 690 693 694 695 696 769 771 772 780 815 818 830 865 866 868 944 990 381-381 1002 Keeping basis centres : 1 [O] 2 [H] 3 [H] 4 [O] 5 [H] 6 [H] 7 [O] 8 [H] 9 [H] 10 [O] 11 [H] 12 [H] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 2 5 6 7 8 9 16 17 18 84 95 96 97 130 174 177 178 179 180 181 21- 40 188 189 190 256 302 313 314 315 345 346 347 348 349 350 351 352 353 354 355 356 41- 60 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 61- 80 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 81-100 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 101-120 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 121-140 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 141-160 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 161-180 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 181-200 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 201-220 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 221-240 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 241-260 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 261-280 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 281-300 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 301-320 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 321-340 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 341-360 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 361-380 677 678 679 680 681 682 683 684 685 686 687 688 690 693 694 695 696 697 769 771 381-399 772 780 781 782 815 818 829 830 831 865 866 867 868 869 944 990 1001 1002 1003 Number of functions is being trimmed from1032 to 399 Trimmed basis set is: Basis set: RE-BASIS Basis size: 399 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 61420.000000 -0.000020 0.000000 1 s 9199.000000 -0.000159 0.000000 1 s 2091.000000 -0.000829 0.000000 1 s 590.900000 -0.003508 0.000000 1 s 192.300000 -0.012156 0.000000 1 s 69.320000 -0.036261 0.000000 1 s 26.970000 -0.082992 0.000000 1 s 11.100000 -0.152090 0.000000 1 s 4.682000 -0.115331 0.000000 1 s 1.428000 0.288979 0.000000 1 s 0.554700 0.586128 0.000000 1 s 0.206700 0.277624 1.000000 1 s 0.069590 1.000000 1 p 63.420000 0.006044 0.000000 1 p 14.660000 0.041799 0.000000 1 p 4.459000 0.161143 0.000000 1 p 1.531000 0.356731 0.000000 1 p 0.530200 0.448309 0.000000 1 p 0.175000 0.244940 1.000000 2 s 82.640000 0.000000 2 s 12.410000 0.000000 2 s 2.824000 0.000000 2 s 0.797700 0.000000 2 s 0.258100 0.000000 2 s 0.089890 1.000000 2 p 0.084800 1.000000 3 s 82.640000 0.000000 3 s 12.410000 0.000000 3 s 2.824000 0.000000 3 s 0.797700 0.000000 3 s 0.258100 0.000000 3 s 0.089890 1.000000 4 s 61420.000000 -0.000020 0.000000 4 s 9199.000000 -0.000159 0.000000 4 s 2091.000000 -0.000829 0.000000 4 s 590.900000 -0.003508 0.000000 4 s 192.300000 -0.012156 0.000000 4 s 69.320000 -0.036261 0.000000 4 s 26.970000 -0.082992 0.000000 4 s 11.100000 -0.152090 0.000000 4 s 4.682000 -0.115331 0.000000 4 s 1.428000 0.288979 0.000000 4 s 0.554700 0.586128 0.000000 4 s 0.206700 0.277624 1.000000 4 s 0.069590 1.000000 4 p 63.420000 0.006044 0.000000 4 p 14.660000 0.041799 0.000000 4 p 4.459000 0.161143 0.000000 4 p 1.531000 0.356731 0.000000 4 p 0.530200 0.448309 0.000000 4 p 0.175000 0.244940 1.000000 5 s 82.640000 0.000000 5 s 12.410000 0.000000 5 s 2.824000 0.000000 5 s 0.797700 0.000000 5 s 0.258100 0.000000 5 s 0.089890 1.000000 6 s 82.640000 0.000000 6 s 12.410000 0.000000 6 s 2.824000 0.000000 6 s 0.797700 0.000000 6 s 0.258100 0.000000 6 s 0.089890 1.000000 6 p 0.084800 1.000000 7 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 7 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 7 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 7 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 7 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 7 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 7 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 7 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 7 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 7 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 7 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 7 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 7 s 0.069590 1.000000 7 p 63.420000 0.006044 0.000000 0.000000 0.000000 7 p 14.660000 0.041799 0.000000 0.000000 0.000000 7 p 4.459000 0.161143 0.000000 0.000000 0.000000 7 p 1.531000 0.356731 1.000000 0.000000 0.000000 7 p 0.530200 0.448309 0.000000 1.000000 0.000000 7 p 0.175000 0.244940 0.000000 0.000000 1.000000 7 p 0.053480 1.000000 7 d 3.775000 0.577350 7 d 1.300000 0.577350 7 d 0.444000 0.577350 7 d 0.154000 0.577350 7 f 2.666000 0.258199 7 f 0.859000 0.258199 7 f 0.324000 0.258199 7 g 1.846000 0.097590 7 g 0.714000 0.097590 8 s 82.640000 0.002006 0.000000 0.000000 0.000000 8 s 12.410000 0.015343 0.000000 0.000000 0.000000 8 s 2.824000 0.075579 0.000000 0.000000 0.000000 8 s 0.797700 0.256875 1.000000 0.000000 0.000000 8 s 0.258100 0.497368 0.000000 1.000000 0.000000 8 s 0.089890 0.296133 0.000000 0.000000 1.000000 8 s 0.023630 1.000000 8 p 2.292000 1.000000 8 p 0.838000 1.000000 8 p 0.292000 1.000000 8 p 0.084800 1.000000 8 d 2.062000 0.577350 8 d 0.662000 0.577350 8 d 0.190000 0.577350 8 f 1.397000 0.258199 8 f 0.360000 0.258199 9 s 82.640000 0.002006 0.000000 0.000000 0.000000 9 s 12.410000 0.015343 0.000000 0.000000 0.000000 9 s 2.824000 0.075579 0.000000 0.000000 0.000000 9 s 0.797700 0.256875 1.000000 0.000000 0.000000 9 s 0.258100 0.497368 0.000000 1.000000 0.000000 9 s 0.089890 0.296133 0.000000 0.000000 1.000000 9 s 0.023630 1.000000 9 p 2.292000 1.000000 9 p 0.838000 1.000000 9 p 0.292000 1.000000 9 p 0.084800 1.000000 9 d 2.062000 0.577350 9 d 0.662000 0.577350 9 d 0.190000 0.577350 9 f 1.397000 0.258199 9 f 0.360000 0.258199 10 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 10 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 10 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 10 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 10 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 10 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 10 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 10 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 10 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 10 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 10 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 10 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 10 s 0.069590 1.000000 10 p 63.420000 0.006044 0.000000 0.000000 0.000000 10 p 14.660000 0.041799 0.000000 0.000000 0.000000 10 p 4.459000 0.161143 0.000000 0.000000 0.000000 10 p 1.531000 0.356731 1.000000 0.000000 0.000000 10 p 0.530200 0.448309 0.000000 1.000000 0.000000 10 p 0.175000 0.244940 0.000000 0.000000 1.000000 10 p 0.053480 1.000000 10 d 3.775000 0.577350 10 d 1.300000 0.577350 10 d 0.444000 0.577350 10 d 0.154000 0.577350 10 f 2.666000 0.258199 10 f 0.859000 0.258199 10 f 0.324000 0.258199 10 g 1.846000 0.097590 10 g 0.714000 0.097590 11 s 82.640000 0.002006 0.000000 0.000000 0.000000 11 s 12.410000 0.015343 0.000000 0.000000 0.000000 11 s 2.824000 0.075579 0.000000 0.000000 0.000000 11 s 0.797700 0.256875 1.000000 0.000000 0.000000 11 s 0.258100 0.497368 0.000000 1.000000 0.000000 11 s 0.089890 0.296133 0.000000 0.000000 1.000000 11 s 0.023630 1.000000 11 p 2.292000 1.000000 11 p 0.838000 1.000000 11 p 0.292000 1.000000 11 p 0.084800 1.000000 11 d 2.062000 0.577350 11 d 0.662000 0.577350 11 d 0.190000 0.577350 11 f 1.397000 0.258199 11 f 0.360000 0.258199 12 s 82.640000 0.002006 0.000000 0.000000 0.000000 12 s 12.410000 0.015343 0.000000 0.000000 0.000000 12 s 2.824000 0.075579 0.000000 0.000000 0.000000 12 s 0.797700 0.256875 1.000000 0.000000 0.000000 12 s 0.258100 0.497368 0.000000 1.000000 0.000000 12 s 0.089890 0.296133 0.000000 0.000000 1.000000 12 s 0.023630 1.000000 12 p 2.292000 1.000000 12 p 0.838000 1.000000 12 p 0.292000 1.000000 12 p 0.084800 1.000000 12 d 2.062000 0.577350 12 d 0.662000 0.577350 12 d 0.190000 0.577350 12 f 1.397000 0.258199 12 f 0.360000 0.258199 13 s 61420.000000 -0.000020 0.000000 13 s 9199.000000 -0.000159 0.000000 13 s 2091.000000 -0.000829 0.000000 13 s 590.900000 -0.003508 0.000000 13 s 192.300000 -0.012156 0.000000 13 s 69.320000 -0.036261 0.000000 13 s 26.970000 -0.082992 0.000000 13 s 11.100000 -0.152090 0.000000 13 s 4.682000 -0.115331 0.000000 13 s 1.428000 0.288979 0.000000 13 s 0.554700 0.586128 0.000000 13 s 0.206700 0.277624 1.000000 13 s 0.069590 1.000000 13 p 63.420000 0.006044 13 p 14.660000 0.041799 13 p 4.459000 0.161143 13 p 1.531000 0.356731 13 p 0.530200 0.448309 13 p 0.175000 0.244940 14 s 82.640000 0.002006 0.000000 0.000000 14 s 12.410000 0.015343 0.000000 0.000000 14 s 2.824000 0.075579 0.000000 0.000000 14 s 0.797700 0.256875 0.000000 0.000000 14 s 0.258100 0.497368 1.000000 0.000000 14 s 0.089890 0.296133 0.000000 1.000000 14 p 0.292000 1.000000 15 s 82.640000 0.002006 0.000000 15 s 12.410000 0.015343 0.000000 15 s 2.824000 0.075579 0.000000 15 s 0.797700 0.256875 0.000000 15 s 0.258100 0.497368 0.000000 15 s 0.089890 0.296133 1.000000 15 p 0.084800 1.000000 16 s 61420.000000 0.000000 16 s 9199.000000 0.000000 16 s 2091.000000 0.000000 16 s 590.900000 0.000000 16 s 192.300000 0.000000 16 s 69.320000 0.000000 16 s 26.970000 0.000000 16 s 11.100000 0.000000 16 s 4.682000 0.000000 16 s 1.428000 0.000000 16 s 0.554700 0.000000 16 s 0.206700 1.000000 16 s 0.069590 1.000000 16 p 63.420000 0.006044 16 p 14.660000 0.041799 16 p 4.459000 0.161143 16 p 1.531000 0.356731 16 p 0.530200 0.448309 16 p 0.175000 0.244940 17 s 82.640000 0.000000 17 s 12.410000 0.000000 17 s 2.824000 0.000000 17 s 0.797700 0.000000 17 s 0.258100 0.000000 17 s 0.089890 1.000000 18 s 82.640000 0.000000 18 s 12.410000 0.000000 18 s 2.824000 0.000000 18 s 0.797700 0.000000 18 s 0.258100 0.000000 18 s 0.089890 1.000000 18 p 0.084800 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 1032 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 1 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 1 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 1 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 1 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 1 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 1 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 1 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 1 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 1 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 1 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 1 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 1 s 0.069590 1.000000 1 p 63.420000 0.006044 0.000000 0.000000 0.000000 1 p 14.660000 0.041799 0.000000 0.000000 0.000000 1 p 4.459000 0.161143 0.000000 0.000000 0.000000 1 p 1.531000 0.356731 1.000000 0.000000 0.000000 1 p 0.530200 0.448309 0.000000 1.000000 0.000000 1 p 0.175000 0.244940 0.000000 0.000000 1.000000 1 p 0.053480 1.000000 1 d 3.775000 0.577350 1 d 1.300000 0.577350 1 d 0.444000 0.577350 1 d 0.154000 0.577350 1 f 2.666000 0.258199 1 f 0.859000 0.258199 1 f 0.324000 0.258199 1 g 1.846000 0.097590 1 g 0.714000 0.097590 2 s 82.640000 0.002006 0.000000 0.000000 0.000000 2 s 12.410000 0.015343 0.000000 0.000000 0.000000 2 s 2.824000 0.075579 0.000000 0.000000 0.000000 2 s 0.797700 0.256875 1.000000 0.000000 0.000000 2 s 0.258100 0.497368 0.000000 1.000000 0.000000 2 s 0.089890 0.296133 0.000000 0.000000 1.000000 2 s 0.023630 1.000000 2 p 2.292000 1.000000 2 p 0.838000 1.000000 2 p 0.292000 1.000000 2 p 0.084800 1.000000 2 d 2.062000 0.577350 2 d 0.662000 0.577350 2 d 0.190000 0.577350 2 f 1.397000 0.258199 2 f 0.360000 0.258199 3 s 82.640000 0.002006 0.000000 0.000000 0.000000 3 s 12.410000 0.015343 0.000000 0.000000 0.000000 3 s 2.824000 0.075579 0.000000 0.000000 0.000000 3 s 0.797700 0.256875 1.000000 0.000000 0.000000 3 s 0.258100 0.497368 0.000000 1.000000 0.000000 3 s 0.089890 0.296133 0.000000 0.000000 1.000000 3 s 0.023630 1.000000 3 p 2.292000 1.000000 3 p 0.838000 1.000000 3 p 0.292000 1.000000 3 p 0.084800 1.000000 3 d 2.062000 0.577350 3 d 0.662000 0.577350 3 d 0.190000 0.577350 3 f 1.397000 0.258199 3 f 0.360000 0.258199 4 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 4 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 4 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 4 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 4 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 4 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 4 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 4 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 4 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 4 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 4 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 4 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 4 s 0.069590 1.000000 4 p 63.420000 0.006044 0.000000 0.000000 0.000000 4 p 14.660000 0.041799 0.000000 0.000000 0.000000 4 p 4.459000 0.161143 0.000000 0.000000 0.000000 4 p 1.531000 0.356731 1.000000 0.000000 0.000000 4 p 0.530200 0.448309 0.000000 1.000000 0.000000 4 p 0.175000 0.244940 0.000000 0.000000 1.000000 4 p 0.053480 1.000000 4 d 3.775000 0.577350 4 d 1.300000 0.577350 4 d 0.444000 0.577350 4 d 0.154000 0.577350 4 f 2.666000 0.258199 4 f 0.859000 0.258199 4 f 0.324000 0.258199 4 g 1.846000 0.097590 4 g 0.714000 0.097590 5 s 82.640000 0.002006 0.000000 0.000000 0.000000 5 s 12.410000 0.015343 0.000000 0.000000 0.000000 5 s 2.824000 0.075579 0.000000 0.000000 0.000000 5 s 0.797700 0.256875 1.000000 0.000000 0.000000 5 s 0.258100 0.497368 0.000000 1.000000 0.000000 5 s 0.089890 0.296133 0.000000 0.000000 1.000000 5 s 0.023630 1.000000 5 p 2.292000 1.000000 5 p 0.838000 1.000000 5 p 0.292000 1.000000 5 p 0.084800 1.000000 5 d 2.062000 0.577350 5 d 0.662000 0.577350 5 d 0.190000 0.577350 5 f 1.397000 0.258199 5 f 0.360000 0.258199 6 s 82.640000 0.002006 0.000000 0.000000 0.000000 6 s 12.410000 0.015343 0.000000 0.000000 0.000000 6 s 2.824000 0.075579 0.000000 0.000000 0.000000 6 s 0.797700 0.256875 1.000000 0.000000 0.000000 6 s 0.258100 0.497368 0.000000 1.000000 0.000000 6 s 0.089890 0.296133 0.000000 0.000000 1.000000 6 s 0.023630 1.000000 6 p 2.292000 1.000000 6 p 0.838000 1.000000 6 p 0.292000 1.000000 6 p 0.084800 1.000000 6 d 2.062000 0.577350 6 d 0.662000 0.577350 6 d 0.190000 0.577350 6 f 1.397000 0.258199 6 f 0.360000 0.258199 7 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 7 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 7 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 7 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 7 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 7 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 7 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 7 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 7 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 7 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 7 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 7 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 7 s 0.069590 1.000000 7 p 63.420000 0.006044 0.000000 0.000000 0.000000 7 p 14.660000 0.041799 0.000000 0.000000 0.000000 7 p 4.459000 0.161143 0.000000 0.000000 0.000000 7 p 1.531000 0.356731 1.000000 0.000000 0.000000 7 p 0.530200 0.448309 0.000000 1.000000 0.000000 7 p 0.175000 0.244940 0.000000 0.000000 1.000000 7 p 0.053480 1.000000 7 d 3.775000 0.577350 7 d 1.300000 0.577350 7 d 0.444000 0.577350 7 d 0.154000 0.577350 7 f 2.666000 0.258199 7 f 0.859000 0.258199 7 f 0.324000 0.258199 7 g 1.846000 0.097590 7 g 0.714000 0.097590 8 s 82.640000 0.002006 0.000000 0.000000 0.000000 8 s 12.410000 0.015343 0.000000 0.000000 0.000000 8 s 2.824000 0.075579 0.000000 0.000000 0.000000 8 s 0.797700 0.256875 1.000000 0.000000 0.000000 8 s 0.258100 0.497368 0.000000 1.000000 0.000000 8 s 0.089890 0.296133 0.000000 0.000000 1.000000 8 s 0.023630 1.000000 8 p 2.292000 1.000000 8 p 0.838000 1.000000 8 p 0.292000 1.000000 8 p 0.084800 1.000000 8 d 2.062000 0.577350 8 d 0.662000 0.577350 8 d 0.190000 0.577350 8 f 1.397000 0.258199 8 f 0.360000 0.258199 9 s 82.640000 0.002006 0.000000 0.000000 0.000000 9 s 12.410000 0.015343 0.000000 0.000000 0.000000 9 s 2.824000 0.075579 0.000000 0.000000 0.000000 9 s 0.797700 0.256875 1.000000 0.000000 0.000000 9 s 0.258100 0.497368 0.000000 1.000000 0.000000 9 s 0.089890 0.296133 0.000000 0.000000 1.000000 9 s 0.023630 1.000000 9 p 2.292000 1.000000 9 p 0.838000 1.000000 9 p 0.292000 1.000000 9 p 0.084800 1.000000 9 d 2.062000 0.577350 9 d 0.662000 0.577350 9 d 0.190000 0.577350 9 f 1.397000 0.258199 9 f 0.360000 0.258199 10 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 10 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 10 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 10 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 10 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 10 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 10 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 10 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 10 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 10 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 10 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 10 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 10 s 0.069590 1.000000 10 p 63.420000 0.006044 0.000000 0.000000 0.000000 10 p 14.660000 0.041799 0.000000 0.000000 0.000000 10 p 4.459000 0.161143 0.000000 0.000000 0.000000 10 p 1.531000 0.356731 1.000000 0.000000 0.000000 10 p 0.530200 0.448309 0.000000 1.000000 0.000000 10 p 0.175000 0.244940 0.000000 0.000000 1.000000 10 p 0.053480 1.000000 10 d 3.775000 0.577350 10 d 1.300000 0.577350 10 d 0.444000 0.577350 10 d 0.154000 0.577350 10 f 2.666000 0.258199 10 f 0.859000 0.258199 10 f 0.324000 0.258199 10 g 1.846000 0.097590 10 g 0.714000 0.097590 11 s 82.640000 0.002006 0.000000 0.000000 0.000000 11 s 12.410000 0.015343 0.000000 0.000000 0.000000 11 s 2.824000 0.075579 0.000000 0.000000 0.000000 11 s 0.797700 0.256875 1.000000 0.000000 0.000000 11 s 0.258100 0.497368 0.000000 1.000000 0.000000 11 s 0.089890 0.296133 0.000000 0.000000 1.000000 11 s 0.023630 1.000000 11 p 2.292000 1.000000 11 p 0.838000 1.000000 11 p 0.292000 1.000000 11 p 0.084800 1.000000 11 d 2.062000 0.577350 11 d 0.662000 0.577350 11 d 0.190000 0.577350 11 f 1.397000 0.258199 11 f 0.360000 0.258199 12 s 82.640000 0.002006 0.000000 0.000000 0.000000 12 s 12.410000 0.015343 0.000000 0.000000 0.000000 12 s 2.824000 0.075579 0.000000 0.000000 0.000000 12 s 0.797700 0.256875 1.000000 0.000000 0.000000 12 s 0.258100 0.497368 0.000000 1.000000 0.000000 12 s 0.089890 0.296133 0.000000 0.000000 1.000000 12 s 0.023630 1.000000 12 p 2.292000 1.000000 12 p 0.838000 1.000000 12 p 0.292000 1.000000 12 p 0.084800 1.000000 12 d 2.062000 0.577350 12 d 0.662000 0.577350 12 d 0.190000 0.577350 12 f 1.397000 0.258199 12 f 0.360000 0.258199 13 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 13 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 13 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 13 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 13 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 13 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 13 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 13 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 13 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 13 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 13 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 13 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 13 s 0.069590 1.000000 13 p 63.420000 0.006044 0.000000 0.000000 0.000000 13 p 14.660000 0.041799 0.000000 0.000000 0.000000 13 p 4.459000 0.161143 0.000000 0.000000 0.000000 13 p 1.531000 0.356731 1.000000 0.000000 0.000000 13 p 0.530200 0.448309 0.000000 1.000000 0.000000 13 p 0.175000 0.244940 0.000000 0.000000 1.000000 13 p 0.053480 1.000000 13 d 3.775000 0.577350 13 d 1.300000 0.577350 13 d 0.444000 0.577350 13 d 0.154000 0.577350 13 f 2.666000 0.258199 13 f 0.859000 0.258199 13 f 0.324000 0.258199 13 g 1.846000 0.097590 13 g 0.714000 0.097590 14 s 82.640000 0.002006 0.000000 0.000000 0.000000 14 s 12.410000 0.015343 0.000000 0.000000 0.000000 14 s 2.824000 0.075579 0.000000 0.000000 0.000000 14 s 0.797700 0.256875 1.000000 0.000000 0.000000 14 s 0.258100 0.497368 0.000000 1.000000 0.000000 14 s 0.089890 0.296133 0.000000 0.000000 1.000000 14 s 0.023630 1.000000 14 p 2.292000 1.000000 14 p 0.838000 1.000000 14 p 0.292000 1.000000 14 p 0.084800 1.000000 14 d 2.062000 0.577350 14 d 0.662000 0.577350 14 d 0.190000 0.577350 14 f 1.397000 0.258199 14 f 0.360000 0.258199 15 s 82.640000 0.002006 0.000000 0.000000 0.000000 15 s 12.410000 0.015343 0.000000 0.000000 0.000000 15 s 2.824000 0.075579 0.000000 0.000000 0.000000 15 s 0.797700 0.256875 1.000000 0.000000 0.000000 15 s 0.258100 0.497368 0.000000 1.000000 0.000000 15 s 0.089890 0.296133 0.000000 0.000000 1.000000 15 s 0.023630 1.000000 15 p 2.292000 1.000000 15 p 0.838000 1.000000 15 p 0.292000 1.000000 15 p 0.084800 1.000000 15 d 2.062000 0.577350 15 d 0.662000 0.577350 15 d 0.190000 0.577350 15 f 1.397000 0.258199 15 f 0.360000 0.258199 16 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 16 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 16 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 16 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 16 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 16 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 16 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 16 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 16 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 16 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 16 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 16 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 16 s 0.069590 1.000000 16 p 63.420000 0.006044 0.000000 0.000000 0.000000 16 p 14.660000 0.041799 0.000000 0.000000 0.000000 16 p 4.459000 0.161143 0.000000 0.000000 0.000000 16 p 1.531000 0.356731 1.000000 0.000000 0.000000 16 p 0.530200 0.448309 0.000000 1.000000 0.000000 16 p 0.175000 0.244940 0.000000 0.000000 1.000000 16 p 0.053480 1.000000 16 d 3.775000 0.577350 16 d 1.300000 0.577350 16 d 0.444000 0.577350 16 d 0.154000 0.577350 16 f 2.666000 0.258199 16 f 0.859000 0.258199 16 f 0.324000 0.258199 16 g 1.846000 0.097590 16 g 0.714000 0.097590 17 s 82.640000 0.002006 0.000000 0.000000 0.000000 17 s 12.410000 0.015343 0.000000 0.000000 0.000000 17 s 2.824000 0.075579 0.000000 0.000000 0.000000 17 s 0.797700 0.256875 1.000000 0.000000 0.000000 17 s 0.258100 0.497368 0.000000 1.000000 0.000000 17 s 0.089890 0.296133 0.000000 0.000000 1.000000 17 s 0.023630 1.000000 17 p 2.292000 1.000000 17 p 0.838000 1.000000 17 p 0.292000 1.000000 17 p 0.084800 1.000000 17 d 2.062000 0.577350 17 d 0.662000 0.577350 17 d 0.190000 0.577350 17 f 1.397000 0.258199 17 f 0.360000 0.258199 18 s 82.640000 0.002006 0.000000 0.000000 0.000000 18 s 12.410000 0.015343 0.000000 0.000000 0.000000 18 s 2.824000 0.075579 0.000000 0.000000 0.000000 18 s 0.797700 0.256875 1.000000 0.000000 0.000000 18 s 0.258100 0.497368 0.000000 1.000000 0.000000 18 s 0.089890 0.296133 0.000000 0.000000 1.000000 18 s 0.023630 1.000000 18 p 2.292000 1.000000 18 p 0.838000 1.000000 18 p 0.292000 1.000000 18 p 0.084800 1.000000 18 d 2.062000 0.577350 18 d 0.662000 0.577350 18 d 0.190000 0.577350 18 f 1.397000 0.258199 18 f 0.360000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 0.00 2.872302451 -0.739837226 2.587473481 2 H11 0.00 1.114872273 -1.362093804 2.841067168 3 H12 0.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 0.00 -2.162538326 -2.356006597 -2.556372368 14 H51 0.00 -0.415921161 -1.962442786 -2.953335797 15 H52 0.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 651 NUMBER OF SYMMETRY AOS: 565 NUMBER OF CONTRACTIONS: 399 ( 399A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 30.49585626 Eigenvalues of metric 1 0.492E-04 0.532E-04 0.660E-04 0.728E-04 0.951E-04 0.138E-03 0.237E-03 0.248E-03 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -273.25790500275423 30.495856260110138 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 0.00 2.872302451 -0.739837226 2.587473481 2 H11 0.00 1.114872273 -1.362093804 2.841067168 3 H12 0.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 0.00 -2.162538326 -2.356006597 -2.556372368 14 H51 0.00 -0.415921161 -1.962442786 -2.953335797 15 H52 0.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 651 NUMBER OF SYMMETRY AOS: 565 NUMBER OF CONTRACTIONS: 399 ( 399A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 30.49585626 Eigenvalues of metric 1 0.492E-04 0.532E-04 0.660E-04 0.728E-04 0.951E-04 0.138E-03 0.237E-03 0.248E-03 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.28 500 610 700 900 950 970 1007 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 16 478.15 1000 520 4100 1001 1002 1003 1004 1005 1006 700 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS GEOM 2100 1007 5100 9000 9001 5000 RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT 4 2 8.53 8000 8001 PROGRAMS * TOTAL INT IBBA HF INT CCSD HF INT IBBA HF INT CPU TIMES * 261902.25 0.71 0.72 27109.06 6.19 3348.14 718.38 0.61 0.72 26887.27 6.21 REAL TIME * 262071.83 SEC DISK USED * 2.39 GB SF USED * 386.68 MB GA USED * 0.03 MB (max) 0.01 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) INTEGRAL THRESHOLDS: 1.00E-11 (Initial) 1.00E-11 (Final) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-10 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -442.08325113 126.169051 -0.48589 9.88604 -11.77168 0 93.5 93.6 start 2 0.000D+00 0.551D-01 -452.77046795 217.830791 1.71921 0.57709 0.82273 1 89.1 182.8 diag 3 0.300D+00 0.404D-01 -456.37819681 177.935220 1.03710 0.27329 0.72747 2 78.7 261.5 diag 4 0.207D-01 0.405D-02 -456.43147680 175.727613 1.07987 0.47083 0.46958 3 76.6 338.1 diag 5 0.209D-02 0.989D-03 -456.43371971 176.108166 1.10102 0.47385 0.46447 4 72.6 410.8 diag 6 0.471D-03 0.191D-03 -456.43389553 176.219525 1.10438 0.48588 0.45383 5 68.7 479.4 diag 7 0.131D-03 0.732D-04 -456.43391985 176.210817 1.10612 0.48419 0.45270 6 64.6 544.0 diag 8 0.454D-04 0.296D-04 -456.43392427 176.202462 1.10583 0.48528 0.45172 7 61.2 605.2 orth 9 0.197D-04 0.553D-05 -456.43392452 176.201014 1.10582 0.48527 0.45154 8 57.8 663.0 diag 10 0.546D-05 0.879D-06 -456.43392453 176.201022 1.10583 0.48526 0.45154 9 51.5 714.5 diag 11 0.816D-06 0.170D-06 -456.43392454 176.201056 1.10583 0.48526 0.45153 0 42.1 756.6 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.433924535697 Nuclear energy -273.25790500 One-electron energy -271.27654745 Two-electron energy 88.10052800 Projector correction -0.8482E-07 Virial quotient -3.00331984 !RHF STATE 1.1 Dipole moment 1.10582804 0.48526120 0.45153214 Dipole moment /Debye 2.81055042 1.23333017 1.14760506 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.576610 -20.558366 -1.364250 -1.346435 -0.730961 -0.712661 -0.607543 -0.592511 -0.533001 -0.515408 11.1 12.1 0.026647 0.034891 HOMO 10.1 -0.515408 = -14.0250eV LUMO 11.1 0.026647 = 0.7251eV LUMO-HOMO 0.542055 = 14.7501eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.28 500 610 700 900 950 970 1007 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 17 481.45 1000 520 4100 1001 1002 1003 1004 1005 1006 700 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS GEOM 2100 1007 5100 9000 9001 5000 2101 RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD HF INT IBBA HF CPU TIMES * 262659.05 756.80 0.71 0.72 27109.06 6.19 3348.14 718.38 0.61 0.72 26887.27 REAL TIME * 262828.84 SEC DISK USED * 2.39 GB SF USED * 386.68 MB GA USED * 0.03 MB (max) 0.01 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(7) = -456.43392454 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Integral-direct implementation by R. Lindh, M. Schuetz, and H.-J. Werner, 1997 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 389 ( 389 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 3112 Number of doubly external CSFs: 4843828 Total number of CSFs: 4846941 Length of J-op integral file: 0.00 MB Length of K-op integral file: 10.93 MB Length of 3-ext integral record: 0.00 MB Integral thresholds in DTRAF: 1.0D-10 (AO) 1.0D-10 (SO) 1.0D-11 (PROD) Paging enabled Number of operators formed in this pass: 36 Memory needed by dtraf: 8.91 MW Disk space for bucket sort: 25.81 MW D2EXT transformation finished. Total time: 225.11 sec (Integrals: 0.00 sec, Transformation: 224.73 sec, Sort: 0.38 sec) Reference energy: -456.43392446 MP2 singlet pair energy: -0.36724731 MP2 triplet pair energy: -0.20050302 MP2 correlation energy: -0.56775033 MP2 total energy: -457.00167479 SCS-MP2 correlation energy: -0.56545421 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.99937867 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12377405 -0.57168222 -457.00560668 -0.00393189 0.00665415 0.13D-02 0.18D-02 1 1 520.06 293.06 2 1.13008256 -0.57218547 -457.00610993 -0.00050325 -0.00900538 0.21D-04 0.19D-03 2 2 1045.24 410.69 3 1.13240800 -0.57230011 -457.00622456 -0.00011463 -0.00178098 0.11D-04 0.94D-05 3 3 1570.64 449.95 4 1.13311307 -0.57230306 -457.00622752 -0.00000295 -0.00035532 0.57D-06 0.89D-06 4 4 2096.21 469.59 5 1.13324258 -0.57229902 -457.00622348 0.00000404 -0.00004506 0.17D-06 0.58D-07 5 5 2622.07 481.47 6 1.13328603 -0.57229494 -457.00621939 0.00000409 -0.00001144 0.16D-07 0.40D-08 6 6 3148.00 489.47 7 1.13329355 -0.57229458 -457.00621904 0.00000035 -0.00000047 0.13D-08 0.56D-09 6 1 3670.30 494.59 8 1.13329529 -0.57229450 -457.00621896 0.00000008 0.00000031 0.16D-09 0.65D-10 6 2 4190.17 498.14 Norm of t1 vector: 0.04678758 S-energy: -0.00000027 T1 diagnostic: 0.00827095 D1 diagnostic: 0.01752489 RESULTS ======= Reference energy -456.433924456780 CCSD singlet pair energy -0.393874059753 CCSD triplet pair energy -0.178420169928 CCSD correlation energy -0.572294498279 !CCSD total energy -457.006218955059 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 227.23 0.66 227.89 228.05 CCSD iterations 3963.14 12.79 3975.93 3985.00 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 14173395 Max. memory used in ccsd: 18350455 Max. memory used in cckext: 14432679 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 84.67 500 610 700 900 950 970 1007 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 17 481.45 1000 520 4100 1001 1002 1003 1004 1005 1006 700 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS GEOM 2100 1007 5100 9000 9001 5000 2101 RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD HF INT IBBA HF INT CCSD HF INT IBBA CPU TIMES * 266849.50 4190.45 756.80 0.71 0.72 27109.06 6.19 3348.14 718.38 0.61 0.72 REAL TIME * 267042.21 SEC DISK USED * 2.71 GB SF USED * 428.92 MB GA USED * 0.03 MB (max) 0.01 MB (current) ********************************************************************************************************************************** SETTING FINAL(7) = -457.00621896 AU SETTING CORRECT(7) = -0.00299314 AU SETTING FINAL_CORRECT(7) = -457.00921210 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 8.00000000 SETTING BASIS = AVQZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.475E-05 0.619E-05 0.887E-05 0.966E-05 0.108E-04 0.117E-04 0.136E-04 0.153E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 46.53 500 610 700 900 950 970 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 12 476.91 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 9001 700 CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD HF INT IBBA HF INT CCSD HF INT CPU TIMES * 266855.69 6.18 4190.45 756.80 0.71 0.72 27109.06 6.19 3348.14 718.38 0.61 REAL TIME * 267048.65 SEC DISK USED * 2.71 GB SF USED * 428.92 MB GA USED * 0.04 MB (max) 0.01 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) INTEGRAL THRESHOLDS: 1.00E-12 (Initial) 1.00E-12 (Final) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-11 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -456.26960701 963.640366 1.42380 0.51861 0.18065 0 3774.2 3834.5 start 2 0.000D+00 0.266D-02 -456.39798718 946.565625 0.93418 0.30139 0.13843 1 3630.2 7464.8 diag 3 0.208D-02 0.146D-02 -456.43570139 953.874660 1.03112 0.35353 0.14505 2 3420.9 10885.6 diag 4 0.706D-03 0.179D-03 -456.43682957 953.294844 1.01975 0.34962 0.14257 3 3248.5 14134.1 diag 5 0.124D-03 0.397D-04 -456.43690996 953.345039 1.01732 0.34895 0.14331 4 3031.1 17165.2 diag 6 0.296D-04 0.109D-04 -456.43691664 953.338796 1.01633 0.34859 0.14264 5 2808.6 19973.8 diag 7 0.943D-05 0.516D-05 -456.43691757 953.339051 1.01651 0.34869 0.14301 6 2544.5 22518.3 diag 8 0.340D-05 0.122D-05 -456.43691768 953.340123 1.01643 0.34864 0.14298 7 2374.5 24892.8 diag 9 0.138D-05 0.237D-06 -456.43691768 953.339757 1.01641 0.34864 0.14299 0 1968.6 26861.4 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.436917679086 Nuclear energy 305.04693910 One-electron energy -1238.15373529 Two-electron energy 476.66987851 Virial quotient -1.00098665 !RHF STATE 1.1 Dipole moment 1.01641237 0.34864324 0.14298929 Dipole moment /Debye 2.58329334 0.88610470 0.36341872 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.577132 -20.571894 -20.561784 -20.561031 -20.550144 -20.541407 -1.375259 -1.360367 -1.356836 -1.347647 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337075 -1.326036 -0.748537 -0.732073 -0.726224 -0.711283 -0.702008 -0.697775 -0.628858 -0.621656 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598625 -0.587756 -0.578722 -0.553170 -0.524487 -0.522790 -0.512061 -0.508648 -0.500327 -0.485379 31.1 32.1 0.019792 0.031041 HOMO 30.1 -0.485379 = -13.2078eV LUMO 31.1 0.019792 = 0.5386eV LUMO-HOMO 0.505171 = 13.7464eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 46.53 500 610 700 900 950 970 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 13 498.79 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 9001 700 2100 CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD HF INT IBBA HF INT CCSD HF CPU TIMES * 293720.72 26865.01 6.18 4190.45 756.80 0.71 0.72 27109.06 6.19 3348.14 718.38 REAL TIME * 293916.97 SEC DISK USED * 2.71 GB SF USED * 428.92 MB GA USED * 0.04 MB (max) 0.01 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(8) = -456.43691768 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841661 0.997801 1 O1 - 2 H11 0.734041 0.805314 1 O1 - 9 H32 0.061853 0.053025 1 O1 - 16 O6 0.046208 0.016680 1 O1 - 5 H21 0.040733 0.034596 1 O1 - 7 O3 0.024321 0.008999 2 H11 - 1 O1 0.734041 0.805314 2 H11 - 16 O6 0.122259 0.103199 3 H12 - 1 O1 0.841661 0.997801 4 O2 - 6 H22 0.831273 0.963266 4 O2 - 5 H21 0.815261 0.930640 4 O2 - 11 H41 0.088497 0.073430 4 O2 - 10 O4 0.035394 0.012888 5 H21 - 4 O2 0.815261 0.930640 5 H21 - 1 O1 0.040733 0.034596 6 H22 - 4 O2 0.831273 0.963266 6 H22 - 7 O3 0.021466 0.018421 7 O3 - 8 H31 0.847918 0.998259 7 O3 - 9 H32 0.791645 0.895841 7 O3 - 14 H51 0.044800 0.036958 7 O3 - 1 O1 0.024321 0.008999 7 O3 - 6 H22 0.021466 0.018421 8 H31 - 7 O3 0.847918 0.998259 9 H32 - 7 O3 0.791645 0.895841 9 H32 - 1 O1 0.061853 0.053025 10 O4 - 12 H42 0.849913 0.997875 10 O4 - 11 H41 0.772361 0.856341 10 O4 - 4 O2 0.035394 0.012888 10 O4 - 15 H52 0.032642 0.027339 10 O4 - 18 H62 0.025551 0.021953 11 H41 - 10 O4 0.772361 0.856341 11 H41 - 4 O2 0.088497 0.073430 12 H42 - 10 O4 0.849913 0.997875 13 O5 - 15 H52 0.829089 0.944197 13 O5 - 14 H51 0.820682 0.924701 13 O5 - 17 H61 0.070404 0.057727 13 O5 - 16 O6 0.029124 0.010547 14 H51 - 13 O5 0.820682 0.924701 14 H51 - 7 O3 0.044800 0.036958 15 H52 - 13 O5 0.829089 0.944197 15 H52 - 10 O4 0.032642 0.027339 16 O6 - 18 H62 0.826855 0.956163 16 O6 - 17 H61 0.788237 0.884946 16 O6 - 2 H11 0.122259 0.103199 16 O6 - 1 O1 0.046208 0.016680 16 O6 - 13 O5 0.029124 0.010547 17 H61 - 16 O6 0.788237 0.884946 17 H61 - 13 O5 0.070404 0.057727 18 H62 - 16 O6 0.826855 0.956163 18 H62 - 10 O4 0.025551 0.021953 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767696 2 H11 0.861464 3 H12 0.852320 4 O2 1.801489 5 H21 0.861723 6 H22 0.857996 7 O3 1.760973 8 H31 0.855702 9 H32 0.859251 10 O4 1.741683 11 H41 0.865444 12 H42 0.858382 13 O5 1.786467 14 H51 0.870256 15 H52 0.866265 16 O6 1.827717 17 H61 0.862690 18 H62 0.857756 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83477 4.93587 8.77065 -0.77065 2 H11 0.62780 0.62780 0.37220 3 H12 0.61571 0.61571 0.38429 4 O2 3.83358 4.89493 8.72851 -0.72851 5 H21 0.62814 0.62814 0.37186 6 H22 0.62317 0.62317 0.37683 7 O3 3.83765 4.91478 8.75243 -0.75243 8 H31 0.62013 0.62013 0.37987 9 H32 0.62484 0.62484 0.37516 10 O4 3.83682 4.92918 8.76600 -0.76600 11 H41 0.63318 0.63318 0.36682 12 H42 0.62368 0.62368 0.37632 13 O5 3.83364 4.89813 8.73177 -0.73177 14 H51 0.63980 0.63980 0.36020 15 H52 0.63430 0.63430 0.36570 16 O6 3.83260 4.89501 8.72761 -0.72761 17 H61 0.62945 0.62945 0.37055 18 H62 0.62285 0.62285 0.37715 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83481 1 O1 2p 1.44105 1.86892 1.62590 2 H11 1s 0.62780 3 H12 1s 0.61571 4 O2 1s 1.99998 4 O2 2s 1.83360 4 O2 2p 1.79740 1.75853 1.33900 5 H21 1s 0.62814 6 H22 1s 0.62317 7 O3 1s 1.99998 7 O3 2s 1.83767 7 O3 2p 1.65531 1.85865 1.40082 8 H31 1s 0.62013 9 H32 1s 0.62484 10 O4 1s 1.99998 10 O4 2s 1.83684 10 O4 2p 1.36921 1.58391 1.97607 11 H41 1s 0.63318 12 H42 1s 0.62368 13 O5 1s 1.99999 13 O5 2s 1.83365 13 O5 2p 1.42105 1.55542 1.92166 14 H51 1s 0.63980 15 H52 1s 0.63430 16 O6 1s 1.99998 16 O6 2s 1.83262 16 O6 2p 1.77562 1.55372 1.56566 17 H61 1s 0.62945 18 H62 1s 0.62285 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.555880 O3 7 2.000 2 1 -20.551778 O1 1 2.000 3 1 -20.542294 O2 4 2.000 4 1 -20.540447 O4 10 2.000 5 1 -20.532735 O6 16 2.000 6 1 -20.529292 O5 13 2.000 7 1 -0.977724 O4 10 1.985 8 1 -0.933855 O3 7 1.988 9 1 -0.901558 O5 13 2.000 10 1 -0.886547 O1 1 1.975 (other: 0.025) 11 1 -0.865450 O2 4 1.999 12 1 -0.863439 O6 16 2.000 13 1 -0.857950 O1 1 1.462 H11 2 0.526 14 1 -0.853081 O3 7 1.421 H32 9 0.576 15 1 -0.845472 O4 10 1.431 H41 11 0.565 16 1 -0.827775 O2 4 1.397 H21 5 0.599 17 1 -0.821836 O3 7 1.367 H31 8 0.618 18 1 -0.820345 O6 16 1.416 H61 17 0.581 19 1 -0.818876 O2 4 1.386 H22 6 0.608 20 1 -0.809405 O5 13 1.387 H51 14 0.610 21 1 -0.806947 O5 13 1.385 H52 15 0.612 22 1 -0.802524 O4 10 1.360 H42 12 0.620 23 1 -0.800920 O1 1 1.360 H12 3 0.608 H11 2 0.023 24 1 -0.799669 O6 16 1.385 H62 18 0.606 25 1 -0.699064 O1 1 1.960 H32 9 0.031 26 1 -0.682691 O2 4 1.937 H41 11 0.051 27 1 -0.672243 O6 16 1.912 H11 2 0.073 28 1 -0.649286 O3 7 1.968 H51 14 0.023 29 1 -0.587519 O5 13 1.948 H61 17 0.042 30 1 -0.570387 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 46.53 500 610 700 900 950 970 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 13 507.33 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 9001 700 2100 CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD HF INT IBBA HF INT CCSD CPU TIMES * 293721.41 0.69 26865.01 6.18 4190.45 756.80 0.71 0.72 27109.06 6.19 3348.14 REAL TIME * 293917.77 SEC DISK USED * 2.71 GB SF USED * 428.92 MB GA USED * 0.04 MB (max) 0.01 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O3 H31 H32 O4 H41 H42 MOs in active region: 1.1 4.1 7.1 8.1 14.1 15.1 17.1 22.1 28.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Embedding using integral direct mode Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.475E-05 0.619E-05 0.887E-05 0.966E-05 0.108E-04 0.117E-04 0.136E-04 0.153E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.000800000 Number of functions on active atoms =344 Number of functions on enviorment atoms =688 Mulliken net orbital population of ALL AOs = 21.96624426 Mulliken net orbital population of active AOs = 0.13232479 Mulliken net opbital population on environment AOs = 21.83391946 Functions with sufficent density 1- 20 2 5 6 9 18 84 95 127 129 130 174 177 178 179 180 181 188 189 190 256 21- 40 301 302 314 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 41- 60 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 61- 80 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 81-100 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 101-120 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 121-140 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 141-160 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 161-180 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 181-200 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 201-220 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 221-240 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 241-260 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 261-280 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 281-300 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 301-320 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 321-340 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 341-360 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 361-380 682 683 684 685 686 687 688 690 693 694 695 696 769 771 772 780 783 815 818 827 381-392 830 865 866 868 877 878 944 987 989 990 1002 1003 Keeping basis centres : 1 [O] 2 [H] 3 [H] 4 [O] 5 [H] 6 [H] 7 [O] 8 [H] 9 [H] 10 [O] 11 [H] 12 [H] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 2 5 6 7 8 9 16 17 18 84 95 96 97 127 129 130 174 177 178 179 21- 40 180 181 188 189 190 256 301 302 313 314 315 345 346 347 348 349 350 351 352 353 41- 60 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 61- 80 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 81-100 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 101-120 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 121-140 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 141-160 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 161-180 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 181-200 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 201-220 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 221-240 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 241-260 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 261-280 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 281-300 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 301-320 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 321-340 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 341-360 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 361-380 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 690 693 694 695 696 381-400 697 769 771 772 780 781 782 783 784 785 815 818 826 827 828 829 830 831 865 866 401-413 867 868 869 876 877 878 944 987 989 990 1001 1002 1003 Number of functions is being trimmed from1032 to 413 Trimmed basis set is: Basis set: RE-BASIS Basis size: 413 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 61420.000000 -0.000020 0.000000 1 s 9199.000000 -0.000159 0.000000 1 s 2091.000000 -0.000829 0.000000 1 s 590.900000 -0.003508 0.000000 1 s 192.300000 -0.012156 0.000000 1 s 69.320000 -0.036261 0.000000 1 s 26.970000 -0.082992 0.000000 1 s 11.100000 -0.152090 0.000000 1 s 4.682000 -0.115331 0.000000 1 s 1.428000 0.288979 0.000000 1 s 0.554700 0.586128 0.000000 1 s 0.206700 0.277624 1.000000 1 s 0.069590 1.000000 1 p 63.420000 0.006044 0.000000 1 p 14.660000 0.041799 0.000000 1 p 4.459000 0.161143 0.000000 1 p 1.531000 0.356731 0.000000 1 p 0.530200 0.448309 0.000000 1 p 0.175000 0.244940 1.000000 2 s 82.640000 0.000000 2 s 12.410000 0.000000 2 s 2.824000 0.000000 2 s 0.797700 0.000000 2 s 0.258100 0.000000 2 s 0.089890 1.000000 2 p 0.084800 1.000000 3 s 82.640000 0.002006 0.000000 0.000000 3 s 12.410000 0.015343 0.000000 0.000000 3 s 2.824000 0.075579 0.000000 0.000000 3 s 0.797700 0.256875 0.000000 0.000000 3 s 0.258100 0.497368 1.000000 0.000000 3 s 0.089890 0.296133 0.000000 1.000000 4 s 61420.000000 -0.000020 0.000000 4 s 9199.000000 -0.000159 0.000000 4 s 2091.000000 -0.000829 0.000000 4 s 590.900000 -0.003508 0.000000 4 s 192.300000 -0.012156 0.000000 4 s 69.320000 -0.036261 0.000000 4 s 26.970000 -0.082992 0.000000 4 s 11.100000 -0.152090 0.000000 4 s 4.682000 -0.115331 0.000000 4 s 1.428000 0.288979 0.000000 4 s 0.554700 0.586128 0.000000 4 s 0.206700 0.277624 1.000000 4 s 0.069590 1.000000 4 p 63.420000 0.006044 0.000000 4 p 14.660000 0.041799 0.000000 4 p 4.459000 0.161143 0.000000 4 p 1.531000 0.356731 0.000000 4 p 0.530200 0.448309 0.000000 4 p 0.175000 0.244940 1.000000 5 s 82.640000 0.000000 5 s 12.410000 0.000000 5 s 2.824000 0.000000 5 s 0.797700 0.000000 5 s 0.258100 0.000000 5 s 0.089890 1.000000 6 s 82.640000 0.000000 0.000000 6 s 12.410000 0.000000 0.000000 6 s 2.824000 0.000000 0.000000 6 s 0.797700 0.000000 0.000000 6 s 0.258100 1.000000 0.000000 6 s 0.089890 0.000000 1.000000 6 p 0.084800 1.000000 7 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 7 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 7 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 7 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 7 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 7 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 7 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 7 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 7 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 7 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 7 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 7 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 7 s 0.069590 1.000000 7 p 63.420000 0.006044 0.000000 0.000000 0.000000 7 p 14.660000 0.041799 0.000000 0.000000 0.000000 7 p 4.459000 0.161143 0.000000 0.000000 0.000000 7 p 1.531000 0.356731 1.000000 0.000000 0.000000 7 p 0.530200 0.448309 0.000000 1.000000 0.000000 7 p 0.175000 0.244940 0.000000 0.000000 1.000000 7 p 0.053480 1.000000 7 d 3.775000 0.577350 7 d 1.300000 0.577350 7 d 0.444000 0.577350 7 d 0.154000 0.577350 7 f 2.666000 0.258199 7 f 0.859000 0.258199 7 f 0.324000 0.258199 7 g 1.846000 0.097590 7 g 0.714000 0.097590 8 s 82.640000 0.002006 0.000000 0.000000 0.000000 8 s 12.410000 0.015343 0.000000 0.000000 0.000000 8 s 2.824000 0.075579 0.000000 0.000000 0.000000 8 s 0.797700 0.256875 1.000000 0.000000 0.000000 8 s 0.258100 0.497368 0.000000 1.000000 0.000000 8 s 0.089890 0.296133 0.000000 0.000000 1.000000 8 s 0.023630 1.000000 8 p 2.292000 1.000000 8 p 0.838000 1.000000 8 p 0.292000 1.000000 8 p 0.084800 1.000000 8 d 2.062000 0.577350 8 d 0.662000 0.577350 8 d 0.190000 0.577350 8 f 1.397000 0.258199 8 f 0.360000 0.258199 9 s 82.640000 0.002006 0.000000 0.000000 0.000000 9 s 12.410000 0.015343 0.000000 0.000000 0.000000 9 s 2.824000 0.075579 0.000000 0.000000 0.000000 9 s 0.797700 0.256875 1.000000 0.000000 0.000000 9 s 0.258100 0.497368 0.000000 1.000000 0.000000 9 s 0.089890 0.296133 0.000000 0.000000 1.000000 9 s 0.023630 1.000000 9 p 2.292000 1.000000 9 p 0.838000 1.000000 9 p 0.292000 1.000000 9 p 0.084800 1.000000 9 d 2.062000 0.577350 9 d 0.662000 0.577350 9 d 0.190000 0.577350 9 f 1.397000 0.258199 9 f 0.360000 0.258199 10 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 10 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 10 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 10 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 10 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 10 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 10 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 10 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 10 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 10 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 10 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 10 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 10 s 0.069590 1.000000 10 p 63.420000 0.006044 0.000000 0.000000 0.000000 10 p 14.660000 0.041799 0.000000 0.000000 0.000000 10 p 4.459000 0.161143 0.000000 0.000000 0.000000 10 p 1.531000 0.356731 1.000000 0.000000 0.000000 10 p 0.530200 0.448309 0.000000 1.000000 0.000000 10 p 0.175000 0.244940 0.000000 0.000000 1.000000 10 p 0.053480 1.000000 10 d 3.775000 0.577350 10 d 1.300000 0.577350 10 d 0.444000 0.577350 10 d 0.154000 0.577350 10 f 2.666000 0.258199 10 f 0.859000 0.258199 10 f 0.324000 0.258199 10 g 1.846000 0.097590 10 g 0.714000 0.097590 11 s 82.640000 0.002006 0.000000 0.000000 0.000000 11 s 12.410000 0.015343 0.000000 0.000000 0.000000 11 s 2.824000 0.075579 0.000000 0.000000 0.000000 11 s 0.797700 0.256875 1.000000 0.000000 0.000000 11 s 0.258100 0.497368 0.000000 1.000000 0.000000 11 s 0.089890 0.296133 0.000000 0.000000 1.000000 11 s 0.023630 1.000000 11 p 2.292000 1.000000 11 p 0.838000 1.000000 11 p 0.292000 1.000000 11 p 0.084800 1.000000 11 d 2.062000 0.577350 11 d 0.662000 0.577350 11 d 0.190000 0.577350 11 f 1.397000 0.258199 11 f 0.360000 0.258199 12 s 82.640000 0.002006 0.000000 0.000000 0.000000 12 s 12.410000 0.015343 0.000000 0.000000 0.000000 12 s 2.824000 0.075579 0.000000 0.000000 0.000000 12 s 0.797700 0.256875 1.000000 0.000000 0.000000 12 s 0.258100 0.497368 0.000000 1.000000 0.000000 12 s 0.089890 0.296133 0.000000 0.000000 1.000000 12 s 0.023630 1.000000 12 p 2.292000 1.000000 12 p 0.838000 1.000000 12 p 0.292000 1.000000 12 p 0.084800 1.000000 12 d 2.062000 0.577350 12 d 0.662000 0.577350 12 d 0.190000 0.577350 12 f 1.397000 0.258199 12 f 0.360000 0.258199 13 s 61420.000000 -0.000020 0.000000 13 s 9199.000000 -0.000159 0.000000 13 s 2091.000000 -0.000829 0.000000 13 s 590.900000 -0.003508 0.000000 13 s 192.300000 -0.012156 0.000000 13 s 69.320000 -0.036261 0.000000 13 s 26.970000 -0.082992 0.000000 13 s 11.100000 -0.152090 0.000000 13 s 4.682000 -0.115331 0.000000 13 s 1.428000 0.288979 0.000000 13 s 0.554700 0.586128 0.000000 13 s 0.206700 0.277624 1.000000 13 s 0.069590 1.000000 13 p 63.420000 0.006044 13 p 14.660000 0.041799 13 p 4.459000 0.161143 13 p 1.531000 0.356731 13 p 0.530200 0.448309 13 p 0.175000 0.244940 14 s 82.640000 0.002006 0.000000 0.000000 14 s 12.410000 0.015343 0.000000 0.000000 14 s 2.824000 0.075579 0.000000 0.000000 14 s 0.797700 0.256875 0.000000 0.000000 14 s 0.258100 0.497368 1.000000 0.000000 14 s 0.089890 0.296133 0.000000 1.000000 14 p 0.292000 1.000000 14 p 0.084800 1.000000 15 s 82.640000 0.002006 0.000000 15 s 12.410000 0.015343 0.000000 15 s 2.824000 0.075579 0.000000 15 s 0.797700 0.256875 0.000000 15 s 0.258100 0.497368 0.000000 15 s 0.089890 0.296133 1.000000 15 p 0.292000 1.000000 15 p 0.084800 1.000000 16 s 61420.000000 0.000000 16 s 9199.000000 0.000000 16 s 2091.000000 0.000000 16 s 590.900000 0.000000 16 s 192.300000 0.000000 16 s 69.320000 0.000000 16 s 26.970000 0.000000 16 s 11.100000 0.000000 16 s 4.682000 0.000000 16 s 1.428000 0.000000 16 s 0.554700 0.000000 16 s 0.206700 1.000000 16 s 0.069590 1.000000 16 p 63.420000 0.006044 0.000000 16 p 14.660000 0.041799 0.000000 16 p 4.459000 0.161143 0.000000 16 p 1.531000 0.356731 0.000000 16 p 0.530200 0.448309 0.000000 16 p 0.175000 0.244940 1.000000 17 s 82.640000 0.000000 17 s 12.410000 0.000000 17 s 2.824000 0.000000 17 s 0.797700 0.000000 17 s 0.258100 0.000000 17 s 0.089890 1.000000 18 s 82.640000 0.002006 0.000000 0.000000 18 s 12.410000 0.015343 0.000000 0.000000 18 s 2.824000 0.075579 0.000000 0.000000 18 s 0.797700 0.256875 0.000000 0.000000 18 s 0.258100 0.497368 1.000000 0.000000 18 s 0.089890 0.296133 0.000000 1.000000 18 p 0.084800 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 1032 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 1 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 1 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 1 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 1 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 1 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 1 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 1 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 1 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 1 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 1 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 1 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 1 s 0.069590 1.000000 1 p 63.420000 0.006044 0.000000 0.000000 0.000000 1 p 14.660000 0.041799 0.000000 0.000000 0.000000 1 p 4.459000 0.161143 0.000000 0.000000 0.000000 1 p 1.531000 0.356731 1.000000 0.000000 0.000000 1 p 0.530200 0.448309 0.000000 1.000000 0.000000 1 p 0.175000 0.244940 0.000000 0.000000 1.000000 1 p 0.053480 1.000000 1 d 3.775000 0.577350 1 d 1.300000 0.577350 1 d 0.444000 0.577350 1 d 0.154000 0.577350 1 f 2.666000 0.258199 1 f 0.859000 0.258199 1 f 0.324000 0.258199 1 g 1.846000 0.097590 1 g 0.714000 0.097590 2 s 82.640000 0.002006 0.000000 0.000000 0.000000 2 s 12.410000 0.015343 0.000000 0.000000 0.000000 2 s 2.824000 0.075579 0.000000 0.000000 0.000000 2 s 0.797700 0.256875 1.000000 0.000000 0.000000 2 s 0.258100 0.497368 0.000000 1.000000 0.000000 2 s 0.089890 0.296133 0.000000 0.000000 1.000000 2 s 0.023630 1.000000 2 p 2.292000 1.000000 2 p 0.838000 1.000000 2 p 0.292000 1.000000 2 p 0.084800 1.000000 2 d 2.062000 0.577350 2 d 0.662000 0.577350 2 d 0.190000 0.577350 2 f 1.397000 0.258199 2 f 0.360000 0.258199 3 s 82.640000 0.002006 0.000000 0.000000 0.000000 3 s 12.410000 0.015343 0.000000 0.000000 0.000000 3 s 2.824000 0.075579 0.000000 0.000000 0.000000 3 s 0.797700 0.256875 1.000000 0.000000 0.000000 3 s 0.258100 0.497368 0.000000 1.000000 0.000000 3 s 0.089890 0.296133 0.000000 0.000000 1.000000 3 s 0.023630 1.000000 3 p 2.292000 1.000000 3 p 0.838000 1.000000 3 p 0.292000 1.000000 3 p 0.084800 1.000000 3 d 2.062000 0.577350 3 d 0.662000 0.577350 3 d 0.190000 0.577350 3 f 1.397000 0.258199 3 f 0.360000 0.258199 4 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 4 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 4 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 4 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 4 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 4 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 4 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 4 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 4 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 4 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 4 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 4 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 4 s 0.069590 1.000000 4 p 63.420000 0.006044 0.000000 0.000000 0.000000 4 p 14.660000 0.041799 0.000000 0.000000 0.000000 4 p 4.459000 0.161143 0.000000 0.000000 0.000000 4 p 1.531000 0.356731 1.000000 0.000000 0.000000 4 p 0.530200 0.448309 0.000000 1.000000 0.000000 4 p 0.175000 0.244940 0.000000 0.000000 1.000000 4 p 0.053480 1.000000 4 d 3.775000 0.577350 4 d 1.300000 0.577350 4 d 0.444000 0.577350 4 d 0.154000 0.577350 4 f 2.666000 0.258199 4 f 0.859000 0.258199 4 f 0.324000 0.258199 4 g 1.846000 0.097590 4 g 0.714000 0.097590 5 s 82.640000 0.002006 0.000000 0.000000 0.000000 5 s 12.410000 0.015343 0.000000 0.000000 0.000000 5 s 2.824000 0.075579 0.000000 0.000000 0.000000 5 s 0.797700 0.256875 1.000000 0.000000 0.000000 5 s 0.258100 0.497368 0.000000 1.000000 0.000000 5 s 0.089890 0.296133 0.000000 0.000000 1.000000 5 s 0.023630 1.000000 5 p 2.292000 1.000000 5 p 0.838000 1.000000 5 p 0.292000 1.000000 5 p 0.084800 1.000000 5 d 2.062000 0.577350 5 d 0.662000 0.577350 5 d 0.190000 0.577350 5 f 1.397000 0.258199 5 f 0.360000 0.258199 6 s 82.640000 0.002006 0.000000 0.000000 0.000000 6 s 12.410000 0.015343 0.000000 0.000000 0.000000 6 s 2.824000 0.075579 0.000000 0.000000 0.000000 6 s 0.797700 0.256875 1.000000 0.000000 0.000000 6 s 0.258100 0.497368 0.000000 1.000000 0.000000 6 s 0.089890 0.296133 0.000000 0.000000 1.000000 6 s 0.023630 1.000000 6 p 2.292000 1.000000 6 p 0.838000 1.000000 6 p 0.292000 1.000000 6 p 0.084800 1.000000 6 d 2.062000 0.577350 6 d 0.662000 0.577350 6 d 0.190000 0.577350 6 f 1.397000 0.258199 6 f 0.360000 0.258199 7 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 7 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 7 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 7 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 7 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 7 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 7 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 7 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 7 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 7 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 7 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 7 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 7 s 0.069590 1.000000 7 p 63.420000 0.006044 0.000000 0.000000 0.000000 7 p 14.660000 0.041799 0.000000 0.000000 0.000000 7 p 4.459000 0.161143 0.000000 0.000000 0.000000 7 p 1.531000 0.356731 1.000000 0.000000 0.000000 7 p 0.530200 0.448309 0.000000 1.000000 0.000000 7 p 0.175000 0.244940 0.000000 0.000000 1.000000 7 p 0.053480 1.000000 7 d 3.775000 0.577350 7 d 1.300000 0.577350 7 d 0.444000 0.577350 7 d 0.154000 0.577350 7 f 2.666000 0.258199 7 f 0.859000 0.258199 7 f 0.324000 0.258199 7 g 1.846000 0.097590 7 g 0.714000 0.097590 8 s 82.640000 0.002006 0.000000 0.000000 0.000000 8 s 12.410000 0.015343 0.000000 0.000000 0.000000 8 s 2.824000 0.075579 0.000000 0.000000 0.000000 8 s 0.797700 0.256875 1.000000 0.000000 0.000000 8 s 0.258100 0.497368 0.000000 1.000000 0.000000 8 s 0.089890 0.296133 0.000000 0.000000 1.000000 8 s 0.023630 1.000000 8 p 2.292000 1.000000 8 p 0.838000 1.000000 8 p 0.292000 1.000000 8 p 0.084800 1.000000 8 d 2.062000 0.577350 8 d 0.662000 0.577350 8 d 0.190000 0.577350 8 f 1.397000 0.258199 8 f 0.360000 0.258199 9 s 82.640000 0.002006 0.000000 0.000000 0.000000 9 s 12.410000 0.015343 0.000000 0.000000 0.000000 9 s 2.824000 0.075579 0.000000 0.000000 0.000000 9 s 0.797700 0.256875 1.000000 0.000000 0.000000 9 s 0.258100 0.497368 0.000000 1.000000 0.000000 9 s 0.089890 0.296133 0.000000 0.000000 1.000000 9 s 0.023630 1.000000 9 p 2.292000 1.000000 9 p 0.838000 1.000000 9 p 0.292000 1.000000 9 p 0.084800 1.000000 9 d 2.062000 0.577350 9 d 0.662000 0.577350 9 d 0.190000 0.577350 9 f 1.397000 0.258199 9 f 0.360000 0.258199 10 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 10 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 10 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 10 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 10 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 10 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 10 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 10 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 10 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 10 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 10 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 10 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 10 s 0.069590 1.000000 10 p 63.420000 0.006044 0.000000 0.000000 0.000000 10 p 14.660000 0.041799 0.000000 0.000000 0.000000 10 p 4.459000 0.161143 0.000000 0.000000 0.000000 10 p 1.531000 0.356731 1.000000 0.000000 0.000000 10 p 0.530200 0.448309 0.000000 1.000000 0.000000 10 p 0.175000 0.244940 0.000000 0.000000 1.000000 10 p 0.053480 1.000000 10 d 3.775000 0.577350 10 d 1.300000 0.577350 10 d 0.444000 0.577350 10 d 0.154000 0.577350 10 f 2.666000 0.258199 10 f 0.859000 0.258199 10 f 0.324000 0.258199 10 g 1.846000 0.097590 10 g 0.714000 0.097590 11 s 82.640000 0.002006 0.000000 0.000000 0.000000 11 s 12.410000 0.015343 0.000000 0.000000 0.000000 11 s 2.824000 0.075579 0.000000 0.000000 0.000000 11 s 0.797700 0.256875 1.000000 0.000000 0.000000 11 s 0.258100 0.497368 0.000000 1.000000 0.000000 11 s 0.089890 0.296133 0.000000 0.000000 1.000000 11 s 0.023630 1.000000 11 p 2.292000 1.000000 11 p 0.838000 1.000000 11 p 0.292000 1.000000 11 p 0.084800 1.000000 11 d 2.062000 0.577350 11 d 0.662000 0.577350 11 d 0.190000 0.577350 11 f 1.397000 0.258199 11 f 0.360000 0.258199 12 s 82.640000 0.002006 0.000000 0.000000 0.000000 12 s 12.410000 0.015343 0.000000 0.000000 0.000000 12 s 2.824000 0.075579 0.000000 0.000000 0.000000 12 s 0.797700 0.256875 1.000000 0.000000 0.000000 12 s 0.258100 0.497368 0.000000 1.000000 0.000000 12 s 0.089890 0.296133 0.000000 0.000000 1.000000 12 s 0.023630 1.000000 12 p 2.292000 1.000000 12 p 0.838000 1.000000 12 p 0.292000 1.000000 12 p 0.084800 1.000000 12 d 2.062000 0.577350 12 d 0.662000 0.577350 12 d 0.190000 0.577350 12 f 1.397000 0.258199 12 f 0.360000 0.258199 13 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 13 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 13 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 13 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 13 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 13 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 13 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 13 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 13 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 13 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 13 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 13 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 13 s 0.069590 1.000000 13 p 63.420000 0.006044 0.000000 0.000000 0.000000 13 p 14.660000 0.041799 0.000000 0.000000 0.000000 13 p 4.459000 0.161143 0.000000 0.000000 0.000000 13 p 1.531000 0.356731 1.000000 0.000000 0.000000 13 p 0.530200 0.448309 0.000000 1.000000 0.000000 13 p 0.175000 0.244940 0.000000 0.000000 1.000000 13 p 0.053480 1.000000 13 d 3.775000 0.577350 13 d 1.300000 0.577350 13 d 0.444000 0.577350 13 d 0.154000 0.577350 13 f 2.666000 0.258199 13 f 0.859000 0.258199 13 f 0.324000 0.258199 13 g 1.846000 0.097590 13 g 0.714000 0.097590 14 s 82.640000 0.002006 0.000000 0.000000 0.000000 14 s 12.410000 0.015343 0.000000 0.000000 0.000000 14 s 2.824000 0.075579 0.000000 0.000000 0.000000 14 s 0.797700 0.256875 1.000000 0.000000 0.000000 14 s 0.258100 0.497368 0.000000 1.000000 0.000000 14 s 0.089890 0.296133 0.000000 0.000000 1.000000 14 s 0.023630 1.000000 14 p 2.292000 1.000000 14 p 0.838000 1.000000 14 p 0.292000 1.000000 14 p 0.084800 1.000000 14 d 2.062000 0.577350 14 d 0.662000 0.577350 14 d 0.190000 0.577350 14 f 1.397000 0.258199 14 f 0.360000 0.258199 15 s 82.640000 0.002006 0.000000 0.000000 0.000000 15 s 12.410000 0.015343 0.000000 0.000000 0.000000 15 s 2.824000 0.075579 0.000000 0.000000 0.000000 15 s 0.797700 0.256875 1.000000 0.000000 0.000000 15 s 0.258100 0.497368 0.000000 1.000000 0.000000 15 s 0.089890 0.296133 0.000000 0.000000 1.000000 15 s 0.023630 1.000000 15 p 2.292000 1.000000 15 p 0.838000 1.000000 15 p 0.292000 1.000000 15 p 0.084800 1.000000 15 d 2.062000 0.577350 15 d 0.662000 0.577350 15 d 0.190000 0.577350 15 f 1.397000 0.258199 15 f 0.360000 0.258199 16 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 16 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 16 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 16 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 16 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 16 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 16 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 16 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 16 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 16 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 16 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 16 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 16 s 0.069590 1.000000 16 p 63.420000 0.006044 0.000000 0.000000 0.000000 16 p 14.660000 0.041799 0.000000 0.000000 0.000000 16 p 4.459000 0.161143 0.000000 0.000000 0.000000 16 p 1.531000 0.356731 1.000000 0.000000 0.000000 16 p 0.530200 0.448309 0.000000 1.000000 0.000000 16 p 0.175000 0.244940 0.000000 0.000000 1.000000 16 p 0.053480 1.000000 16 d 3.775000 0.577350 16 d 1.300000 0.577350 16 d 0.444000 0.577350 16 d 0.154000 0.577350 16 f 2.666000 0.258199 16 f 0.859000 0.258199 16 f 0.324000 0.258199 16 g 1.846000 0.097590 16 g 0.714000 0.097590 17 s 82.640000 0.002006 0.000000 0.000000 0.000000 17 s 12.410000 0.015343 0.000000 0.000000 0.000000 17 s 2.824000 0.075579 0.000000 0.000000 0.000000 17 s 0.797700 0.256875 1.000000 0.000000 0.000000 17 s 0.258100 0.497368 0.000000 1.000000 0.000000 17 s 0.089890 0.296133 0.000000 0.000000 1.000000 17 s 0.023630 1.000000 17 p 2.292000 1.000000 17 p 0.838000 1.000000 17 p 0.292000 1.000000 17 p 0.084800 1.000000 17 d 2.062000 0.577350 17 d 0.662000 0.577350 17 d 0.190000 0.577350 17 f 1.397000 0.258199 17 f 0.360000 0.258199 18 s 82.640000 0.002006 0.000000 0.000000 0.000000 18 s 12.410000 0.015343 0.000000 0.000000 0.000000 18 s 2.824000 0.075579 0.000000 0.000000 0.000000 18 s 0.797700 0.256875 1.000000 0.000000 0.000000 18 s 0.258100 0.497368 0.000000 1.000000 0.000000 18 s 0.089890 0.296133 0.000000 0.000000 1.000000 18 s 0.023630 1.000000 18 p 2.292000 1.000000 18 p 0.838000 1.000000 18 p 0.292000 1.000000 18 p 0.084800 1.000000 18 d 2.062000 0.577350 18 d 0.662000 0.577350 18 d 0.190000 0.577350 18 f 1.397000 0.258199 18 f 0.360000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 0.00 2.872302451 -0.739837226 2.587473481 2 H11 0.00 1.114872273 -1.362093804 2.841067168 3 H12 0.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 0.00 -2.162538326 -2.356006597 -2.556372368 14 H51 0.00 -0.415921161 -1.962442786 -2.953335797 15 H52 0.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 657 NUMBER OF SYMMETRY AOS: 571 NUMBER OF CONTRACTIONS: 413 ( 413A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 30.49585626 Eigenvalues of metric 1 0.467E-04 0.482E-04 0.612E-04 0.637E-04 0.771E-04 0.993E-04 0.213E-03 0.232E-03 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -273.25790500276565 30.495856260110138 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 0.00 2.872302451 -0.739837226 2.587473481 2 H11 0.00 1.114872273 -1.362093804 2.841067168 3 H12 0.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 0.00 -2.162538326 -2.356006597 -2.556372368 14 H51 0.00 -0.415921161 -1.962442786 -2.953335797 15 H52 0.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 657 NUMBER OF SYMMETRY AOS: 571 NUMBER OF CONTRACTIONS: 413 ( 413A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 30.49585626 Eigenvalues of metric 1 0.467E-04 0.482E-04 0.612E-04 0.637E-04 0.771E-04 0.993E-04 0.213E-03 0.232E-03 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.69 500 610 700 900 950 970 1008 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 17 543.59 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 700 2100 1008 5100 9000 9001 5000 GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT 4 2 8.53 8000 8001 PROGRAMS * TOTAL INT IBBA HF INT CCSD HF INT IBBA HF INT CPU TIMES * 301273.43 0.79 0.69 26865.01 6.18 4190.45 756.80 0.71 0.72 27109.06 6.19 REAL TIME * 301470.79 SEC DISK USED * 2.71 GB SF USED * 428.92 MB GA USED * 0.04 MB (max) 0.01 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) INTEGRAL THRESHOLDS: 1.00E-11 (Initial) 1.00E-11 (Final) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-10 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -433.94023423 118.268262 -1.33283 20.84057 -16.97912 0 103.4 103.5 start 2 0.000D+00 0.636D-01 -451.14208885 226.242557 1.78656 0.61727 0.87033 1 99.0 202.5 diag 3 0.321D+00 0.482D-01 -456.32373250 179.888325 1.08305 0.04539 0.80372 2 87.6 290.1 diag 4 0.253D-01 0.535D-02 -456.43000810 175.428725 1.07707 0.40519 0.48118 3 85.8 375.9 diag 5 0.267D-02 0.140D-02 -456.43417046 176.069422 1.09751 0.46441 0.46468 4 81.2 457.1 diag 6 0.615D-03 0.239D-03 -456.43438904 176.214461 1.10642 0.47700 0.45536 5 77.2 534.3 diag 7 0.158D-03 0.913D-04 -456.43441902 176.206072 1.10545 0.48453 0.45189 6 71.8 606.1 diag 8 0.492D-04 0.296D-04 -456.43442398 176.196415 1.10597 0.48545 0.45100 7 69.5 675.6 orth 9 0.200D-04 0.600D-05 -456.43442431 176.195792 1.10602 0.48589 0.45064 8 63.7 739.3 diag 10 0.564D-05 0.115D-05 -456.43442431 176.195823 1.10605 0.48587 0.45062 9 57.7 797.1 diag 11 0.116D-05 0.193D-06 -456.43442435 176.195861 1.10606 0.48586 0.45062 0 47.6 844.7 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.434424347703 Nuclear energy -273.25790500 One-electron energy -271.27444992 Two-electron energy 88.09793060 Projector correction -0.3042E-07 Virial quotient -3.00336516 !RHF STATE 1.1 Dipole moment 1.10605549 0.48586350 0.45061743 Dipole moment /Debye 2.81112850 1.23486094 1.14528024 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.576782 -20.558671 -1.364359 -1.346631 -0.731072 -0.712814 -0.607646 -0.592655 -0.533107 -0.515557 11.1 12.1 0.026581 0.034659 HOMO 10.1 -0.515557 = -14.0290eV LUMO 11.1 0.026581 = 0.7233eV LUMO-HOMO 0.542138 = 14.7523eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.69 500 610 700 900 950 970 1008 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 18 547.12 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 700 2100 1008 5100 9000 9001 5000 2101 GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD HF INT IBBA HF CPU TIMES * 302118.41 844.98 0.79 0.69 26865.01 6.18 4190.45 756.80 0.71 0.72 27109.06 REAL TIME * 302316.05 SEC DISK USED * 2.71 GB SF USED * 428.92 MB GA USED * 0.04 MB (max) 0.01 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(8) = -456.43442435 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Integral-direct implementation by R. Lindh, M. Schuetz, and H.-J. Werner, 1997 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 403 ( 403 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 3224 Number of doubly external CSFs: 5198700 Total number of CSFs: 5201925 Length of J-op integral file: 0.00 MB Length of K-op integral file: 11.71 MB Length of 3-ext integral record: 0.00 MB Integral thresholds in DTRAF: 1.0D-10 (AO) 1.0D-10 (SO) 1.0D-11 (PROD) Paging enabled Number of operators formed in this pass: 36 Memory needed by dtraf: 9.04 MW Disk space for bucket sort: 27.65 MW D2EXT transformation finished. Total time: 251.84 sec (Integrals: 0.00 sec, Transformation: 251.43 sec, Sort: 0.40 sec) Reference energy: -456.43442432 MP2 singlet pair energy: -0.36731313 MP2 triplet pair energy: -0.20053231 MP2 correlation energy: -0.56784545 MP2 total energy: -457.00226977 SCS-MP2 correlation energy: -0.56555142 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.99997574 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12380563 -0.57175822 -457.00618254 -0.00391277 0.00668124 0.13D-02 0.18D-02 1 1 581.65 327.68 2 1.13012025 -0.57226039 -457.00668471 -0.00050217 -0.00901054 0.21D-04 0.19D-03 2 2 1168.29 459.73 3 1.13244791 -0.57237526 -457.00679958 -0.00011487 -0.00178202 0.11D-04 0.95D-05 3 3 1752.28 503.11 4 1.13315411 -0.57237813 -457.00680245 -0.00000287 -0.00035585 0.57D-06 0.89D-06 4 4 2341.08 525.35 5 1.13328418 -0.57237410 -457.00679842 0.00000403 -0.00004532 0.17D-06 0.58D-07 5 5 2929.13 538.53 6 1.13332776 -0.57237001 -457.00679433 0.00000409 -0.00001147 0.16D-07 0.41D-08 6 6 3517.49 547.44 7 1.13333533 -0.57236965 -457.00679397 0.00000036 -0.00000048 0.13D-08 0.58D-09 6 1 4105.71 553.79 8 1.13333707 -0.57236956 -457.00679388 0.00000009 0.00000030 0.17D-09 0.69D-10 6 2 4691.38 558.19 Norm of t1 vector: 0.04683162 S-energy: -0.00000025 T1 diagnostic: 0.00827874 D1 diagnostic: 0.01755655 RESULTS ======= Reference energy -456.434424320085 CCSD singlet pair energy -0.393933670960 CCSD triplet pair energy -0.178435643692 CCSD correlation energy -0.572369563892 !CCSD total energy -457.006793883977 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 254.19 0.71 254.90 255.65 CCSD iterations 4437.39 13.66 4451.05 4465.35 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 15202395 Max. memory used in ccsd: 19687791 Max. memory used in cckext: 15325282 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 90.17 500 610 700 900 950 970 1008 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 18 547.12 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 700 2100 1008 5100 9000 9001 5000 2101 GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD HF INT IBBA HF INT CCSD HF INT IBBA CPU TIMES * 306810.08 4691.66 844.98 0.79 0.69 26865.01 6.18 4190.45 756.80 0.71 0.72 REAL TIME * 307037.39 SEC DISK USED * 3.00 GB SF USED * 459.78 MB GA USED * 0.04 MB (max) 0.01 MB (current) ********************************************************************************************************************************** SETTING FINAL(8) = -457.00679388 AU SETTING CORRECT(8) = -0.00249333 AU SETTING FINAL_CORRECT(8) = -457.00928722 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 9.00000000 SETTING BASIS = AVQZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.475E-05 0.619E-05 0.887E-05 0.966E-05 0.108E-04 0.117E-04 0.136E-04 0.153E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 46.53 500 610 700 900 950 970 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 13 542.26 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 9001 700 BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD HF INT IBBA HF INT CCSD HF INT CPU TIMES * 306816.28 6.19 4691.66 844.98 0.79 0.69 26865.01 6.18 4190.45 756.80 0.71 REAL TIME * 307043.84 SEC DISK USED * 3.00 GB SF USED * 459.78 MB GA USED * 0.04 MB (max) 0.01 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) INTEGRAL THRESHOLDS: 1.00E-12 (Initial) 1.00E-12 (Final) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-11 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -456.26960701 963.640366 1.42380 0.51861 0.18065 0 3773.8 3834.1 start 2 0.000D+00 0.266D-02 -456.39798718 946.565625 0.93418 0.30139 0.13843 1 3629.6 7463.7 diag 3 0.208D-02 0.146D-02 -456.43570139 953.874660 1.03112 0.35353 0.14505 2 3429.3 10893.0 diag 4 0.706D-03 0.179D-03 -456.43682957 953.294844 1.01975 0.34962 0.14257 3 3292.5 14185.6 diag 5 0.124D-03 0.397D-04 -456.43690996 953.345039 1.01732 0.34895 0.14331 4 3104.9 17290.4 diag 6 0.296D-04 0.109D-04 -456.43691664 953.338796 1.01633 0.34859 0.14264 5 2860.0 20150.4 diag 7 0.943D-05 0.516D-05 -456.43691757 953.339051 1.01651 0.34869 0.14301 6 2582.7 22733.1 diag 8 0.340D-05 0.122D-05 -456.43691768 953.340123 1.01643 0.34864 0.14298 7 2410.2 25143.3 diag 9 0.138D-05 0.237D-06 -456.43691768 953.339757 1.01641 0.34864 0.14299 0 1998.0 27141.3 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.436917679093 Nuclear energy 305.04693910 One-electron energy -1238.15373529 Two-electron energy 476.66987851 Virial quotient -1.00098665 !RHF STATE 1.1 Dipole moment 1.01641237 0.34864324 0.14298929 Dipole moment /Debye 2.58329334 0.88610470 0.36341872 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.577132 -20.571894 -20.561784 -20.561031 -20.550144 -20.541407 -1.375259 -1.360367 -1.356836 -1.347647 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337075 -1.326036 -0.748537 -0.732073 -0.726224 -0.711283 -0.702008 -0.697775 -0.628858 -0.621656 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598625 -0.587756 -0.578722 -0.553170 -0.524487 -0.522790 -0.512061 -0.508648 -0.500327 -0.485379 31.1 32.1 0.019792 0.031041 HOMO 30.1 -0.485379 = -13.2078eV LUMO 31.1 0.019792 = 0.5386eV LUMO-HOMO 0.505171 = 13.7464eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 46.53 500 610 700 900 950 970 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 14 564.14 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 9001 700 2100 BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD HF INT IBBA HF INT CCSD HF CPU TIMES * 333961.35 27145.08 6.19 4691.66 844.98 0.79 0.69 26865.01 6.18 4190.45 756.80 REAL TIME * 334195.31 SEC DISK USED * 3.00 GB SF USED * 459.78 MB GA USED * 0.04 MB (max) 0.01 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(9) = -456.43691768 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841661 0.997801 1 O1 - 2 H11 0.734041 0.805314 1 O1 - 9 H32 0.061853 0.053025 1 O1 - 16 O6 0.046208 0.016680 1 O1 - 5 H21 0.040733 0.034596 1 O1 - 7 O3 0.024321 0.008999 2 H11 - 1 O1 0.734041 0.805314 2 H11 - 16 O6 0.122259 0.103199 3 H12 - 1 O1 0.841661 0.997801 4 O2 - 6 H22 0.831273 0.963266 4 O2 - 5 H21 0.815261 0.930640 4 O2 - 11 H41 0.088497 0.073430 4 O2 - 10 O4 0.035394 0.012888 5 H21 - 4 O2 0.815261 0.930640 5 H21 - 1 O1 0.040733 0.034596 6 H22 - 4 O2 0.831273 0.963266 6 H22 - 7 O3 0.021466 0.018421 7 O3 - 8 H31 0.847918 0.998259 7 O3 - 9 H32 0.791645 0.895841 7 O3 - 14 H51 0.044800 0.036958 7 O3 - 1 O1 0.024321 0.008999 7 O3 - 6 H22 0.021466 0.018421 8 H31 - 7 O3 0.847918 0.998259 9 H32 - 7 O3 0.791645 0.895841 9 H32 - 1 O1 0.061853 0.053025 10 O4 - 12 H42 0.849913 0.997875 10 O4 - 11 H41 0.772361 0.856341 10 O4 - 4 O2 0.035394 0.012888 10 O4 - 15 H52 0.032642 0.027339 10 O4 - 18 H62 0.025551 0.021953 11 H41 - 10 O4 0.772361 0.856341 11 H41 - 4 O2 0.088497 0.073430 12 H42 - 10 O4 0.849913 0.997875 13 O5 - 15 H52 0.829089 0.944197 13 O5 - 14 H51 0.820682 0.924701 13 O5 - 17 H61 0.070404 0.057727 13 O5 - 16 O6 0.029124 0.010547 14 H51 - 13 O5 0.820682 0.924701 14 H51 - 7 O3 0.044800 0.036958 15 H52 - 13 O5 0.829089 0.944197 15 H52 - 10 O4 0.032642 0.027339 16 O6 - 18 H62 0.826855 0.956163 16 O6 - 17 H61 0.788237 0.884946 16 O6 - 2 H11 0.122259 0.103199 16 O6 - 1 O1 0.046208 0.016680 16 O6 - 13 O5 0.029124 0.010547 17 H61 - 16 O6 0.788237 0.884946 17 H61 - 13 O5 0.070404 0.057727 18 H62 - 16 O6 0.826855 0.956163 18 H62 - 10 O4 0.025551 0.021953 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767696 2 H11 0.861464 3 H12 0.852320 4 O2 1.801489 5 H21 0.861723 6 H22 0.857996 7 O3 1.760973 8 H31 0.855702 9 H32 0.859251 10 O4 1.741683 11 H41 0.865444 12 H42 0.858382 13 O5 1.786467 14 H51 0.870256 15 H52 0.866265 16 O6 1.827717 17 H61 0.862690 18 H62 0.857756 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83477 4.93587 8.77065 -0.77065 2 H11 0.62780 0.62780 0.37220 3 H12 0.61571 0.61571 0.38429 4 O2 3.83358 4.89493 8.72851 -0.72851 5 H21 0.62814 0.62814 0.37186 6 H22 0.62317 0.62317 0.37683 7 O3 3.83765 4.91478 8.75243 -0.75243 8 H31 0.62013 0.62013 0.37987 9 H32 0.62484 0.62484 0.37516 10 O4 3.83682 4.92918 8.76600 -0.76600 11 H41 0.63318 0.63318 0.36682 12 H42 0.62368 0.62368 0.37632 13 O5 3.83364 4.89813 8.73177 -0.73177 14 H51 0.63980 0.63980 0.36020 15 H52 0.63430 0.63430 0.36570 16 O6 3.83260 4.89501 8.72761 -0.72761 17 H61 0.62945 0.62945 0.37055 18 H62 0.62285 0.62285 0.37715 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83481 1 O1 2p 1.44105 1.86892 1.62590 2 H11 1s 0.62780 3 H12 1s 0.61571 4 O2 1s 1.99998 4 O2 2s 1.83360 4 O2 2p 1.79740 1.75853 1.33900 5 H21 1s 0.62814 6 H22 1s 0.62317 7 O3 1s 1.99998 7 O3 2s 1.83767 7 O3 2p 1.65531 1.85865 1.40082 8 H31 1s 0.62013 9 H32 1s 0.62484 10 O4 1s 1.99998 10 O4 2s 1.83684 10 O4 2p 1.36921 1.58391 1.97607 11 H41 1s 0.63318 12 H42 1s 0.62368 13 O5 1s 1.99999 13 O5 2s 1.83365 13 O5 2p 1.42105 1.55542 1.92166 14 H51 1s 0.63980 15 H52 1s 0.63430 16 O6 1s 1.99998 16 O6 2s 1.83262 16 O6 2p 1.77562 1.55372 1.56566 17 H61 1s 0.62945 18 H62 1s 0.62285 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.555880 O3 7 2.000 2 1 -20.551778 O1 1 2.000 3 1 -20.542294 O2 4 2.000 4 1 -20.540447 O4 10 2.000 5 1 -20.532735 O6 16 2.000 6 1 -20.529292 O5 13 2.000 7 1 -0.977724 O4 10 1.985 8 1 -0.933855 O3 7 1.988 9 1 -0.901558 O5 13 2.000 10 1 -0.886547 O1 1 1.975 (other: 0.025) 11 1 -0.865450 O2 4 1.999 12 1 -0.863439 O6 16 2.000 13 1 -0.857950 O1 1 1.462 H11 2 0.526 14 1 -0.853081 O3 7 1.421 H32 9 0.576 15 1 -0.845472 O4 10 1.431 H41 11 0.565 16 1 -0.827775 O2 4 1.397 H21 5 0.599 17 1 -0.821836 O3 7 1.367 H31 8 0.618 18 1 -0.820345 O6 16 1.416 H61 17 0.581 19 1 -0.818876 O2 4 1.386 H22 6 0.608 20 1 -0.809405 O5 13 1.387 H51 14 0.610 21 1 -0.806947 O5 13 1.385 H52 15 0.612 22 1 -0.802524 O4 10 1.360 H42 12 0.620 23 1 -0.800920 O1 1 1.360 H12 3 0.608 H11 2 0.023 24 1 -0.799669 O6 16 1.385 H62 18 0.606 25 1 -0.699064 O1 1 1.960 H32 9 0.031 26 1 -0.682691 O2 4 1.937 H41 11 0.051 27 1 -0.672243 O6 16 1.912 H11 2 0.073 28 1 -0.649286 O3 7 1.968 H51 14 0.023 29 1 -0.587519 O5 13 1.948 H61 17 0.042 30 1 -0.570387 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 46.53 500 610 700 900 950 970 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 14 572.68 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 9001 700 2100 BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD HF INT IBBA HF INT CCSD CPU TIMES * 333962.11 0.75 27145.08 6.19 4691.66 844.98 0.79 0.69 26865.01 6.18 4190.45 REAL TIME * 334196.16 SEC DISK USED * 3.00 GB SF USED * 459.78 MB GA USED * 0.04 MB (max) 0.01 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O3 H31 H32 O4 H41 H42 MOs in active region: 1.1 4.1 7.1 8.1 14.1 15.1 17.1 22.1 28.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Embedding using integral direct mode Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.475E-05 0.619E-05 0.887E-05 0.966E-05 0.108E-04 0.117E-04 0.136E-04 0.153E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.000600000 Number of functions on active atoms =344 Number of functions on enviorment atoms =688 Mulliken net orbital population of ALL AOs = 21.96624426 Mulliken net orbital population of active AOs = 0.13232479 Mulliken net opbital population on environment AOs = 21.83391946 Functions with sufficent density 1- 20 2 5 6 9 18 84 95 127 129 130 174 177 178 179 180 181 188 189 190 255 21- 40 256 269 299 301 302 311 314 345 346 347 348 349 350 351 352 353 354 355 356 357 41- 60 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 61- 80 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 81-100 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 101-120 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 121-140 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 141-160 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 161-180 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 181-200 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 201-220 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 221-240 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 241-260 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 261-280 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 281-300 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 301-320 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 321-340 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 341-360 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 361-380 678 679 680 681 682 683 684 685 686 687 688 690 693 694 695 696 769 771 772 780 381-399 783 815 818 827 830 865 866 868 877 878 943 944 956 987 989 990 999 1002 1003 Keeping basis centres : 1 [O] 2 [H] 3 [H] 4 [O] 5 [H] 6 [H] 7 [O] 8 [H] 9 [H] 10 [O] 11 [H] 12 [H] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 2 5 6 7 8 9 16 17 18 84 95 96 97 127 129 130 174 177 178 179 21- 40 180 181 188 189 190 255 256 267 268 269 299 301 302 310 311 312 313 314 315 345 41- 60 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 61- 80 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 81-100 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 101-120 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 121-140 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 141-160 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 161-180 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 181-200 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 201-220 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 221-240 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 241-260 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 261-280 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 281-300 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 301-320 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 321-340 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 341-360 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 361-380 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 381-400 686 687 688 690 693 694 695 696 697 769 771 772 780 781 782 783 784 785 815 818 401-420 826 827 828 829 830 831 865 866 867 868 869 876 877 878 943 944 955 956 957 987 421-428 989 990 998 999 1000 1001 1002 1003 Number of functions is being trimmed from1032 to 428 Trimmed basis set is: Basis set: RE-BASIS Basis size: 428 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 61420.000000 -0.000020 0.000000 1 s 9199.000000 -0.000159 0.000000 1 s 2091.000000 -0.000829 0.000000 1 s 590.900000 -0.003508 0.000000 1 s 192.300000 -0.012156 0.000000 1 s 69.320000 -0.036261 0.000000 1 s 26.970000 -0.082992 0.000000 1 s 11.100000 -0.152090 0.000000 1 s 4.682000 -0.115331 0.000000 1 s 1.428000 0.288979 0.000000 1 s 0.554700 0.586128 0.000000 1 s 0.206700 0.277624 1.000000 1 s 0.069590 1.000000 1 p 63.420000 0.006044 0.000000 1 p 14.660000 0.041799 0.000000 1 p 4.459000 0.161143 0.000000 1 p 1.531000 0.356731 0.000000 1 p 0.530200 0.448309 0.000000 1 p 0.175000 0.244940 1.000000 2 s 82.640000 0.000000 2 s 12.410000 0.000000 2 s 2.824000 0.000000 2 s 0.797700 0.000000 2 s 0.258100 0.000000 2 s 0.089890 1.000000 2 p 0.084800 1.000000 3 s 82.640000 0.002006 0.000000 0.000000 3 s 12.410000 0.015343 0.000000 0.000000 3 s 2.824000 0.075579 0.000000 0.000000 3 s 0.797700 0.256875 0.000000 0.000000 3 s 0.258100 0.497368 1.000000 0.000000 3 s 0.089890 0.296133 0.000000 1.000000 4 s 61420.000000 -0.000020 0.000000 4 s 9199.000000 -0.000159 0.000000 4 s 2091.000000 -0.000829 0.000000 4 s 590.900000 -0.003508 0.000000 4 s 192.300000 -0.012156 0.000000 4 s 69.320000 -0.036261 0.000000 4 s 26.970000 -0.082992 0.000000 4 s 11.100000 -0.152090 0.000000 4 s 4.682000 -0.115331 0.000000 4 s 1.428000 0.288979 0.000000 4 s 0.554700 0.586128 0.000000 4 s 0.206700 0.277624 1.000000 4 s 0.069590 1.000000 4 p 63.420000 0.006044 0.000000 4 p 14.660000 0.041799 0.000000 4 p 4.459000 0.161143 0.000000 4 p 1.531000 0.356731 0.000000 4 p 0.530200 0.448309 0.000000 4 p 0.175000 0.244940 1.000000 5 s 82.640000 0.000000 0.000000 5 s 12.410000 0.000000 0.000000 5 s 2.824000 0.000000 0.000000 5 s 0.797700 0.000000 0.000000 5 s 0.258100 1.000000 0.000000 5 s 0.089890 0.000000 1.000000 5 p 0.084800 1.000000 6 s 82.640000 0.002006 0.000000 0.000000 6 s 12.410000 0.015343 0.000000 0.000000 6 s 2.824000 0.075579 0.000000 0.000000 6 s 0.797700 0.256875 0.000000 0.000000 6 s 0.258100 0.497368 1.000000 0.000000 6 s 0.089890 0.296133 0.000000 1.000000 6 p 0.292000 1.000000 6 p 0.084800 1.000000 7 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 7 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 7 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 7 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 7 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 7 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 7 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 7 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 7 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 7 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 7 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 7 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 7 s 0.069590 1.000000 7 p 63.420000 0.006044 0.000000 0.000000 0.000000 7 p 14.660000 0.041799 0.000000 0.000000 0.000000 7 p 4.459000 0.161143 0.000000 0.000000 0.000000 7 p 1.531000 0.356731 1.000000 0.000000 0.000000 7 p 0.530200 0.448309 0.000000 1.000000 0.000000 7 p 0.175000 0.244940 0.000000 0.000000 1.000000 7 p 0.053480 1.000000 7 d 3.775000 0.577350 7 d 1.300000 0.577350 7 d 0.444000 0.577350 7 d 0.154000 0.577350 7 f 2.666000 0.258199 7 f 0.859000 0.258199 7 f 0.324000 0.258199 7 g 1.846000 0.097590 7 g 0.714000 0.097590 8 s 82.640000 0.002006 0.000000 0.000000 0.000000 8 s 12.410000 0.015343 0.000000 0.000000 0.000000 8 s 2.824000 0.075579 0.000000 0.000000 0.000000 8 s 0.797700 0.256875 1.000000 0.000000 0.000000 8 s 0.258100 0.497368 0.000000 1.000000 0.000000 8 s 0.089890 0.296133 0.000000 0.000000 1.000000 8 s 0.023630 1.000000 8 p 2.292000 1.000000 8 p 0.838000 1.000000 8 p 0.292000 1.000000 8 p 0.084800 1.000000 8 d 2.062000 0.577350 8 d 0.662000 0.577350 8 d 0.190000 0.577350 8 f 1.397000 0.258199 8 f 0.360000 0.258199 9 s 82.640000 0.002006 0.000000 0.000000 0.000000 9 s 12.410000 0.015343 0.000000 0.000000 0.000000 9 s 2.824000 0.075579 0.000000 0.000000 0.000000 9 s 0.797700 0.256875 1.000000 0.000000 0.000000 9 s 0.258100 0.497368 0.000000 1.000000 0.000000 9 s 0.089890 0.296133 0.000000 0.000000 1.000000 9 s 0.023630 1.000000 9 p 2.292000 1.000000 9 p 0.838000 1.000000 9 p 0.292000 1.000000 9 p 0.084800 1.000000 9 d 2.062000 0.577350 9 d 0.662000 0.577350 9 d 0.190000 0.577350 9 f 1.397000 0.258199 9 f 0.360000 0.258199 10 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 10 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 10 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 10 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 10 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 10 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 10 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 10 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 10 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 10 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 10 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 10 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 10 s 0.069590 1.000000 10 p 63.420000 0.006044 0.000000 0.000000 0.000000 10 p 14.660000 0.041799 0.000000 0.000000 0.000000 10 p 4.459000 0.161143 0.000000 0.000000 0.000000 10 p 1.531000 0.356731 1.000000 0.000000 0.000000 10 p 0.530200 0.448309 0.000000 1.000000 0.000000 10 p 0.175000 0.244940 0.000000 0.000000 1.000000 10 p 0.053480 1.000000 10 d 3.775000 0.577350 10 d 1.300000 0.577350 10 d 0.444000 0.577350 10 d 0.154000 0.577350 10 f 2.666000 0.258199 10 f 0.859000 0.258199 10 f 0.324000 0.258199 10 g 1.846000 0.097590 10 g 0.714000 0.097590 11 s 82.640000 0.002006 0.000000 0.000000 0.000000 11 s 12.410000 0.015343 0.000000 0.000000 0.000000 11 s 2.824000 0.075579 0.000000 0.000000 0.000000 11 s 0.797700 0.256875 1.000000 0.000000 0.000000 11 s 0.258100 0.497368 0.000000 1.000000 0.000000 11 s 0.089890 0.296133 0.000000 0.000000 1.000000 11 s 0.023630 1.000000 11 p 2.292000 1.000000 11 p 0.838000 1.000000 11 p 0.292000 1.000000 11 p 0.084800 1.000000 11 d 2.062000 0.577350 11 d 0.662000 0.577350 11 d 0.190000 0.577350 11 f 1.397000 0.258199 11 f 0.360000 0.258199 12 s 82.640000 0.002006 0.000000 0.000000 0.000000 12 s 12.410000 0.015343 0.000000 0.000000 0.000000 12 s 2.824000 0.075579 0.000000 0.000000 0.000000 12 s 0.797700 0.256875 1.000000 0.000000 0.000000 12 s 0.258100 0.497368 0.000000 1.000000 0.000000 12 s 0.089890 0.296133 0.000000 0.000000 1.000000 12 s 0.023630 1.000000 12 p 2.292000 1.000000 12 p 0.838000 1.000000 12 p 0.292000 1.000000 12 p 0.084800 1.000000 12 d 2.062000 0.577350 12 d 0.662000 0.577350 12 d 0.190000 0.577350 12 f 1.397000 0.258199 12 f 0.360000 0.258199 13 s 61420.000000 -0.000020 0.000000 13 s 9199.000000 -0.000159 0.000000 13 s 2091.000000 -0.000829 0.000000 13 s 590.900000 -0.003508 0.000000 13 s 192.300000 -0.012156 0.000000 13 s 69.320000 -0.036261 0.000000 13 s 26.970000 -0.082992 0.000000 13 s 11.100000 -0.152090 0.000000 13 s 4.682000 -0.115331 0.000000 13 s 1.428000 0.288979 0.000000 13 s 0.554700 0.586128 0.000000 13 s 0.206700 0.277624 1.000000 13 s 0.069590 1.000000 13 p 63.420000 0.006044 13 p 14.660000 0.041799 13 p 4.459000 0.161143 13 p 1.531000 0.356731 13 p 0.530200 0.448309 13 p 0.175000 0.244940 14 s 82.640000 0.002006 0.000000 0.000000 14 s 12.410000 0.015343 0.000000 0.000000 14 s 2.824000 0.075579 0.000000 0.000000 14 s 0.797700 0.256875 0.000000 0.000000 14 s 0.258100 0.497368 1.000000 0.000000 14 s 0.089890 0.296133 0.000000 1.000000 14 p 0.292000 1.000000 14 p 0.084800 1.000000 15 s 82.640000 0.002006 0.000000 15 s 12.410000 0.015343 0.000000 15 s 2.824000 0.075579 0.000000 15 s 0.797700 0.256875 0.000000 15 s 0.258100 0.497368 0.000000 15 s 0.089890 0.296133 1.000000 15 p 0.292000 1.000000 15 p 0.084800 1.000000 16 s 61420.000000 0.000000 16 s 9199.000000 0.000000 16 s 2091.000000 0.000000 16 s 590.900000 0.000000 16 s 192.300000 0.000000 16 s 69.320000 0.000000 16 s 26.970000 0.000000 16 s 11.100000 0.000000 16 s 4.682000 0.000000 16 s 1.428000 0.000000 16 s 0.554700 0.000000 16 s 0.206700 1.000000 16 s 0.069590 1.000000 16 p 63.420000 0.006044 0.000000 16 p 14.660000 0.041799 0.000000 16 p 4.459000 0.161143 0.000000 16 p 1.531000 0.356731 0.000000 16 p 0.530200 0.448309 0.000000 16 p 0.175000 0.244940 1.000000 17 s 82.640000 0.000000 0.000000 17 s 12.410000 0.000000 0.000000 17 s 2.824000 0.000000 0.000000 17 s 0.797700 0.000000 0.000000 17 s 0.258100 1.000000 0.000000 17 s 0.089890 0.000000 1.000000 17 p 0.084800 1.000000 18 s 82.640000 0.002006 0.000000 0.000000 18 s 12.410000 0.015343 0.000000 0.000000 18 s 2.824000 0.075579 0.000000 0.000000 18 s 0.797700 0.256875 0.000000 0.000000 18 s 0.258100 0.497368 1.000000 0.000000 18 s 0.089890 0.296133 0.000000 1.000000 18 p 0.292000 1.000000 18 p 0.084800 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 1032 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 1 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 1 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 1 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 1 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 1 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 1 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 1 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 1 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 1 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 1 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 1 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 1 s 0.069590 1.000000 1 p 63.420000 0.006044 0.000000 0.000000 0.000000 1 p 14.660000 0.041799 0.000000 0.000000 0.000000 1 p 4.459000 0.161143 0.000000 0.000000 0.000000 1 p 1.531000 0.356731 1.000000 0.000000 0.000000 1 p 0.530200 0.448309 0.000000 1.000000 0.000000 1 p 0.175000 0.244940 0.000000 0.000000 1.000000 1 p 0.053480 1.000000 1 d 3.775000 0.577350 1 d 1.300000 0.577350 1 d 0.444000 0.577350 1 d 0.154000 0.577350 1 f 2.666000 0.258199 1 f 0.859000 0.258199 1 f 0.324000 0.258199 1 g 1.846000 0.097590 1 g 0.714000 0.097590 2 s 82.640000 0.002006 0.000000 0.000000 0.000000 2 s 12.410000 0.015343 0.000000 0.000000 0.000000 2 s 2.824000 0.075579 0.000000 0.000000 0.000000 2 s 0.797700 0.256875 1.000000 0.000000 0.000000 2 s 0.258100 0.497368 0.000000 1.000000 0.000000 2 s 0.089890 0.296133 0.000000 0.000000 1.000000 2 s 0.023630 1.000000 2 p 2.292000 1.000000 2 p 0.838000 1.000000 2 p 0.292000 1.000000 2 p 0.084800 1.000000 2 d 2.062000 0.577350 2 d 0.662000 0.577350 2 d 0.190000 0.577350 2 f 1.397000 0.258199 2 f 0.360000 0.258199 3 s 82.640000 0.002006 0.000000 0.000000 0.000000 3 s 12.410000 0.015343 0.000000 0.000000 0.000000 3 s 2.824000 0.075579 0.000000 0.000000 0.000000 3 s 0.797700 0.256875 1.000000 0.000000 0.000000 3 s 0.258100 0.497368 0.000000 1.000000 0.000000 3 s 0.089890 0.296133 0.000000 0.000000 1.000000 3 s 0.023630 1.000000 3 p 2.292000 1.000000 3 p 0.838000 1.000000 3 p 0.292000 1.000000 3 p 0.084800 1.000000 3 d 2.062000 0.577350 3 d 0.662000 0.577350 3 d 0.190000 0.577350 3 f 1.397000 0.258199 3 f 0.360000 0.258199 4 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 4 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 4 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 4 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 4 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 4 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 4 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 4 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 4 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 4 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 4 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 4 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 4 s 0.069590 1.000000 4 p 63.420000 0.006044 0.000000 0.000000 0.000000 4 p 14.660000 0.041799 0.000000 0.000000 0.000000 4 p 4.459000 0.161143 0.000000 0.000000 0.000000 4 p 1.531000 0.356731 1.000000 0.000000 0.000000 4 p 0.530200 0.448309 0.000000 1.000000 0.000000 4 p 0.175000 0.244940 0.000000 0.000000 1.000000 4 p 0.053480 1.000000 4 d 3.775000 0.577350 4 d 1.300000 0.577350 4 d 0.444000 0.577350 4 d 0.154000 0.577350 4 f 2.666000 0.258199 4 f 0.859000 0.258199 4 f 0.324000 0.258199 4 g 1.846000 0.097590 4 g 0.714000 0.097590 5 s 82.640000 0.002006 0.000000 0.000000 0.000000 5 s 12.410000 0.015343 0.000000 0.000000 0.000000 5 s 2.824000 0.075579 0.000000 0.000000 0.000000 5 s 0.797700 0.256875 1.000000 0.000000 0.000000 5 s 0.258100 0.497368 0.000000 1.000000 0.000000 5 s 0.089890 0.296133 0.000000 0.000000 1.000000 5 s 0.023630 1.000000 5 p 2.292000 1.000000 5 p 0.838000 1.000000 5 p 0.292000 1.000000 5 p 0.084800 1.000000 5 d 2.062000 0.577350 5 d 0.662000 0.577350 5 d 0.190000 0.577350 5 f 1.397000 0.258199 5 f 0.360000 0.258199 6 s 82.640000 0.002006 0.000000 0.000000 0.000000 6 s 12.410000 0.015343 0.000000 0.000000 0.000000 6 s 2.824000 0.075579 0.000000 0.000000 0.000000 6 s 0.797700 0.256875 1.000000 0.000000 0.000000 6 s 0.258100 0.497368 0.000000 1.000000 0.000000 6 s 0.089890 0.296133 0.000000 0.000000 1.000000 6 s 0.023630 1.000000 6 p 2.292000 1.000000 6 p 0.838000 1.000000 6 p 0.292000 1.000000 6 p 0.084800 1.000000 6 d 2.062000 0.577350 6 d 0.662000 0.577350 6 d 0.190000 0.577350 6 f 1.397000 0.258199 6 f 0.360000 0.258199 7 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 7 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 7 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 7 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 7 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 7 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 7 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 7 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 7 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 7 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 7 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 7 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 7 s 0.069590 1.000000 7 p 63.420000 0.006044 0.000000 0.000000 0.000000 7 p 14.660000 0.041799 0.000000 0.000000 0.000000 7 p 4.459000 0.161143 0.000000 0.000000 0.000000 7 p 1.531000 0.356731 1.000000 0.000000 0.000000 7 p 0.530200 0.448309 0.000000 1.000000 0.000000 7 p 0.175000 0.244940 0.000000 0.000000 1.000000 7 p 0.053480 1.000000 7 d 3.775000 0.577350 7 d 1.300000 0.577350 7 d 0.444000 0.577350 7 d 0.154000 0.577350 7 f 2.666000 0.258199 7 f 0.859000 0.258199 7 f 0.324000 0.258199 7 g 1.846000 0.097590 7 g 0.714000 0.097590 8 s 82.640000 0.002006 0.000000 0.000000 0.000000 8 s 12.410000 0.015343 0.000000 0.000000 0.000000 8 s 2.824000 0.075579 0.000000 0.000000 0.000000 8 s 0.797700 0.256875 1.000000 0.000000 0.000000 8 s 0.258100 0.497368 0.000000 1.000000 0.000000 8 s 0.089890 0.296133 0.000000 0.000000 1.000000 8 s 0.023630 1.000000 8 p 2.292000 1.000000 8 p 0.838000 1.000000 8 p 0.292000 1.000000 8 p 0.084800 1.000000 8 d 2.062000 0.577350 8 d 0.662000 0.577350 8 d 0.190000 0.577350 8 f 1.397000 0.258199 8 f 0.360000 0.258199 9 s 82.640000 0.002006 0.000000 0.000000 0.000000 9 s 12.410000 0.015343 0.000000 0.000000 0.000000 9 s 2.824000 0.075579 0.000000 0.000000 0.000000 9 s 0.797700 0.256875 1.000000 0.000000 0.000000 9 s 0.258100 0.497368 0.000000 1.000000 0.000000 9 s 0.089890 0.296133 0.000000 0.000000 1.000000 9 s 0.023630 1.000000 9 p 2.292000 1.000000 9 p 0.838000 1.000000 9 p 0.292000 1.000000 9 p 0.084800 1.000000 9 d 2.062000 0.577350 9 d 0.662000 0.577350 9 d 0.190000 0.577350 9 f 1.397000 0.258199 9 f 0.360000 0.258199 10 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 10 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 10 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 10 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 10 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 10 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 10 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 10 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 10 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 10 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 10 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 10 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 10 s 0.069590 1.000000 10 p 63.420000 0.006044 0.000000 0.000000 0.000000 10 p 14.660000 0.041799 0.000000 0.000000 0.000000 10 p 4.459000 0.161143 0.000000 0.000000 0.000000 10 p 1.531000 0.356731 1.000000 0.000000 0.000000 10 p 0.530200 0.448309 0.000000 1.000000 0.000000 10 p 0.175000 0.244940 0.000000 0.000000 1.000000 10 p 0.053480 1.000000 10 d 3.775000 0.577350 10 d 1.300000 0.577350 10 d 0.444000 0.577350 10 d 0.154000 0.577350 10 f 2.666000 0.258199 10 f 0.859000 0.258199 10 f 0.324000 0.258199 10 g 1.846000 0.097590 10 g 0.714000 0.097590 11 s 82.640000 0.002006 0.000000 0.000000 0.000000 11 s 12.410000 0.015343 0.000000 0.000000 0.000000 11 s 2.824000 0.075579 0.000000 0.000000 0.000000 11 s 0.797700 0.256875 1.000000 0.000000 0.000000 11 s 0.258100 0.497368 0.000000 1.000000 0.000000 11 s 0.089890 0.296133 0.000000 0.000000 1.000000 11 s 0.023630 1.000000 11 p 2.292000 1.000000 11 p 0.838000 1.000000 11 p 0.292000 1.000000 11 p 0.084800 1.000000 11 d 2.062000 0.577350 11 d 0.662000 0.577350 11 d 0.190000 0.577350 11 f 1.397000 0.258199 11 f 0.360000 0.258199 12 s 82.640000 0.002006 0.000000 0.000000 0.000000 12 s 12.410000 0.015343 0.000000 0.000000 0.000000 12 s 2.824000 0.075579 0.000000 0.000000 0.000000 12 s 0.797700 0.256875 1.000000 0.000000 0.000000 12 s 0.258100 0.497368 0.000000 1.000000 0.000000 12 s 0.089890 0.296133 0.000000 0.000000 1.000000 12 s 0.023630 1.000000 12 p 2.292000 1.000000 12 p 0.838000 1.000000 12 p 0.292000 1.000000 12 p 0.084800 1.000000 12 d 2.062000 0.577350 12 d 0.662000 0.577350 12 d 0.190000 0.577350 12 f 1.397000 0.258199 12 f 0.360000 0.258199 13 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 13 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 13 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 13 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 13 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 13 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 13 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 13 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 13 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 13 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 13 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 13 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 13 s 0.069590 1.000000 13 p 63.420000 0.006044 0.000000 0.000000 0.000000 13 p 14.660000 0.041799 0.000000 0.000000 0.000000 13 p 4.459000 0.161143 0.000000 0.000000 0.000000 13 p 1.531000 0.356731 1.000000 0.000000 0.000000 13 p 0.530200 0.448309 0.000000 1.000000 0.000000 13 p 0.175000 0.244940 0.000000 0.000000 1.000000 13 p 0.053480 1.000000 13 d 3.775000 0.577350 13 d 1.300000 0.577350 13 d 0.444000 0.577350 13 d 0.154000 0.577350 13 f 2.666000 0.258199 13 f 0.859000 0.258199 13 f 0.324000 0.258199 13 g 1.846000 0.097590 13 g 0.714000 0.097590 14 s 82.640000 0.002006 0.000000 0.000000 0.000000 14 s 12.410000 0.015343 0.000000 0.000000 0.000000 14 s 2.824000 0.075579 0.000000 0.000000 0.000000 14 s 0.797700 0.256875 1.000000 0.000000 0.000000 14 s 0.258100 0.497368 0.000000 1.000000 0.000000 14 s 0.089890 0.296133 0.000000 0.000000 1.000000 14 s 0.023630 1.000000 14 p 2.292000 1.000000 14 p 0.838000 1.000000 14 p 0.292000 1.000000 14 p 0.084800 1.000000 14 d 2.062000 0.577350 14 d 0.662000 0.577350 14 d 0.190000 0.577350 14 f 1.397000 0.258199 14 f 0.360000 0.258199 15 s 82.640000 0.002006 0.000000 0.000000 0.000000 15 s 12.410000 0.015343 0.000000 0.000000 0.000000 15 s 2.824000 0.075579 0.000000 0.000000 0.000000 15 s 0.797700 0.256875 1.000000 0.000000 0.000000 15 s 0.258100 0.497368 0.000000 1.000000 0.000000 15 s 0.089890 0.296133 0.000000 0.000000 1.000000 15 s 0.023630 1.000000 15 p 2.292000 1.000000 15 p 0.838000 1.000000 15 p 0.292000 1.000000 15 p 0.084800 1.000000 15 d 2.062000 0.577350 15 d 0.662000 0.577350 15 d 0.190000 0.577350 15 f 1.397000 0.258199 15 f 0.360000 0.258199 16 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 16 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 16 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 16 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 16 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 16 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 16 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 16 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 16 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 16 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 16 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 16 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 16 s 0.069590 1.000000 16 p 63.420000 0.006044 0.000000 0.000000 0.000000 16 p 14.660000 0.041799 0.000000 0.000000 0.000000 16 p 4.459000 0.161143 0.000000 0.000000 0.000000 16 p 1.531000 0.356731 1.000000 0.000000 0.000000 16 p 0.530200 0.448309 0.000000 1.000000 0.000000 16 p 0.175000 0.244940 0.000000 0.000000 1.000000 16 p 0.053480 1.000000 16 d 3.775000 0.577350 16 d 1.300000 0.577350 16 d 0.444000 0.577350 16 d 0.154000 0.577350 16 f 2.666000 0.258199 16 f 0.859000 0.258199 16 f 0.324000 0.258199 16 g 1.846000 0.097590 16 g 0.714000 0.097590 17 s 82.640000 0.002006 0.000000 0.000000 0.000000 17 s 12.410000 0.015343 0.000000 0.000000 0.000000 17 s 2.824000 0.075579 0.000000 0.000000 0.000000 17 s 0.797700 0.256875 1.000000 0.000000 0.000000 17 s 0.258100 0.497368 0.000000 1.000000 0.000000 17 s 0.089890 0.296133 0.000000 0.000000 1.000000 17 s 0.023630 1.000000 17 p 2.292000 1.000000 17 p 0.838000 1.000000 17 p 0.292000 1.000000 17 p 0.084800 1.000000 17 d 2.062000 0.577350 17 d 0.662000 0.577350 17 d 0.190000 0.577350 17 f 1.397000 0.258199 17 f 0.360000 0.258199 18 s 82.640000 0.002006 0.000000 0.000000 0.000000 18 s 12.410000 0.015343 0.000000 0.000000 0.000000 18 s 2.824000 0.075579 0.000000 0.000000 0.000000 18 s 0.797700 0.256875 1.000000 0.000000 0.000000 18 s 0.258100 0.497368 0.000000 1.000000 0.000000 18 s 0.089890 0.296133 0.000000 0.000000 1.000000 18 s 0.023630 1.000000 18 p 2.292000 1.000000 18 p 0.838000 1.000000 18 p 0.292000 1.000000 18 p 0.084800 1.000000 18 d 2.062000 0.577350 18 d 0.662000 0.577350 18 d 0.190000 0.577350 18 f 1.397000 0.258199 18 f 0.360000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 0.00 2.872302451 -0.739837226 2.587473481 2 H11 0.00 1.114872273 -1.362093804 2.841067168 3 H12 0.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 0.00 -2.162538326 -2.356006597 -2.556372368 14 H51 0.00 -0.415921161 -1.962442786 -2.953335797 15 H52 0.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 669 NUMBER OF SYMMETRY AOS: 583 NUMBER OF CONTRACTIONS: 428 ( 428A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 30.49585626 Eigenvalues of metric 1 0.344E-04 0.447E-04 0.551E-04 0.570E-04 0.626E-04 0.787E-04 0.148E-03 0.171E-03 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -273.25790500278441 30.495856260110138 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 0.00 2.872302451 -0.739837226 2.587473481 2 H11 0.00 1.114872273 -1.362093804 2.841067168 3 H12 0.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 0.00 -2.162538326 -2.356006597 -2.556372368 14 H51 0.00 -0.415921161 -1.962442786 -2.953335797 15 H52 0.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 669 NUMBER OF SYMMETRY AOS: 583 NUMBER OF CONTRACTIONS: 428 ( 428A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 30.49585626 Eigenvalues of metric 1 0.344E-04 0.447E-04 0.551E-04 0.570E-04 0.626E-04 0.787E-04 0.148E-03 0.171E-03 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.15 500 610 700 900 950 970 1009 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 18 609.40 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 700 2100 1009 5100 9000 9001 5000 BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT 4 2 8.53 8000 8001 PROGRAMS * TOTAL INT IBBA HF INT CCSD HF INT IBBA HF INT CPU TIMES * 341631.96 0.78 0.75 27145.08 6.19 4691.66 844.98 0.79 0.69 26865.01 6.18 REAL TIME * 341873.00 SEC DISK USED * 3.00 GB SF USED * 459.78 MB GA USED * 0.04 MB (max) 0.02 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) INTEGRAL THRESHOLDS: 1.00E-11 (Initial) 1.00E-11 (Final) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-10 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -431.59680183 115.899882 0.19042 15.42007 -18.58451 0 115.9 116.0 start 2 0.000D+00 0.661D-01 -450.59261566 229.084041 1.84447 0.67863 0.92556 1 111.5 227.6 diag 3 0.289D+00 0.499D-01 -456.31372231 180.051528 1.09975 0.17167 0.85615 2 99.2 326.8 diag 4 0.260D-01 0.552D-02 -456.42957692 175.243005 1.07440 0.43163 0.47989 3 97.3 424.1 diag 5 0.264D-02 0.151D-02 -456.43444523 176.041670 1.09891 0.46972 0.46684 4 92.0 516.1 diag 6 0.599D-03 0.227D-03 -456.43464991 176.212336 1.10545 0.48203 0.45396 5 87.3 603.4 diag 7 0.135D-03 0.526D-04 -456.43466498 176.196296 1.10514 0.48599 0.45089 6 81.2 684.6 diag 8 0.333D-04 0.217D-04 -456.43466729 176.192069 1.10560 0.48589 0.45017 7 76.9 761.5 orth 9 0.132D-04 0.659D-05 -456.43466758 176.191697 1.10560 0.48636 0.44970 8 71.5 832.9 diag 10 0.488D-05 0.123D-05 -456.43466760 176.191838 1.10564 0.48636 0.44967 9 65.7 898.6 diag 11 0.118D-05 0.197D-06 -456.43466760 176.191877 1.10564 0.48636 0.44966 0 53.8 952.4 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.434667597859 Nuclear energy -273.25790500 One-electron energy -271.27270089 Two-electron energy 88.09593838 Projector correction -0.8626E-07 Virial quotient -3.00338298 !RHF STATE 1.1 Dipole moment 1.10564453 0.48636359 0.44966433 Dipole moment /Debye 2.81008401 1.23613197 1.14285788 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.576877 -20.558913 -1.364423 -1.346775 -0.731135 -0.712954 -0.607705 -0.592778 -0.533158 -0.515693 11.1 12.1 0.026367 0.034406 HOMO 10.1 -0.515693 = -14.0327eV LUMO 11.1 0.026367 = 0.7175eV LUMO-HOMO 0.542061 = 14.7502eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.15 500 610 700 900 950 970 1009 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 19 613.18 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 700 2100 1009 5100 9000 9001 5000 2101 BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD HF INT IBBA HF CPU TIMES * 342584.65 952.68 0.78 0.75 27145.08 6.19 4691.66 844.98 0.79 0.69 26865.01 REAL TIME * 342826.04 SEC DISK USED * 3.00 GB SF USED * 459.78 MB GA USED * 0.04 MB (max) 0.02 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(9) = -456.43466760 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Integral-direct implementation by R. Lindh, M. Schuetz, and H.-J. Werner, 1997 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 418 ( 418 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 3344 Number of doubly external CSFs: 5592840 Total number of CSFs: 5596185 Length of J-op integral file: 0.00 MB Length of K-op integral file: 12.61 MB Length of 3-ext integral record: 0.00 MB Integral thresholds in DTRAF: 1.0D-10 (AO) 1.0D-10 (SO) 1.0D-11 (PROD) Paging enabled Number of operators formed in this pass: 36 Memory needed by dtraf: 9.20 MW Disk space for bucket sort: 29.75 MW D2EXT transformation finished. Total time: 286.12 sec (Integrals: 0.00 sec, Transformation: 285.67 sec, Sort: 0.44 sec) Reference energy: -456.43466751 MP2 singlet pair energy: -0.36736683 MP2 triplet pair energy: -0.20055994 MP2 correlation energy: -0.56792677 MP2 total energy: -457.00259428 SCS-MP2 correlation energy: -0.56563305 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -457.00030055 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12382701 -0.57181467 -457.00648217 -0.00388790 0.00671259 0.13D-02 0.18D-02 1 1 656.81 368.31 2 1.13014605 -0.57231515 -457.00698266 -0.00050049 -0.00901433 0.21D-04 0.19D-03 2 2 1323.74 519.57 3 1.13247490 -0.57243015 -457.00709766 -0.00011500 -0.00178245 0.11D-04 0.95D-05 3 3 1990.90 569.97 4 1.13318174 -0.57243293 -457.00710044 -0.00000278 -0.00035616 0.57D-06 0.90D-06 4 4 2658.43 595.30 5 1.13331241 -0.57242891 -457.00709642 0.00000402 -0.00004558 0.17D-06 0.58D-07 5 5 3325.89 610.57 6 1.13335613 -0.57242481 -457.00709231 0.00000410 -0.00001150 0.16D-07 0.41D-08 6 6 3993.43 620.73 7 1.13336376 -0.57242444 -457.00709195 0.00000036 -0.00000049 0.13D-08 0.59D-09 6 1 4661.07 628.06 8 1.13336551 -0.57242436 -457.00709186 0.00000009 0.00000028 0.17D-09 0.72D-10 6 2 5329.21 633.59 Norm of t1 vector: 0.04686648 S-energy: -0.00000024 T1 diagnostic: 0.00828490 D1 diagnostic: 0.01757866 RESULTS ======= Reference energy -456.434667505134 CCSD singlet pair energy -0.393973966270 CCSD triplet pair energy -0.178450148249 CCSD correlation energy -0.572424357726 !CCSD total energy -457.007091862859 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 288.74 0.78 289.52 290.15 CCSD iterations 5040.69 15.01 5055.70 5068.53 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 16383511 Max. memory used in ccsd: 21223071 Max. memory used in cckext: 16371248 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 96.41 500 610 700 900 950 970 1009 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 19 613.18 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 700 2100 1009 5100 9000 9001 5000 2101 BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD HF INT IBBA HF INT CCSD HF INT IBBA CPU TIMES * 347914.28 5329.63 952.68 0.78 0.75 27145.08 6.19 4691.66 844.98 0.79 0.69 REAL TIME * 348185.07 SEC DISK USED * 3.30 GB SF USED * 494.92 MB GA USED * 0.04 MB (max) 0.02 MB (current) ********************************************************************************************************************************** SETTING FINAL(9) = -457.00709186 AU SETTING CORRECT(9) = -0.00225008 AU SETTING FINAL_CORRECT(9) = -457.00934194 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 10.00000000 SETTING BASIS = AVQZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.475E-05 0.619E-05 0.887E-05 0.966E-05 0.108E-04 0.117E-04 0.136E-04 0.153E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 46.53 500 610 700 900 950 970 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 14 607.97 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 9001 700 BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD HF INT IBBA HF INT CCSD HF INT CPU TIMES * 347920.50 6.20 5329.63 952.68 0.78 0.75 27145.08 6.19 4691.66 844.98 0.79 REAL TIME * 348191.52 SEC DISK USED * 3.30 GB SF USED * 494.92 MB GA USED * 0.04 MB (max) 0.02 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) INTEGRAL THRESHOLDS: 1.00E-12 (Initial) 1.00E-12 (Final) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-11 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -456.26960701 963.640366 1.42380 0.51861 0.18065 0 3773.8 3834.1 start 2 0.000D+00 0.266D-02 -456.39798718 946.565625 0.93418 0.30139 0.13843 1 3630.0 7464.1 diag 3 0.208D-02 0.146D-02 -456.43570139 953.874660 1.03112 0.35353 0.14505 2 3420.8 10884.8 diag 4 0.706D-03 0.179D-03 -456.43682957 953.294844 1.01975 0.34962 0.14257 3 3251.4 14136.2 diag 5 0.124D-03 0.397D-04 -456.43690996 953.345039 1.01732 0.34895 0.14331 4 3030.3 17166.5 diag 6 0.296D-04 0.109D-04 -456.43691664 953.338796 1.01633 0.34859 0.14264 5 2800.7 19967.2 diag 7 0.943D-05 0.516D-05 -456.43691757 953.339051 1.01651 0.34869 0.14301 6 2543.9 22511.1 diag 8 0.340D-05 0.122D-05 -456.43691768 953.340123 1.01643 0.34864 0.14298 7 2382.0 24893.1 diag 9 0.138D-05 0.237D-06 -456.43691768 953.339757 1.01641 0.34864 0.14299 0 1975.4 26868.5 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.436917679085 Nuclear energy 305.04693910 One-electron energy -1238.15373529 Two-electron energy 476.66987851 Virial quotient -1.00098665 !RHF STATE 1.1 Dipole moment 1.01641237 0.34864324 0.14298929 Dipole moment /Debye 2.58329334 0.88610470 0.36341872 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.577132 -20.571894 -20.561784 -20.561031 -20.550144 -20.541407 -1.375259 -1.360367 -1.356836 -1.347647 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337075 -1.326036 -0.748537 -0.732073 -0.726224 -0.711283 -0.702008 -0.697775 -0.628858 -0.621656 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598625 -0.587756 -0.578722 -0.553170 -0.524487 -0.522790 -0.512061 -0.508648 -0.500327 -0.485379 31.1 32.1 0.019792 0.031041 HOMO 30.1 -0.485379 = -13.2078eV LUMO 31.1 0.019792 = 0.5386eV LUMO-HOMO 0.505171 = 13.7464eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 46.53 500 610 700 900 950 970 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 15 629.85 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 9001 700 2100 BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD HF INT IBBA HF INT CCSD HF CPU TIMES * 374792.65 26872.14 6.20 5329.63 952.68 0.78 0.75 27145.08 6.19 4691.66 844.98 REAL TIME * 375068.96 SEC DISK USED * 3.30 GB SF USED * 494.92 MB GA USED * 0.04 MB (max) 0.02 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(10) = -456.43691768 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841661 0.997801 1 O1 - 2 H11 0.734041 0.805314 1 O1 - 9 H32 0.061853 0.053025 1 O1 - 16 O6 0.046208 0.016680 1 O1 - 5 H21 0.040733 0.034596 1 O1 - 7 O3 0.024321 0.008999 2 H11 - 1 O1 0.734041 0.805314 2 H11 - 16 O6 0.122259 0.103199 3 H12 - 1 O1 0.841661 0.997801 4 O2 - 6 H22 0.831273 0.963266 4 O2 - 5 H21 0.815261 0.930640 4 O2 - 11 H41 0.088497 0.073430 4 O2 - 10 O4 0.035394 0.012888 5 H21 - 4 O2 0.815261 0.930640 5 H21 - 1 O1 0.040733 0.034596 6 H22 - 4 O2 0.831273 0.963266 6 H22 - 7 O3 0.021466 0.018421 7 O3 - 8 H31 0.847918 0.998259 7 O3 - 9 H32 0.791645 0.895841 7 O3 - 14 H51 0.044800 0.036958 7 O3 - 1 O1 0.024321 0.008999 7 O3 - 6 H22 0.021466 0.018421 8 H31 - 7 O3 0.847918 0.998259 9 H32 - 7 O3 0.791645 0.895841 9 H32 - 1 O1 0.061853 0.053025 10 O4 - 12 H42 0.849913 0.997875 10 O4 - 11 H41 0.772361 0.856341 10 O4 - 4 O2 0.035394 0.012888 10 O4 - 15 H52 0.032642 0.027339 10 O4 - 18 H62 0.025551 0.021953 11 H41 - 10 O4 0.772361 0.856341 11 H41 - 4 O2 0.088497 0.073430 12 H42 - 10 O4 0.849913 0.997875 13 O5 - 15 H52 0.829089 0.944197 13 O5 - 14 H51 0.820682 0.924701 13 O5 - 17 H61 0.070404 0.057727 13 O5 - 16 O6 0.029124 0.010547 14 H51 - 13 O5 0.820682 0.924701 14 H51 - 7 O3 0.044800 0.036958 15 H52 - 13 O5 0.829089 0.944197 15 H52 - 10 O4 0.032642 0.027339 16 O6 - 18 H62 0.826855 0.956163 16 O6 - 17 H61 0.788237 0.884946 16 O6 - 2 H11 0.122259 0.103199 16 O6 - 1 O1 0.046208 0.016680 16 O6 - 13 O5 0.029124 0.010547 17 H61 - 16 O6 0.788237 0.884946 17 H61 - 13 O5 0.070404 0.057727 18 H62 - 16 O6 0.826855 0.956163 18 H62 - 10 O4 0.025551 0.021953 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767696 2 H11 0.861464 3 H12 0.852320 4 O2 1.801489 5 H21 0.861723 6 H22 0.857996 7 O3 1.760973 8 H31 0.855702 9 H32 0.859251 10 O4 1.741683 11 H41 0.865444 12 H42 0.858382 13 O5 1.786467 14 H51 0.870256 15 H52 0.866265 16 O6 1.827717 17 H61 0.862690 18 H62 0.857756 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83477 4.93587 8.77065 -0.77065 2 H11 0.62780 0.62780 0.37220 3 H12 0.61571 0.61571 0.38429 4 O2 3.83358 4.89493 8.72851 -0.72851 5 H21 0.62814 0.62814 0.37186 6 H22 0.62317 0.62317 0.37683 7 O3 3.83765 4.91478 8.75243 -0.75243 8 H31 0.62013 0.62013 0.37987 9 H32 0.62484 0.62484 0.37516 10 O4 3.83682 4.92918 8.76600 -0.76600 11 H41 0.63318 0.63318 0.36682 12 H42 0.62368 0.62368 0.37632 13 O5 3.83364 4.89813 8.73177 -0.73177 14 H51 0.63980 0.63980 0.36020 15 H52 0.63430 0.63430 0.36570 16 O6 3.83260 4.89501 8.72761 -0.72761 17 H61 0.62945 0.62945 0.37055 18 H62 0.62285 0.62285 0.37715 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83481 1 O1 2p 1.44105 1.86892 1.62590 2 H11 1s 0.62780 3 H12 1s 0.61571 4 O2 1s 1.99998 4 O2 2s 1.83360 4 O2 2p 1.79740 1.75853 1.33900 5 H21 1s 0.62814 6 H22 1s 0.62317 7 O3 1s 1.99998 7 O3 2s 1.83767 7 O3 2p 1.65531 1.85865 1.40082 8 H31 1s 0.62013 9 H32 1s 0.62484 10 O4 1s 1.99998 10 O4 2s 1.83684 10 O4 2p 1.36921 1.58391 1.97607 11 H41 1s 0.63318 12 H42 1s 0.62368 13 O5 1s 1.99999 13 O5 2s 1.83365 13 O5 2p 1.42105 1.55542 1.92166 14 H51 1s 0.63980 15 H52 1s 0.63430 16 O6 1s 1.99998 16 O6 2s 1.83262 16 O6 2p 1.77562 1.55372 1.56566 17 H61 1s 0.62945 18 H62 1s 0.62285 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.555880 O3 7 2.000 2 1 -20.551778 O1 1 2.000 3 1 -20.542294 O2 4 2.000 4 1 -20.540447 O4 10 2.000 5 1 -20.532735 O6 16 2.000 6 1 -20.529292 O5 13 2.000 7 1 -0.977724 O4 10 1.985 8 1 -0.933855 O3 7 1.988 9 1 -0.901558 O5 13 2.000 10 1 -0.886547 O1 1 1.975 (other: 0.025) 11 1 -0.865450 O2 4 1.999 12 1 -0.863439 O6 16 2.000 13 1 -0.857950 O1 1 1.462 H11 2 0.526 14 1 -0.853081 O3 7 1.421 H32 9 0.576 15 1 -0.845472 O4 10 1.431 H41 11 0.565 16 1 -0.827775 O2 4 1.397 H21 5 0.599 17 1 -0.821836 O3 7 1.367 H31 8 0.618 18 1 -0.820345 O6 16 1.416 H61 17 0.581 19 1 -0.818876 O2 4 1.386 H22 6 0.608 20 1 -0.809405 O5 13 1.387 H51 14 0.610 21 1 -0.806947 O5 13 1.385 H52 15 0.612 22 1 -0.802524 O4 10 1.360 H42 12 0.620 23 1 -0.800920 O1 1 1.360 H12 3 0.608 H11 2 0.023 24 1 -0.799669 O6 16 1.385 H62 18 0.606 25 1 -0.699064 O1 1 1.960 H32 9 0.031 26 1 -0.682691 O2 4 1.937 H41 11 0.051 27 1 -0.672243 O6 16 1.912 H11 2 0.073 28 1 -0.649286 O3 7 1.968 H51 14 0.023 29 1 -0.587519 O5 13 1.948 H61 17 0.042 30 1 -0.570387 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 46.53 500 610 700 900 950 970 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 15 638.39 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 9001 700 2100 BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD HF INT IBBA HF INT CCSD CPU TIMES * 374793.37 0.72 26872.14 6.20 5329.63 952.68 0.78 0.75 27145.08 6.19 4691.66 REAL TIME * 375069.77 SEC DISK USED * 3.30 GB SF USED * 494.92 MB GA USED * 0.04 MB (max) 0.02 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O3 H31 H32 O4 H41 H42 MOs in active region: 1.1 4.1 7.1 8.1 14.1 15.1 17.1 22.1 28.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Embedding using integral direct mode Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.475E-05 0.619E-05 0.887E-05 0.966E-05 0.108E-04 0.117E-04 0.136E-04 0.153E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.000400000 Number of functions on active atoms =344 Number of functions on enviorment atoms =688 Mulliken net orbital population of ALL AOs = 21.96624425 Mulliken net orbital population of active AOs = 0.13232479 Mulliken net opbital population on environment AOs = 21.83391946 Functions with sufficent density 1- 20 2 5 6 9 16 18 84 95 127 129 130 174 177 178 179 180 181 188 189 190 21- 40 255 256 268 269 299 301 302 311 313 314 315 345 346 347 348 349 350 351 352 353 41- 60 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 61- 80 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 81-100 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 101-120 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 121-140 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 141-160 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 161-180 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 181-200 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 201-220 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 221-240 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 241-260 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 261-280 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 281-300 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 301-320 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 321-340 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 341-360 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 361-380 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 690 693 694 695 696 381-400 705 769 771 772 780 783 815 818 827 829 830 831 862 865 866 867 868 877 878 943 401-410 944 956 987 989 990 999 1000 1001 1002 1003 Keeping basis centres : 1 [O] 2 [H] 3 [H] 4 [O] 5 [H] 6 [H] 7 [O] 8 [H] 9 [H] 10 [O] 11 [H] 12 [H] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 2 5 6 7 8 9 16 17 18 84 95 96 97 127 129 130 174 177 178 179 21- 40 180 181 188 189 190 255 256 267 268 269 299 301 302 310 311 312 313 314 315 345 41- 60 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 61- 80 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 81-100 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 101-120 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 121-140 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 141-160 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 161-180 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 181-200 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 201-220 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 221-240 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 241-260 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 261-280 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 281-300 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 301-320 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 321-340 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 341-360 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 361-380 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 381-400 686 687 688 690 693 694 695 696 697 704 705 706 769 771 772 780 781 782 783 784 401-420 785 815 818 826 827 828 829 830 831 862 865 866 867 868 869 876 877 878 943 944 421-432 955 956 957 987 989 990 998 999 1000 1001 1002 1003 Number of functions is being trimmed from1032 to 432 Trimmed basis set is: Basis set: RE-BASIS Basis size: 432 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 61420.000000 -0.000020 0.000000 1 s 9199.000000 -0.000159 0.000000 1 s 2091.000000 -0.000829 0.000000 1 s 590.900000 -0.003508 0.000000 1 s 192.300000 -0.012156 0.000000 1 s 69.320000 -0.036261 0.000000 1 s 26.970000 -0.082992 0.000000 1 s 11.100000 -0.152090 0.000000 1 s 4.682000 -0.115331 0.000000 1 s 1.428000 0.288979 0.000000 1 s 0.554700 0.586128 0.000000 1 s 0.206700 0.277624 1.000000 1 s 0.069590 1.000000 1 p 63.420000 0.006044 0.000000 1 p 14.660000 0.041799 0.000000 1 p 4.459000 0.161143 0.000000 1 p 1.531000 0.356731 0.000000 1 p 0.530200 0.448309 0.000000 1 p 0.175000 0.244940 1.000000 2 s 82.640000 0.000000 2 s 12.410000 0.000000 2 s 2.824000 0.000000 2 s 0.797700 0.000000 2 s 0.258100 0.000000 2 s 0.089890 1.000000 2 p 0.084800 1.000000 3 s 82.640000 0.002006 0.000000 0.000000 3 s 12.410000 0.015343 0.000000 0.000000 3 s 2.824000 0.075579 0.000000 0.000000 3 s 0.797700 0.256875 0.000000 0.000000 3 s 0.258100 0.497368 1.000000 0.000000 3 s 0.089890 0.296133 0.000000 1.000000 4 s 61420.000000 -0.000020 0.000000 4 s 9199.000000 -0.000159 0.000000 4 s 2091.000000 -0.000829 0.000000 4 s 590.900000 -0.003508 0.000000 4 s 192.300000 -0.012156 0.000000 4 s 69.320000 -0.036261 0.000000 4 s 26.970000 -0.082992 0.000000 4 s 11.100000 -0.152090 0.000000 4 s 4.682000 -0.115331 0.000000 4 s 1.428000 0.288979 0.000000 4 s 0.554700 0.586128 0.000000 4 s 0.206700 0.277624 1.000000 4 s 0.069590 1.000000 4 p 63.420000 0.006044 0.000000 4 p 14.660000 0.041799 0.000000 4 p 4.459000 0.161143 0.000000 4 p 1.531000 0.356731 0.000000 4 p 0.530200 0.448309 0.000000 4 p 0.175000 0.244940 1.000000 5 s 82.640000 0.000000 0.000000 5 s 12.410000 0.000000 0.000000 5 s 2.824000 0.000000 0.000000 5 s 0.797700 0.000000 0.000000 5 s 0.258100 1.000000 0.000000 5 s 0.089890 0.000000 1.000000 5 p 0.084800 1.000000 6 s 82.640000 0.002006 0.000000 0.000000 6 s 12.410000 0.015343 0.000000 0.000000 6 s 2.824000 0.075579 0.000000 0.000000 6 s 0.797700 0.256875 0.000000 0.000000 6 s 0.258100 0.497368 1.000000 0.000000 6 s 0.089890 0.296133 0.000000 1.000000 6 p 0.292000 1.000000 6 p 0.084800 1.000000 7 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 7 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 7 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 7 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 7 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 7 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 7 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 7 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 7 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 7 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 7 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 7 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 7 s 0.069590 1.000000 7 p 63.420000 0.006044 0.000000 0.000000 0.000000 7 p 14.660000 0.041799 0.000000 0.000000 0.000000 7 p 4.459000 0.161143 0.000000 0.000000 0.000000 7 p 1.531000 0.356731 1.000000 0.000000 0.000000 7 p 0.530200 0.448309 0.000000 1.000000 0.000000 7 p 0.175000 0.244940 0.000000 0.000000 1.000000 7 p 0.053480 1.000000 7 d 3.775000 0.577350 7 d 1.300000 0.577350 7 d 0.444000 0.577350 7 d 0.154000 0.577350 7 f 2.666000 0.258199 7 f 0.859000 0.258199 7 f 0.324000 0.258199 7 g 1.846000 0.097590 7 g 0.714000 0.097590 8 s 82.640000 0.002006 0.000000 0.000000 0.000000 8 s 12.410000 0.015343 0.000000 0.000000 0.000000 8 s 2.824000 0.075579 0.000000 0.000000 0.000000 8 s 0.797700 0.256875 1.000000 0.000000 0.000000 8 s 0.258100 0.497368 0.000000 1.000000 0.000000 8 s 0.089890 0.296133 0.000000 0.000000 1.000000 8 s 0.023630 1.000000 8 p 2.292000 1.000000 8 p 0.838000 1.000000 8 p 0.292000 1.000000 8 p 0.084800 1.000000 8 d 2.062000 0.577350 8 d 0.662000 0.577350 8 d 0.190000 0.577350 8 f 1.397000 0.258199 8 f 0.360000 0.258199 9 s 82.640000 0.002006 0.000000 0.000000 0.000000 9 s 12.410000 0.015343 0.000000 0.000000 0.000000 9 s 2.824000 0.075579 0.000000 0.000000 0.000000 9 s 0.797700 0.256875 1.000000 0.000000 0.000000 9 s 0.258100 0.497368 0.000000 1.000000 0.000000 9 s 0.089890 0.296133 0.000000 0.000000 1.000000 9 s 0.023630 1.000000 9 p 2.292000 1.000000 9 p 0.838000 1.000000 9 p 0.292000 1.000000 9 p 0.084800 1.000000 9 d 2.062000 0.577350 9 d 0.662000 0.577350 9 d 0.190000 0.577350 9 f 1.397000 0.258199 9 f 0.360000 0.258199 10 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 10 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 10 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 10 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 10 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 10 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 10 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 10 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 10 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 10 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 10 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 10 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 10 s 0.069590 1.000000 10 p 63.420000 0.006044 0.000000 0.000000 0.000000 10 p 14.660000 0.041799 0.000000 0.000000 0.000000 10 p 4.459000 0.161143 0.000000 0.000000 0.000000 10 p 1.531000 0.356731 1.000000 0.000000 0.000000 10 p 0.530200 0.448309 0.000000 1.000000 0.000000 10 p 0.175000 0.244940 0.000000 0.000000 1.000000 10 p 0.053480 1.000000 10 d 3.775000 0.577350 10 d 1.300000 0.577350 10 d 0.444000 0.577350 10 d 0.154000 0.577350 10 f 2.666000 0.258199 10 f 0.859000 0.258199 10 f 0.324000 0.258199 10 g 1.846000 0.097590 10 g 0.714000 0.097590 11 s 82.640000 0.002006 0.000000 0.000000 0.000000 11 s 12.410000 0.015343 0.000000 0.000000 0.000000 11 s 2.824000 0.075579 0.000000 0.000000 0.000000 11 s 0.797700 0.256875 1.000000 0.000000 0.000000 11 s 0.258100 0.497368 0.000000 1.000000 0.000000 11 s 0.089890 0.296133 0.000000 0.000000 1.000000 11 s 0.023630 1.000000 11 p 2.292000 1.000000 11 p 0.838000 1.000000 11 p 0.292000 1.000000 11 p 0.084800 1.000000 11 d 2.062000 0.577350 11 d 0.662000 0.577350 11 d 0.190000 0.577350 11 f 1.397000 0.258199 11 f 0.360000 0.258199 12 s 82.640000 0.002006 0.000000 0.000000 0.000000 12 s 12.410000 0.015343 0.000000 0.000000 0.000000 12 s 2.824000 0.075579 0.000000 0.000000 0.000000 12 s 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1.000000 14 s 82.640000 0.002006 0.000000 0.000000 14 s 12.410000 0.015343 0.000000 0.000000 14 s 2.824000 0.075579 0.000000 0.000000 14 s 0.797700 0.256875 0.000000 0.000000 14 s 0.258100 0.497368 1.000000 0.000000 14 s 0.089890 0.296133 0.000000 1.000000 14 p 0.292000 1.000000 14 p 0.084800 1.000000 15 s 82.640000 0.002006 0.000000 15 s 12.410000 0.015343 0.000000 15 s 2.824000 0.075579 0.000000 15 s 0.797700 0.256875 0.000000 15 s 0.258100 0.497368 0.000000 15 s 0.089890 0.296133 1.000000 15 p 0.292000 1.000000 15 p 0.084800 1.000000 16 s 61420.000000 -0.000020 0.000000 16 s 9199.000000 -0.000159 0.000000 16 s 2091.000000 -0.000829 0.000000 16 s 590.900000 -0.003508 0.000000 16 s 192.300000 -0.012156 0.000000 16 s 69.320000 -0.036261 0.000000 16 s 26.970000 -0.082992 0.000000 16 s 11.100000 -0.152090 0.000000 16 s 4.682000 -0.115331 0.000000 16 s 1.428000 0.288979 0.000000 16 s 0.554700 0.586128 0.000000 16 s 0.206700 0.277624 1.000000 16 s 0.069590 1.000000 16 p 63.420000 0.006044 0.000000 16 p 14.660000 0.041799 0.000000 16 p 4.459000 0.161143 0.000000 16 p 1.531000 0.356731 0.000000 16 p 0.530200 0.448309 0.000000 16 p 0.175000 0.244940 1.000000 17 s 82.640000 0.000000 0.000000 17 s 12.410000 0.000000 0.000000 17 s 2.824000 0.000000 0.000000 17 s 0.797700 0.000000 0.000000 17 s 0.258100 1.000000 0.000000 17 s 0.089890 0.000000 1.000000 17 p 0.084800 1.000000 18 s 82.640000 0.002006 0.000000 0.000000 18 s 12.410000 0.015343 0.000000 0.000000 18 s 2.824000 0.075579 0.000000 0.000000 18 s 0.797700 0.256875 0.000000 0.000000 18 s 0.258100 0.497368 1.000000 0.000000 18 s 0.089890 0.296133 0.000000 1.000000 18 p 0.292000 1.000000 18 p 0.084800 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 1032 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 1 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 1 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 1 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 1 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 1 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 1 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 1 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 1 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 1 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 1 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 1 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 1 s 0.069590 1.000000 1 p 63.420000 0.006044 0.000000 0.000000 0.000000 1 p 14.660000 0.041799 0.000000 0.000000 0.000000 1 p 4.459000 0.161143 0.000000 0.000000 0.000000 1 p 1.531000 0.356731 1.000000 0.000000 0.000000 1 p 0.530200 0.448309 0.000000 1.000000 0.000000 1 p 0.175000 0.244940 0.000000 0.000000 1.000000 1 p 0.053480 1.000000 1 d 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0.000000 0.000000 0.000000 4 p 14.660000 0.041799 0.000000 0.000000 0.000000 4 p 4.459000 0.161143 0.000000 0.000000 0.000000 4 p 1.531000 0.356731 1.000000 0.000000 0.000000 4 p 0.530200 0.448309 0.000000 1.000000 0.000000 4 p 0.175000 0.244940 0.000000 0.000000 1.000000 4 p 0.053480 1.000000 4 d 3.775000 0.577350 4 d 1.300000 0.577350 4 d 0.444000 0.577350 4 d 0.154000 0.577350 4 f 2.666000 0.258199 4 f 0.859000 0.258199 4 f 0.324000 0.258199 4 g 1.846000 0.097590 4 g 0.714000 0.097590 5 s 82.640000 0.002006 0.000000 0.000000 0.000000 5 s 12.410000 0.015343 0.000000 0.000000 0.000000 5 s 2.824000 0.075579 0.000000 0.000000 0.000000 5 s 0.797700 0.256875 1.000000 0.000000 0.000000 5 s 0.258100 0.497368 0.000000 1.000000 0.000000 5 s 0.089890 0.296133 0.000000 0.000000 1.000000 5 s 0.023630 1.000000 5 p 2.292000 1.000000 5 p 0.838000 1.000000 5 p 0.292000 1.000000 5 p 0.084800 1.000000 5 d 2.062000 0.577350 5 d 0.662000 0.577350 5 d 0.190000 0.577350 5 f 1.397000 0.258199 5 f 0.360000 0.258199 6 s 82.640000 0.002006 0.000000 0.000000 0.000000 6 s 12.410000 0.015343 0.000000 0.000000 0.000000 6 s 2.824000 0.075579 0.000000 0.000000 0.000000 6 s 0.797700 0.256875 1.000000 0.000000 0.000000 6 s 0.258100 0.497368 0.000000 1.000000 0.000000 6 s 0.089890 0.296133 0.000000 0.000000 1.000000 6 s 0.023630 1.000000 6 p 2.292000 1.000000 6 p 0.838000 1.000000 6 p 0.292000 1.000000 6 p 0.084800 1.000000 6 d 2.062000 0.577350 6 d 0.662000 0.577350 6 d 0.190000 0.577350 6 f 1.397000 0.258199 6 f 0.360000 0.258199 7 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 7 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 7 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 7 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 7 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 7 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 7 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 7 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 7 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 7 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 7 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 7 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 7 s 0.069590 1.000000 7 p 63.420000 0.006044 0.000000 0.000000 0.000000 7 p 14.660000 0.041799 0.000000 0.000000 0.000000 7 p 4.459000 0.161143 0.000000 0.000000 0.000000 7 p 1.531000 0.356731 1.000000 0.000000 0.000000 7 p 0.530200 0.448309 0.000000 1.000000 0.000000 7 p 0.175000 0.244940 0.000000 0.000000 1.000000 7 p 0.053480 1.000000 7 d 3.775000 0.577350 7 d 1.300000 0.577350 7 d 0.444000 0.577350 7 d 0.154000 0.577350 7 f 2.666000 0.258199 7 f 0.859000 0.258199 7 f 0.324000 0.258199 7 g 1.846000 0.097590 7 g 0.714000 0.097590 8 s 82.640000 0.002006 0.000000 0.000000 0.000000 8 s 12.410000 0.015343 0.000000 0.000000 0.000000 8 s 2.824000 0.075579 0.000000 0.000000 0.000000 8 s 0.797700 0.256875 1.000000 0.000000 0.000000 8 s 0.258100 0.497368 0.000000 1.000000 0.000000 8 s 0.089890 0.296133 0.000000 0.000000 1.000000 8 s 0.023630 1.000000 8 p 2.292000 1.000000 8 p 0.838000 1.000000 8 p 0.292000 1.000000 8 p 0.084800 1.000000 8 d 2.062000 0.577350 8 d 0.662000 0.577350 8 d 0.190000 0.577350 8 f 1.397000 0.258199 8 f 0.360000 0.258199 9 s 82.640000 0.002006 0.000000 0.000000 0.000000 9 s 12.410000 0.015343 0.000000 0.000000 0.000000 9 s 2.824000 0.075579 0.000000 0.000000 0.000000 9 s 0.797700 0.256875 1.000000 0.000000 0.000000 9 s 0.258100 0.497368 0.000000 1.000000 0.000000 9 s 0.089890 0.296133 0.000000 0.000000 1.000000 9 s 0.023630 1.000000 9 p 2.292000 1.000000 9 p 0.838000 1.000000 9 p 0.292000 1.000000 9 p 0.084800 1.000000 9 d 2.062000 0.577350 9 d 0.662000 0.577350 9 d 0.190000 0.577350 9 f 1.397000 0.258199 9 f 0.360000 0.258199 10 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 10 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 10 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 10 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 10 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 10 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 10 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 10 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 10 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 10 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 10 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 10 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 10 s 0.069590 1.000000 10 p 63.420000 0.006044 0.000000 0.000000 0.000000 10 p 14.660000 0.041799 0.000000 0.000000 0.000000 10 p 4.459000 0.161143 0.000000 0.000000 0.000000 10 p 1.531000 0.356731 1.000000 0.000000 0.000000 10 p 0.530200 0.448309 0.000000 1.000000 0.000000 10 p 0.175000 0.244940 0.000000 0.000000 1.000000 10 p 0.053480 1.000000 10 d 3.775000 0.577350 10 d 1.300000 0.577350 10 d 0.444000 0.577350 10 d 0.154000 0.577350 10 f 2.666000 0.258199 10 f 0.859000 0.258199 10 f 0.324000 0.258199 10 g 1.846000 0.097590 10 g 0.714000 0.097590 11 s 82.640000 0.002006 0.000000 0.000000 0.000000 11 s 12.410000 0.015343 0.000000 0.000000 0.000000 11 s 2.824000 0.075579 0.000000 0.000000 0.000000 11 s 0.797700 0.256875 1.000000 0.000000 0.000000 11 s 0.258100 0.497368 0.000000 1.000000 0.000000 11 s 0.089890 0.296133 0.000000 0.000000 1.000000 11 s 0.023630 1.000000 11 p 2.292000 1.000000 11 p 0.838000 1.000000 11 p 0.292000 1.000000 11 p 0.084800 1.000000 11 d 2.062000 0.577350 11 d 0.662000 0.577350 11 d 0.190000 0.577350 11 f 1.397000 0.258199 11 f 0.360000 0.258199 12 s 82.640000 0.002006 0.000000 0.000000 0.000000 12 s 12.410000 0.015343 0.000000 0.000000 0.000000 12 s 2.824000 0.075579 0.000000 0.000000 0.000000 12 s 0.797700 0.256875 1.000000 0.000000 0.000000 12 s 0.258100 0.497368 0.000000 1.000000 0.000000 12 s 0.089890 0.296133 0.000000 0.000000 1.000000 12 s 0.023630 1.000000 12 p 2.292000 1.000000 12 p 0.838000 1.000000 12 p 0.292000 1.000000 12 p 0.084800 1.000000 12 d 2.062000 0.577350 12 d 0.662000 0.577350 12 d 0.190000 0.577350 12 f 1.397000 0.258199 12 f 0.360000 0.258199 13 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 13 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 13 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 13 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 13 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 13 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 13 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 13 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 13 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 13 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 13 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 13 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 13 s 0.069590 1.000000 13 p 63.420000 0.006044 0.000000 0.000000 0.000000 13 p 14.660000 0.041799 0.000000 0.000000 0.000000 13 p 4.459000 0.161143 0.000000 0.000000 0.000000 13 p 1.531000 0.356731 1.000000 0.000000 0.000000 13 p 0.530200 0.448309 0.000000 1.000000 0.000000 13 p 0.175000 0.244940 0.000000 0.000000 1.000000 13 p 0.053480 1.000000 13 d 3.775000 0.577350 13 d 1.300000 0.577350 13 d 0.444000 0.577350 13 d 0.154000 0.577350 13 f 2.666000 0.258199 13 f 0.859000 0.258199 13 f 0.324000 0.258199 13 g 1.846000 0.097590 13 g 0.714000 0.097590 14 s 82.640000 0.002006 0.000000 0.000000 0.000000 14 s 12.410000 0.015343 0.000000 0.000000 0.000000 14 s 2.824000 0.075579 0.000000 0.000000 0.000000 14 s 0.797700 0.256875 1.000000 0.000000 0.000000 14 s 0.258100 0.497368 0.000000 1.000000 0.000000 14 s 0.089890 0.296133 0.000000 0.000000 1.000000 14 s 0.023630 1.000000 14 p 2.292000 1.000000 14 p 0.838000 1.000000 14 p 0.292000 1.000000 14 p 0.084800 1.000000 14 d 2.062000 0.577350 14 d 0.662000 0.577350 14 d 0.190000 0.577350 14 f 1.397000 0.258199 14 f 0.360000 0.258199 15 s 82.640000 0.002006 0.000000 0.000000 0.000000 15 s 12.410000 0.015343 0.000000 0.000000 0.000000 15 s 2.824000 0.075579 0.000000 0.000000 0.000000 15 s 0.797700 0.256875 1.000000 0.000000 0.000000 15 s 0.258100 0.497368 0.000000 1.000000 0.000000 15 s 0.089890 0.296133 0.000000 0.000000 1.000000 15 s 0.023630 1.000000 15 p 2.292000 1.000000 15 p 0.838000 1.000000 15 p 0.292000 1.000000 15 p 0.084800 1.000000 15 d 2.062000 0.577350 15 d 0.662000 0.577350 15 d 0.190000 0.577350 15 f 1.397000 0.258199 15 f 0.360000 0.258199 16 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 16 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 16 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 16 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 16 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 16 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 16 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 16 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 16 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 16 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 16 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 16 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 16 s 0.069590 1.000000 16 p 63.420000 0.006044 0.000000 0.000000 0.000000 16 p 14.660000 0.041799 0.000000 0.000000 0.000000 16 p 4.459000 0.161143 0.000000 0.000000 0.000000 16 p 1.531000 0.356731 1.000000 0.000000 0.000000 16 p 0.530200 0.448309 0.000000 1.000000 0.000000 16 p 0.175000 0.244940 0.000000 0.000000 1.000000 16 p 0.053480 1.000000 16 d 3.775000 0.577350 16 d 1.300000 0.577350 16 d 0.444000 0.577350 16 d 0.154000 0.577350 16 f 2.666000 0.258199 16 f 0.859000 0.258199 16 f 0.324000 0.258199 16 g 1.846000 0.097590 16 g 0.714000 0.097590 17 s 82.640000 0.002006 0.000000 0.000000 0.000000 17 s 12.410000 0.015343 0.000000 0.000000 0.000000 17 s 2.824000 0.075579 0.000000 0.000000 0.000000 17 s 0.797700 0.256875 1.000000 0.000000 0.000000 17 s 0.258100 0.497368 0.000000 1.000000 0.000000 17 s 0.089890 0.296133 0.000000 0.000000 1.000000 17 s 0.023630 1.000000 17 p 2.292000 1.000000 17 p 0.838000 1.000000 17 p 0.292000 1.000000 17 p 0.084800 1.000000 17 d 2.062000 0.577350 17 d 0.662000 0.577350 17 d 0.190000 0.577350 17 f 1.397000 0.258199 17 f 0.360000 0.258199 18 s 82.640000 0.002006 0.000000 0.000000 0.000000 18 s 12.410000 0.015343 0.000000 0.000000 0.000000 18 s 2.824000 0.075579 0.000000 0.000000 0.000000 18 s 0.797700 0.256875 1.000000 0.000000 0.000000 18 s 0.258100 0.497368 0.000000 1.000000 0.000000 18 s 0.089890 0.296133 0.000000 0.000000 1.000000 18 s 0.023630 1.000000 18 p 2.292000 1.000000 18 p 0.838000 1.000000 18 p 0.292000 1.000000 18 p 0.084800 1.000000 18 d 2.062000 0.577350 18 d 0.662000 0.577350 18 d 0.190000 0.577350 18 f 1.397000 0.258199 18 f 0.360000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 0.00 2.872302451 -0.739837226 2.587473481 2 H11 0.00 1.114872273 -1.362093804 2.841067168 3 H12 0.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 0.00 -2.162538326 -2.356006597 -2.556372368 14 H51 0.00 -0.415921161 -1.962442786 -2.953335797 15 H52 0.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 669 NUMBER OF SYMMETRY AOS: 583 NUMBER OF CONTRACTIONS: 432 ( 432A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 30.49585626 Eigenvalues of metric 1 0.342E-04 0.444E-04 0.545E-04 0.565E-04 0.609E-04 0.762E-04 0.147E-03 0.171E-03 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -273.25790500276901 30.495856260110138 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 0.00 2.872302451 -0.739837226 2.587473481 2 H11 0.00 1.114872273 -1.362093804 2.841067168 3 H12 0.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 0.00 -2.162538326 -2.356006597 -2.556372368 14 H51 0.00 -0.415921161 -1.962442786 -2.953335797 15 H52 0.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 669 NUMBER OF SYMMETRY AOS: 583 NUMBER OF CONTRACTIONS: 432 ( 432A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 30.49585626 Eigenvalues of metric 1 0.342E-04 0.444E-04 0.545E-04 0.565E-04 0.609E-04 0.762E-04 0.147E-03 0.171E-03 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.28 500 610 700 900 950 970 1010 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 19 675.23 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 700 2100 1010 5100 9000 9001 5000 BASIS BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT 4 2 8.53 8000 8001 PROGRAMS * TOTAL INT IBBA HF INT CCSD HF INT IBBA HF INT CPU TIMES * 382384.11 0.81 0.72 26872.14 6.20 5329.63 952.68 0.78 0.75 27145.08 6.19 REAL TIME * 382661.72 SEC DISK USED * 3.30 GB SF USED * 494.92 MB GA USED * 0.04 MB (max) 0.02 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) INTEGRAL THRESHOLDS: 1.00E-11 (Initial) 1.00E-11 (Final) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-10 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -428.93984051 114.680816 -0.26865 16.69892 -22.02066 0 120.4 120.6 start 2 0.000D+00 0.657D-01 -450.08202275 231.358030 1.90803 0.65455 0.97891 1 116.1 236.7 diag 3 0.315D+00 0.519D-01 -456.25155744 182.248693 1.21604 0.13707 0.93079 2 102.6 339.3 diag 4 0.267D-01 0.658D-02 -456.42981748 175.117313 1.07689 0.42793 0.47903 3 100.7 440.0 diag 5 0.301D-02 0.169D-02 -456.43600532 175.998523 1.10001 0.47849 0.45698 4 95.2 535.2 diag 6 0.662D-03 0.252D-03 -456.43624939 176.184149 1.10228 0.49789 0.44047 5 89.9 625.1 diag 7 0.138D-03 0.466D-04 -456.43626400 176.163395 1.10167 0.50153 0.43733 6 83.3 708.4 diag 8 0.291D-04 0.128D-04 -456.43626542 176.160441 1.10149 0.50269 0.43604 7 78.0 786.4 orth 9 0.108D-04 0.274D-05 -456.43626548 176.160553 1.10146 0.50291 0.43592 8 68.7 855.1 diag 10 0.208D-05 0.127D-05 -456.43626546 176.160803 1.10151 0.50285 0.43594 0 62.9 918.0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.436265462596 Nuclear energy -273.25790500 One-electron energy -271.25876236 Two-electron energy 88.08040145 Projector correction 0.4510E-06 Virial quotient -3.00352531 !RHF STATE 1.1 Dipole moment 1.10151164 0.50285015 0.43594170 Dipole moment /Debye 2.79957996 1.27803388 1.10798070 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.576814 -20.561573 -1.364380 -1.348430 -0.731093 -0.714543 -0.607675 -0.594162 -0.533118 -0.517191 11.1 12.1 0.025725 0.033756 HOMO 10.1 -0.517191 = -14.0735eV LUMO 11.1 0.025725 = 0.7000eV LUMO-HOMO 0.542916 = 14.7735eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.28 500 610 700 900 950 970 1010 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 20 679.08 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 700 2100 1010 5100 9000 9001 5000 2101 BASIS BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD HF INT IBBA HF CPU TIMES * 383302.36 918.25 0.81 0.72 26872.14 6.20 5329.63 952.68 0.78 0.75 27145.08 REAL TIME * 383580.18 SEC DISK USED * 3.30 GB SF USED * 494.92 MB GA USED * 0.04 MB (max) 0.02 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(10) = -456.43626546 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Integral-direct implementation by R. Lindh, M. Schuetz, and H.-J. Werner, 1997 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 422 ( 422 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 3376 Number of doubly external CSFs: 5700376 Total number of CSFs: 5703753 Length of J-op integral file: 0.00 MB Length of K-op integral file: 12.84 MB Length of 3-ext integral record: 0.00 MB Integral thresholds in DTRAF: 1.0D-10 (AO) 1.0D-10 (SO) 1.0D-11 (PROD) Paging enabled Number of operators formed in this pass: 36 Memory needed by dtraf: 9.27 MW Disk space for bucket sort: 30.30 MW D2EXT transformation finished. Total time: 294.23 sec (Integrals: 0.00 sec, Transformation: 293.78 sec, Sort: 0.44 sec) Reference energy: -456.43626592 MP2 singlet pair energy: -0.36752954 MP2 triplet pair energy: -0.20071224 MP2 correlation energy: -0.56824178 MP2 total energy: -457.00450770 SCS-MP2 correlation energy: -0.56592306 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -457.00218898 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12398134 -0.57202017 -457.00828610 -0.00377840 0.00685096 0.13D-02 0.18D-02 1 1 679.46 382.82 2 1.13032132 -0.57251325 -457.00877917 -0.00049307 -0.00903112 0.21D-04 0.20D-03 2 2 1362.04 535.09 3 1.13265886 -0.57262884 -457.00889476 -0.00011559 -0.00178590 0.11D-04 0.96D-05 3 3 2050.19 588.44 4 1.13336952 -0.57263144 -457.00889736 -0.00000260 -0.00035749 0.57D-06 0.90D-06 4 4 2738.84 614.47 5 1.13350083 -0.57262740 -457.00889332 0.00000404 -0.00004578 0.17D-06 0.59D-07 5 5 3427.65 630.04 6 1.13354469 -0.57262327 -457.00888919 0.00000413 -0.00001154 0.16D-07 0.41D-08 6 6 4115.95 640.55 7 1.13355229 -0.57262291 -457.00888883 0.00000036 -0.00000049 0.13D-08 0.59D-09 6 1 4804.69 648.14 8 1.13355402 -0.57262282 -457.00888874 0.00000009 0.00000028 0.17D-09 0.71D-10 6 2 5488.66 653.14 Norm of t1 vector: 0.04700880 S-energy: -0.00000006 T1 diagnostic: 0.00831006 D1 diagnostic: 0.01761598 RESULTS ======= Reference energy -456.436265921073 CCSD singlet pair energy -0.394110653171 CCSD triplet pair energy -0.178512111845 CCSD correlation energy -0.572622821479 !CCSD total energy -457.008888742552 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 296.93 0.84 297.77 298.35 CCSD iterations 5191.96 15.81 5207.77 5224.92 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 16695543 Max. memory used in ccsd: 21628687 Max. memory used in cckext: 16639978 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 98.08 500 610 700 900 950 970 1010 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 20 679.08 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 700 2100 1010 5100 9000 9001 5000 2101 BASIS BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD HF INT IBBA HF INT CCSD HF INT IBBA CPU TIMES * 388791.34 5488.97 918.25 0.81 0.72 26872.14 6.20 5329.63 952.68 0.78 0.75 REAL TIME * 389103.81 SEC DISK USED * 3.53 GB SF USED * 504.27 MB GA USED * 0.04 MB (max) 0.02 MB (current) ********************************************************************************************************************************** SETTING FINAL(10) = -457.00888874 AU SETTING CORRECT(10) = -0.00065222 AU SETTING FINAL_CORRECT(10) = -457.00954096 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 11.00000000 SETTING BASIS = AVQZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.475E-05 0.619E-05 0.887E-05 0.966E-05 0.108E-04 0.117E-04 0.136E-04 0.153E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 46.53 500 610 700 900 950 970 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 15 673.77 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 9001 700 BASIS BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD HF INT IBBA HF INT CCSD HF INT CPU TIMES * 388797.54 6.18 5488.97 918.25 0.81 0.72 26872.14 6.20 5329.63 952.68 0.78 REAL TIME * 389110.40 SEC DISK USED * 3.53 GB SF USED * 504.27 MB GA USED * 0.04 MB (max) 0.02 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) INTEGRAL THRESHOLDS: 1.00E-12 (Initial) 1.00E-12 (Final) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-11 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -456.26960701 963.640366 1.42380 0.51861 0.18065 0 3773.8 3834.1 start 2 0.000D+00 0.266D-02 -456.39798718 946.565625 0.93418 0.30139 0.13843 1 3629.6 7463.7 diag 3 0.208D-02 0.146D-02 -456.43570139 953.874660 1.03112 0.35353 0.14505 2 3429.2 10893.0 diag 4 0.706D-03 0.179D-03 -456.43682957 953.294844 1.01975 0.34962 0.14257 3 3256.6 14149.6 diag 5 0.124D-03 0.397D-04 -456.43690996 953.345039 1.01732 0.34895 0.14331 4 3031.4 17181.0 diag 6 0.296D-04 0.109D-04 -456.43691664 953.338796 1.01633 0.34859 0.14264 5 2805.7 19986.7 diag 7 0.943D-05 0.516D-05 -456.43691757 953.339051 1.01651 0.34869 0.14301 6 2555.3 22542.0 diag 8 0.340D-05 0.122D-05 -456.43691768 953.340123 1.01643 0.34864 0.14298 7 2383.9 24925.9 diag 9 0.138D-05 0.237D-06 -456.43691768 953.339757 1.01641 0.34864 0.14299 0 1975.4 26901.3 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.436917679093 Nuclear energy 305.04693910 One-electron energy -1238.15373529 Two-electron energy 476.66987851 Virial quotient -1.00098665 !RHF STATE 1.1 Dipole moment 1.01641237 0.34864324 0.14298929 Dipole moment /Debye 2.58329334 0.88610470 0.36341872 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.577132 -20.571894 -20.561784 -20.561031 -20.550144 -20.541407 -1.375259 -1.360367 -1.356836 -1.347647 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337075 -1.326036 -0.748537 -0.732073 -0.726224 -0.711283 -0.702008 -0.697775 -0.628858 -0.621656 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598625 -0.587756 -0.578722 -0.553170 -0.524487 -0.522790 -0.512061 -0.508648 -0.500327 -0.485379 31.1 32.1 0.019792 0.031041 HOMO 30.1 -0.485379 = -13.2078eV LUMO 31.1 0.019792 = 0.5386eV LUMO-HOMO 0.505171 = 13.7464eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 46.53 500 610 700 900 950 970 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 16 695.65 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 9001 700 2100 BASIS BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD HF INT IBBA HF INT CCSD HF CPU TIMES * 415702.54 26905.00 6.18 5488.97 918.25 0.81 0.72 26872.14 6.20 5329.63 952.68 REAL TIME * 416019.85 SEC DISK USED * 3.53 GB SF USED * 504.27 MB GA USED * 0.04 MB (max) 0.02 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(11) = -456.43691768 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841661 0.997801 1 O1 - 2 H11 0.734041 0.805314 1 O1 - 9 H32 0.061853 0.053025 1 O1 - 16 O6 0.046208 0.016680 1 O1 - 5 H21 0.040733 0.034596 1 O1 - 7 O3 0.024321 0.008999 2 H11 - 1 O1 0.734041 0.805314 2 H11 - 16 O6 0.122259 0.103199 3 H12 - 1 O1 0.841661 0.997801 4 O2 - 6 H22 0.831273 0.963266 4 O2 - 5 H21 0.815261 0.930640 4 O2 - 11 H41 0.088497 0.073430 4 O2 - 10 O4 0.035394 0.012888 5 H21 - 4 O2 0.815261 0.930640 5 H21 - 1 O1 0.040733 0.034596 6 H22 - 4 O2 0.831273 0.963266 6 H22 - 7 O3 0.021466 0.018421 7 O3 - 8 H31 0.847918 0.998259 7 O3 - 9 H32 0.791645 0.895841 7 O3 - 14 H51 0.044800 0.036958 7 O3 - 1 O1 0.024321 0.008999 7 O3 - 6 H22 0.021466 0.018421 8 H31 - 7 O3 0.847918 0.998259 9 H32 - 7 O3 0.791645 0.895841 9 H32 - 1 O1 0.061853 0.053025 10 O4 - 12 H42 0.849913 0.997875 10 O4 - 11 H41 0.772361 0.856341 10 O4 - 4 O2 0.035394 0.012888 10 O4 - 15 H52 0.032642 0.027339 10 O4 - 18 H62 0.025551 0.021953 11 H41 - 10 O4 0.772361 0.856341 11 H41 - 4 O2 0.088497 0.073430 12 H42 - 10 O4 0.849913 0.997875 13 O5 - 15 H52 0.829089 0.944197 13 O5 - 14 H51 0.820682 0.924701 13 O5 - 17 H61 0.070404 0.057727 13 O5 - 16 O6 0.029124 0.010547 14 H51 - 13 O5 0.820682 0.924701 14 H51 - 7 O3 0.044800 0.036958 15 H52 - 13 O5 0.829089 0.944197 15 H52 - 10 O4 0.032642 0.027339 16 O6 - 18 H62 0.826855 0.956163 16 O6 - 17 H61 0.788237 0.884946 16 O6 - 2 H11 0.122259 0.103199 16 O6 - 1 O1 0.046208 0.016680 16 O6 - 13 O5 0.029124 0.010547 17 H61 - 16 O6 0.788237 0.884946 17 H61 - 13 O5 0.070404 0.057727 18 H62 - 16 O6 0.826855 0.956163 18 H62 - 10 O4 0.025551 0.021953 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767696 2 H11 0.861464 3 H12 0.852320 4 O2 1.801489 5 H21 0.861723 6 H22 0.857996 7 O3 1.760973 8 H31 0.855702 9 H32 0.859251 10 O4 1.741683 11 H41 0.865444 12 H42 0.858382 13 O5 1.786467 14 H51 0.870256 15 H52 0.866265 16 O6 1.827717 17 H61 0.862690 18 H62 0.857756 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83477 4.93587 8.77065 -0.77065 2 H11 0.62780 0.62780 0.37220 3 H12 0.61571 0.61571 0.38429 4 O2 3.83358 4.89493 8.72851 -0.72851 5 H21 0.62814 0.62814 0.37186 6 H22 0.62317 0.62317 0.37683 7 O3 3.83765 4.91478 8.75243 -0.75243 8 H31 0.62013 0.62013 0.37987 9 H32 0.62484 0.62484 0.37516 10 O4 3.83682 4.92918 8.76600 -0.76600 11 H41 0.63318 0.63318 0.36682 12 H42 0.62368 0.62368 0.37632 13 O5 3.83364 4.89813 8.73177 -0.73177 14 H51 0.63980 0.63980 0.36020 15 H52 0.63430 0.63430 0.36570 16 O6 3.83260 4.89501 8.72761 -0.72761 17 H61 0.62945 0.62945 0.37055 18 H62 0.62285 0.62285 0.37715 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83481 1 O1 2p 1.44105 1.86892 1.62590 2 H11 1s 0.62780 3 H12 1s 0.61571 4 O2 1s 1.99998 4 O2 2s 1.83360 4 O2 2p 1.79740 1.75853 1.33900 5 H21 1s 0.62814 6 H22 1s 0.62317 7 O3 1s 1.99998 7 O3 2s 1.83767 7 O3 2p 1.65531 1.85865 1.40082 8 H31 1s 0.62013 9 H32 1s 0.62484 10 O4 1s 1.99998 10 O4 2s 1.83684 10 O4 2p 1.36921 1.58391 1.97607 11 H41 1s 0.63318 12 H42 1s 0.62368 13 O5 1s 1.99999 13 O5 2s 1.83365 13 O5 2p 1.42105 1.55542 1.92166 14 H51 1s 0.63980 15 H52 1s 0.63430 16 O6 1s 1.99998 16 O6 2s 1.83262 16 O6 2p 1.77562 1.55372 1.56566 17 H61 1s 0.62945 18 H62 1s 0.62285 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.555880 O3 7 2.000 2 1 -20.551778 O1 1 2.000 3 1 -20.542294 O2 4 2.000 4 1 -20.540447 O4 10 2.000 5 1 -20.532735 O6 16 2.000 6 1 -20.529292 O5 13 2.000 7 1 -0.977724 O4 10 1.985 8 1 -0.933855 O3 7 1.988 9 1 -0.901558 O5 13 2.000 10 1 -0.886547 O1 1 1.975 (other: 0.025) 11 1 -0.865450 O2 4 1.999 12 1 -0.863439 O6 16 2.000 13 1 -0.857950 O1 1 1.462 H11 2 0.526 14 1 -0.853081 O3 7 1.421 H32 9 0.576 15 1 -0.845472 O4 10 1.431 H41 11 0.565 16 1 -0.827775 O2 4 1.397 H21 5 0.599 17 1 -0.821836 O3 7 1.367 H31 8 0.618 18 1 -0.820345 O6 16 1.416 H61 17 0.581 19 1 -0.818876 O2 4 1.386 H22 6 0.608 20 1 -0.809405 O5 13 1.387 H51 14 0.610 21 1 -0.806947 O5 13 1.385 H52 15 0.612 22 1 -0.802524 O4 10 1.360 H42 12 0.620 23 1 -0.800920 O1 1 1.360 H12 3 0.608 H11 2 0.023 24 1 -0.799669 O6 16 1.385 H62 18 0.606 25 1 -0.699064 O1 1 1.960 H32 9 0.031 26 1 -0.682691 O2 4 1.937 H41 11 0.051 27 1 -0.672243 O6 16 1.912 H11 2 0.073 28 1 -0.649286 O3 7 1.968 H51 14 0.023 29 1 -0.587519 O5 13 1.948 H61 17 0.042 30 1 -0.570387 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 46.53 500 610 700 900 950 970 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 16 704.19 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 9001 700 2100 BASIS BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD HF INT IBBA HF INT CCSD CPU TIMES * 415703.26 0.72 26905.00 6.18 5488.97 918.25 0.81 0.72 26872.14 6.20 5329.63 REAL TIME * 416020.66 SEC DISK USED * 3.53 GB SF USED * 504.27 MB GA USED * 0.04 MB (max) 0.02 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O3 H31 H32 O4 H41 H42 MOs in active region: 1.1 4.1 7.1 8.1 14.1 15.1 17.1 22.1 28.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Embedding using integral direct mode Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.475E-05 0.619E-05 0.887E-05 0.966E-05 0.108E-04 0.117E-04 0.136E-04 0.153E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.000200000 Number of functions on active atoms =344 Number of functions on enviorment atoms =688 Mulliken net orbital population of ALL AOs = 21.96624425 Mulliken net orbital population of active AOs = 0.13232479 Mulliken net opbital population on environment AOs = 21.83391946 Functions with sufficent density 1- 20 2 5 6 9 16 17 18 83 84 95 127 129 130 174 177 178 179 180 181 188 21- 40 189 190 192 255 256 265 267 268 269 299 301 302 311 313 314 315 345 346 347 348 41- 60 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 61- 80 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 81-100 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 101-120 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 121-140 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 141-160 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 161-180 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 181-200 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 201-220 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 221-240 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 241-260 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 261-280 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 281-300 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 301-320 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 321-340 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 341-360 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 361-380 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 381-400 690 692 693 694 695 696 697 704 705 706 769 771 772 780 781 783 785 815 817 818 401-420 827 828 829 830 831 862 865 866 867 868 877 878 943 944 956 987 989 990 999 1000 421-423 1001 1002 1003 Keeping basis centres : 1 [O] 2 [H] 3 [H] 4 [O] 5 [H] 6 [H] 7 [O] 8 [H] 9 [H] 10 [O] 11 [H] 12 [H] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 2 5 6 7 8 9 16 17 18 83 84 95 96 97 127 129 130 174 177 178 21- 40 179 180 181 188 189 190 191 192 193 255 256 264 265 266 267 268 269 299 301 302 41- 60 310 311 312 313 314 315 345 346 347 348 349 350 351 352 353 354 355 356 357 358 61- 80 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 81-100 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 101-120 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 121-140 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 141-160 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 161-180 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 181-200 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 201-220 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 221-240 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 241-260 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 261-280 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 281-300 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 301-320 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 321-340 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 341-360 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 361-380 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 381-400 679 680 681 682 683 684 685 686 687 688 690 692 693 694 695 696 697 704 705 706 401-420 769 771 772 780 781 782 783 784 785 815 817 818 826 827 828 829 830 831 862 865 421-440 866 867 868 869 876 877 878 943 944 955 956 957 987 989 990 998 999 1000 1001 1002 441-441 1003 Number of functions is being trimmed from1032 to 441 Trimmed basis set is: Basis set: RE-BASIS Basis size: 441 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 61420.000000 -0.000020 0.000000 1 s 9199.000000 -0.000159 0.000000 1 s 2091.000000 -0.000829 0.000000 1 s 590.900000 -0.003508 0.000000 1 s 192.300000 -0.012156 0.000000 1 s 69.320000 -0.036261 0.000000 1 s 26.970000 -0.082992 0.000000 1 s 11.100000 -0.152090 0.000000 1 s 4.682000 -0.115331 0.000000 1 s 1.428000 0.288979 0.000000 1 s 0.554700 0.586128 0.000000 1 s 0.206700 0.277624 1.000000 1 s 0.069590 1.000000 1 p 63.420000 0.006044 0.000000 1 p 14.660000 0.041799 0.000000 1 p 4.459000 0.161143 0.000000 1 p 1.531000 0.356731 0.000000 1 p 0.530200 0.448309 0.000000 1 p 0.175000 0.244940 1.000000 2 s 82.640000 0.000000 0.000000 2 s 12.410000 0.000000 0.000000 2 s 2.824000 0.000000 0.000000 2 s 0.797700 0.000000 0.000000 2 s 0.258100 1.000000 0.000000 2 s 0.089890 0.000000 1.000000 2 p 0.084800 1.000000 3 s 82.640000 0.002006 0.000000 0.000000 3 s 12.410000 0.015343 0.000000 0.000000 3 s 2.824000 0.075579 0.000000 0.000000 3 s 0.797700 0.256875 0.000000 0.000000 3 s 0.258100 0.497368 1.000000 0.000000 3 s 0.089890 0.296133 0.000000 1.000000 4 s 61420.000000 -0.000020 0.000000 4 s 9199.000000 -0.000159 0.000000 4 s 2091.000000 -0.000829 0.000000 4 s 590.900000 -0.003508 0.000000 4 s 192.300000 -0.012156 0.000000 4 s 69.320000 -0.036261 0.000000 4 s 26.970000 -0.082992 0.000000 4 s 11.100000 -0.152090 0.000000 4 s 4.682000 -0.115331 0.000000 4 s 1.428000 0.288979 0.000000 4 s 0.554700 0.586128 0.000000 4 s 0.206700 0.277624 1.000000 4 s 0.069590 1.000000 4 p 63.420000 0.006044 0.000000 4 p 14.660000 0.041799 0.000000 4 p 4.459000 0.161143 0.000000 4 p 1.531000 0.356731 0.000000 4 p 0.530200 0.448309 0.000000 4 p 0.175000 0.244940 1.000000 4 p 0.053480 1.000000 5 s 82.640000 0.000000 0.000000 5 s 12.410000 0.000000 0.000000 5 s 2.824000 0.000000 0.000000 5 s 0.797700 0.000000 0.000000 5 s 0.258100 1.000000 0.000000 5 s 0.089890 0.000000 1.000000 5 p 0.292000 1.000000 5 p 0.084800 1.000000 6 s 82.640000 0.002006 0.000000 0.000000 6 s 12.410000 0.015343 0.000000 0.000000 6 s 2.824000 0.075579 0.000000 0.000000 6 s 0.797700 0.256875 0.000000 0.000000 6 s 0.258100 0.497368 1.000000 0.000000 6 s 0.089890 0.296133 0.000000 1.000000 6 p 0.292000 1.000000 6 p 0.084800 1.000000 7 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 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0.000000 0.000000 10 p 14.660000 0.041799 0.000000 0.000000 0.000000 10 p 4.459000 0.161143 0.000000 0.000000 0.000000 10 p 1.531000 0.356731 1.000000 0.000000 0.000000 10 p 0.530200 0.448309 0.000000 1.000000 0.000000 10 p 0.175000 0.244940 0.000000 0.000000 1.000000 10 p 0.053480 1.000000 10 d 3.775000 0.577350 10 d 1.300000 0.577350 10 d 0.444000 0.577350 10 d 0.154000 0.577350 10 f 2.666000 0.258199 10 f 0.859000 0.258199 10 f 0.324000 0.258199 10 g 1.846000 0.097590 10 g 0.714000 0.097590 11 s 82.640000 0.002006 0.000000 0.000000 0.000000 11 s 12.410000 0.015343 0.000000 0.000000 0.000000 11 s 2.824000 0.075579 0.000000 0.000000 0.000000 11 s 0.797700 0.256875 1.000000 0.000000 0.000000 11 s 0.258100 0.497368 0.000000 1.000000 0.000000 11 s 0.089890 0.296133 0.000000 0.000000 1.000000 11 s 0.023630 1.000000 11 p 2.292000 1.000000 11 p 0.838000 1.000000 11 p 0.292000 1.000000 11 p 0.084800 1.000000 11 d 2.062000 0.577350 11 d 0.662000 0.577350 11 d 0.190000 0.577350 11 f 1.397000 0.258199 11 f 0.360000 0.258199 12 s 82.640000 0.002006 0.000000 0.000000 0.000000 12 s 12.410000 0.015343 0.000000 0.000000 0.000000 12 s 2.824000 0.075579 0.000000 0.000000 0.000000 12 s 0.797700 0.256875 1.000000 0.000000 0.000000 12 s 0.258100 0.497368 0.000000 1.000000 0.000000 12 s 0.089890 0.296133 0.000000 0.000000 1.000000 12 s 0.023630 1.000000 12 p 2.292000 1.000000 12 p 0.838000 1.000000 12 p 0.292000 1.000000 12 p 0.084800 1.000000 12 d 2.062000 0.577350 12 d 0.662000 0.577350 12 d 0.190000 0.577350 12 f 1.397000 0.258199 12 f 0.360000 0.258199 13 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 13 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 13 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 13 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 13 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 13 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 13 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 13 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 13 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 13 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 13 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 13 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 13 s 0.069590 1.000000 13 p 63.420000 0.006044 0.000000 0.000000 0.000000 13 p 14.660000 0.041799 0.000000 0.000000 0.000000 13 p 4.459000 0.161143 0.000000 0.000000 0.000000 13 p 1.531000 0.356731 1.000000 0.000000 0.000000 13 p 0.530200 0.448309 0.000000 1.000000 0.000000 13 p 0.175000 0.244940 0.000000 0.000000 1.000000 13 p 0.053480 1.000000 13 d 3.775000 0.577350 13 d 1.300000 0.577350 13 d 0.444000 0.577350 13 d 0.154000 0.577350 13 f 2.666000 0.258199 13 f 0.859000 0.258199 13 f 0.324000 0.258199 13 g 1.846000 0.097590 13 g 0.714000 0.097590 14 s 82.640000 0.002006 0.000000 0.000000 0.000000 14 s 12.410000 0.015343 0.000000 0.000000 0.000000 14 s 2.824000 0.075579 0.000000 0.000000 0.000000 14 s 0.797700 0.256875 1.000000 0.000000 0.000000 14 s 0.258100 0.497368 0.000000 1.000000 0.000000 14 s 0.089890 0.296133 0.000000 0.000000 1.000000 14 s 0.023630 1.000000 14 p 2.292000 1.000000 14 p 0.838000 1.000000 14 p 0.292000 1.000000 14 p 0.084800 1.000000 14 d 2.062000 0.577350 14 d 0.662000 0.577350 14 d 0.190000 0.577350 14 f 1.397000 0.258199 14 f 0.360000 0.258199 15 s 82.640000 0.002006 0.000000 0.000000 0.000000 15 s 12.410000 0.015343 0.000000 0.000000 0.000000 15 s 2.824000 0.075579 0.000000 0.000000 0.000000 15 s 0.797700 0.256875 1.000000 0.000000 0.000000 15 s 0.258100 0.497368 0.000000 1.000000 0.000000 15 s 0.089890 0.296133 0.000000 0.000000 1.000000 15 s 0.023630 1.000000 15 p 2.292000 1.000000 15 p 0.838000 1.000000 15 p 0.292000 1.000000 15 p 0.084800 1.000000 15 d 2.062000 0.577350 15 d 0.662000 0.577350 15 d 0.190000 0.577350 15 f 1.397000 0.258199 15 f 0.360000 0.258199 16 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 16 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 16 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 16 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 16 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 16 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 16 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 16 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 16 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 16 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 16 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 16 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 16 s 0.069590 1.000000 16 p 63.420000 0.006044 0.000000 0.000000 0.000000 16 p 14.660000 0.041799 0.000000 0.000000 0.000000 16 p 4.459000 0.161143 0.000000 0.000000 0.000000 16 p 1.531000 0.356731 1.000000 0.000000 0.000000 16 p 0.530200 0.448309 0.000000 1.000000 0.000000 16 p 0.175000 0.244940 0.000000 0.000000 1.000000 16 p 0.053480 1.000000 16 d 3.775000 0.577350 16 d 1.300000 0.577350 16 d 0.444000 0.577350 16 d 0.154000 0.577350 16 f 2.666000 0.258199 16 f 0.859000 0.258199 16 f 0.324000 0.258199 16 g 1.846000 0.097590 16 g 0.714000 0.097590 17 s 82.640000 0.002006 0.000000 0.000000 0.000000 17 s 12.410000 0.015343 0.000000 0.000000 0.000000 17 s 2.824000 0.075579 0.000000 0.000000 0.000000 17 s 0.797700 0.256875 1.000000 0.000000 0.000000 17 s 0.258100 0.497368 0.000000 1.000000 0.000000 17 s 0.089890 0.296133 0.000000 0.000000 1.000000 17 s 0.023630 1.000000 17 p 2.292000 1.000000 17 p 0.838000 1.000000 17 p 0.292000 1.000000 17 p 0.084800 1.000000 17 d 2.062000 0.577350 17 d 0.662000 0.577350 17 d 0.190000 0.577350 17 f 1.397000 0.258199 17 f 0.360000 0.258199 18 s 82.640000 0.002006 0.000000 0.000000 0.000000 18 s 12.410000 0.015343 0.000000 0.000000 0.000000 18 s 2.824000 0.075579 0.000000 0.000000 0.000000 18 s 0.797700 0.256875 1.000000 0.000000 0.000000 18 s 0.258100 0.497368 0.000000 1.000000 0.000000 18 s 0.089890 0.296133 0.000000 0.000000 1.000000 18 s 0.023630 1.000000 18 p 2.292000 1.000000 18 p 0.838000 1.000000 18 p 0.292000 1.000000 18 p 0.084800 1.000000 18 d 2.062000 0.577350 18 d 0.662000 0.577350 18 d 0.190000 0.577350 18 f 1.397000 0.258199 18 f 0.360000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 0.00 2.872302451 -0.739837226 2.587473481 2 H11 0.00 1.114872273 -1.362093804 2.841067168 3 H12 0.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 0.00 -2.162538326 -2.356006597 -2.556372368 14 H51 0.00 -0.415921161 -1.962442786 -2.953335797 15 H52 0.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 675 NUMBER OF SYMMETRY AOS: 589 NUMBER OF CONTRACTIONS: 441 ( 441A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 30.49585626 Eigenvalues of metric 1 0.274E-04 0.390E-04 0.474E-04 0.517E-04 0.577E-04 0.620E-04 0.117E-03 0.138E-03 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -273.25790500274542 30.495856260110138 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 0.00 2.872302451 -0.739837226 2.587473481 2 H11 0.00 1.114872273 -1.362093804 2.841067168 3 H12 0.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 0.00 -2.162538326 -2.356006597 -2.556372368 14 H51 0.00 -0.415921161 -1.962442786 -2.953335797 15 H52 0.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 675 NUMBER OF SYMMETRY AOS: 589 NUMBER OF CONTRACTIONS: 441 ( 441A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 30.49585626 Eigenvalues of metric 1 0.274E-04 0.390E-04 0.474E-04 0.517E-04 0.577E-04 0.620E-04 0.117E-03 0.138E-03 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.57 500 610 700 900 950 970 1011 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 20 741.31 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 700 2100 1011 5100 9000 9001 5000 BASIS BASIS BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT 4 2 8.53 8000 8001 PROGRAMS * TOTAL INT IBBA HF INT CCSD HF INT IBBA HF INT CPU TIMES * 423304.28 0.83 0.72 26905.00 6.18 5488.97 918.25 0.81 0.72 26872.14 6.20 REAL TIME * 423622.73 SEC DISK USED * 3.53 GB SF USED * 504.27 MB GA USED * 0.04 MB (max) 0.02 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) INTEGRAL THRESHOLDS: 1.00E-11 (Initial) 1.00E-11 (Final) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-10 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -430.74098367 118.424596 -11.79654 3.20647 -31.07314 0 127.1 127.3 start 2 0.000D+00 0.623D-01 -450.74250525 228.396960 2.03911 0.90025 1.11769 1 122.8 250.1 diag 3 0.328D+00 0.483D-01 -456.29424451 181.341894 1.38668 0.54991 1.12850 2 109.5 359.6 diag 4 0.243D-01 0.567D-02 -456.43080441 175.225969 1.10866 0.50504 0.51813 3 107.0 466.6 diag 5 0.257D-02 0.150D-02 -456.43605198 176.053770 1.11123 0.50162 0.47169 4 101.4 568.0 diag 6 0.604D-03 0.221D-03 -456.43627873 176.188176 1.10380 0.50563 0.44339 5 95.9 663.9 diag 7 0.133D-03 0.679D-04 -456.43630052 176.170299 1.10284 0.50240 0.43879 6 89.1 753.0 diag 8 0.387D-04 0.285D-04 -456.43630442 176.161353 1.10160 0.50302 0.43650 7 84.6 837.6 orth 9 0.166D-04 0.628D-05 -456.43630473 176.160299 1.10143 0.50282 0.43587 8 79.5 917.1 diag 10 0.511D-05 0.115D-05 -456.43630475 176.160472 1.10144 0.50281 0.43587 9 71.3 988.5 diag 11 0.103D-05 0.164D-06 -456.43630475 176.160512 1.10144 0.50281 0.43587 0 57.4 1045.9 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.436304748710 Nuclear energy -273.25790500 One-electron energy -271.25865579 Two-electron energy 88.08025586 Projector correction 0.1844E-06 Virial quotient -3.00353287 !RHF STATE 1.1 Dipole moment 1.10144434 0.50280910 0.43586984 Dipole moment /Debye 2.79940891 1.27792956 1.10779806 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.576871 -20.561552 -1.364399 -1.348425 -0.731107 -0.714539 -0.607693 -0.594158 -0.533140 -0.517189 11.1 12.1 0.025383 0.033150 HOMO 10.1 -0.517189 = -14.0734eV LUMO 11.1 0.025383 = 0.6907eV LUMO-HOMO 0.542572 = 14.7641eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.57 500 610 700 900 950 970 1011 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 21 745.32 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 700 2100 1011 5100 9000 9001 5000 BASIS BASIS BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT 2101 RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD HF INT IBBA HF CPU TIMES * 424350.46 1046.18 0.83 0.72 26905.00 6.18 5488.97 918.25 0.81 0.72 26872.14 REAL TIME * 424669.19 SEC DISK USED * 3.53 GB SF USED * 504.27 MB GA USED * 0.04 MB (max) 0.02 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(11) = -456.43630475 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Integral-direct implementation by R. Lindh, M. Schuetz, and H.-J. Werner, 1997 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 431 ( 431 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 3448 Number of doubly external CSFs: 5946076 Total number of CSFs: 5949525 Length of J-op integral file: 0.00 MB Length of K-op integral file: 13.35 MB Length of 3-ext integral record: 0.00 MB Integral thresholds in DTRAF: 1.0D-10 (AO) 1.0D-10 (SO) 1.0D-11 (PROD) Paging enabled Number of operators formed in this pass: 36 Memory needed by dtraf: 9.32 MW Disk space for bucket sort: 31.53 MW D2EXT transformation finished. Total time: 317.71 sec (Integrals: 0.00 sec, Transformation: 317.23 sec, Sort: 0.47 sec) Reference energy: -456.43630495 MP2 singlet pair energy: -0.36754545 MP2 triplet pair energy: -0.20071519 MP2 correlation energy: -0.56826065 MP2 total energy: -457.00456559 SCS-MP2 correlation energy: -0.56594400 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -457.00224894 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12398352 -0.57203535 -457.00834030 -0.00377471 0.00685570 0.13D-02 0.18D-02 1 1 737.48 417.15 2 1.13032418 -0.57252832 -457.00883326 -0.00049296 -0.00903172 0.21D-04 0.20D-03 2 2 1482.95 583.31 3 1.13266204 -0.57264396 -457.00894891 -0.00011565 -0.00178605 0.11D-04 0.96D-05 3 3 2223.13 636.87 4 1.13337284 -0.57264654 -457.00895149 -0.00000258 -0.00035756 0.58D-06 0.91D-06 4 4 2968.59 665.01 5 1.13350446 -0.57264251 -457.00894745 0.00000404 -0.00004592 0.17D-06 0.59D-07 5 5 3708.92 681.02 6 1.13354839 -0.57263838 -457.00894332 0.00000413 -0.00001155 0.16D-07 0.41D-08 6 6 4454.33 692.46 7 1.13355602 -0.57263801 -457.00894296 0.00000037 -0.00000050 0.13D-08 0.60D-09 6 1 5190.27 699.26 8 1.13355776 -0.57263792 -457.00894287 0.00000009 0.00000027 0.17D-09 0.72D-10 6 2 5935.67 705.53 Norm of t1 vector: 0.04701882 S-energy: -0.00000023 T1 diagnostic: 0.00831183 D1 diagnostic: 0.01762239 RESULTS ======= Reference energy -456.436304946259 CCSD singlet pair energy -0.394123405113 CCSD triplet pair energy -0.178514290324 CCSD correlation energy -0.572637924225 !CCSD total energy -457.008942870484 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 320.58 0.82 321.40 321.40 CCSD iterations 5615.29 16.33 5631.62 5644.02 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 17368587 Max. memory used in ccsd: 22503583 Max. memory used in cckext: 17225581 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 101.76 500 610 700 900 950 970 1011 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 21 745.32 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 700 2100 1011 5100 9000 9001 5000 BASIS BASIS BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT 2101 RHF PROGRAMS * TOTAL CCSD HF INT IBBA HF INT CCSD HF INT IBBA CPU TIMES * 430286.42 5935.95 1046.18 0.83 0.72 26905.00 6.18 5488.97 918.25 0.81 0.72 REAL TIME * 430634.98 SEC DISK USED * 3.79 GB SF USED * 524.73 MB GA USED * 0.04 MB (max) 0.02 MB (current) ********************************************************************************************************************************** SETTING FINAL(11) = -457.00894287 AU SETTING CORRECT(11) = -0.00061293 AU SETTING FINAL_CORRECT(11) = -457.00955580 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 12.00000000 SETTING BASIS = AVQZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.475E-05 0.619E-05 0.887E-05 0.966E-05 0.108E-04 0.117E-04 0.136E-04 0.153E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 46.53 500 610 700 900 950 970 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 16 739.80 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 9001 700 BASIS BASIS BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD HF INT IBBA HF INT CCSD HF INT CPU TIMES * 430292.59 6.16 5935.95 1046.18 0.83 0.72 26905.00 6.18 5488.97 918.25 0.81 REAL TIME * 430641.41 SEC DISK USED * 3.79 GB SF USED * 524.73 MB GA USED * 0.04 MB (max) 0.02 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) INTEGRAL THRESHOLDS: 1.00E-12 (Initial) 1.00E-12 (Final) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-11 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -456.26960701 963.640366 1.42380 0.51861 0.18065 0 3763.7 3822.9 start 2 0.000D+00 0.266D-02 -456.39798718 946.565625 0.93418 0.30139 0.13843 1 3620.1 7443.0 diag 3 0.208D-02 0.146D-02 -456.43570139 953.874660 1.03112 0.35353 0.14505 2 3429.2 10872.2 diag 4 0.706D-03 0.179D-03 -456.43682957 953.294844 1.01975 0.34962 0.14257 3 3247.9 14120.1 diag 5 0.124D-03 0.397D-04 -456.43690996 953.345039 1.01732 0.34895 0.14331 4 3031.4 17151.4 diag 6 0.296D-04 0.109D-04 -456.43691664 953.338796 1.01633 0.34859 0.14264 5 2801.7 19953.2 diag 7 0.943D-05 0.516D-05 -456.43691757 953.339051 1.01651 0.34869 0.14301 6 2544.7 22497.9 diag 8 0.340D-05 0.122D-05 -456.43691768 953.340123 1.01643 0.34864 0.14298 7 2376.8 24874.6 diag 9 0.138D-05 0.237D-06 -456.43691768 953.339757 1.01641 0.34864 0.14299 0 2001.3 26875.9 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.436917679082 Nuclear energy 305.04693910 One-electron energy -1238.15373529 Two-electron energy 476.66987851 Virial quotient -1.00098665 !RHF STATE 1.1 Dipole moment 1.01641237 0.34864324 0.14298929 Dipole moment /Debye 2.58329334 0.88610470 0.36341872 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.577132 -20.571894 -20.561784 -20.561031 -20.550144 -20.541407 -1.375259 -1.360367 -1.356836 -1.347647 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337075 -1.326036 -0.748537 -0.732073 -0.726224 -0.711283 -0.702008 -0.697775 -0.628858 -0.621656 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598625 -0.587756 -0.578722 -0.553170 -0.524487 -0.522790 -0.512061 -0.508648 -0.500327 -0.485379 31.1 32.1 0.019792 0.031041 HOMO 30.1 -0.485379 = -13.2078eV LUMO 31.1 0.019792 = 0.5386eV LUMO-HOMO 0.505171 = 13.7464eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 46.53 500 610 700 900 950 970 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 17 761.67 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 9001 700 2100 BASIS BASIS BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD HF INT IBBA HF INT CCSD HF CPU TIMES * 457172.19 26879.60 6.16 5935.95 1046.18 0.83 0.72 26905.00 6.18 5488.97 918.25 REAL TIME * 457523.61 SEC DISK USED * 3.79 GB SF USED * 524.73 MB GA USED * 0.04 MB (max) 0.02 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(12) = -456.43691768 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841661 0.997801 1 O1 - 2 H11 0.734041 0.805314 1 O1 - 9 H32 0.061853 0.053025 1 O1 - 16 O6 0.046208 0.016680 1 O1 - 5 H21 0.040733 0.034596 1 O1 - 7 O3 0.024321 0.008999 2 H11 - 1 O1 0.734041 0.805314 2 H11 - 16 O6 0.122259 0.103199 3 H12 - 1 O1 0.841661 0.997801 4 O2 - 6 H22 0.831273 0.963266 4 O2 - 5 H21 0.815261 0.930640 4 O2 - 11 H41 0.088497 0.073430 4 O2 - 10 O4 0.035394 0.012888 5 H21 - 4 O2 0.815261 0.930640 5 H21 - 1 O1 0.040733 0.034596 6 H22 - 4 O2 0.831273 0.963266 6 H22 - 7 O3 0.021466 0.018421 7 O3 - 8 H31 0.847918 0.998259 7 O3 - 9 H32 0.791645 0.895841 7 O3 - 14 H51 0.044800 0.036958 7 O3 - 1 O1 0.024321 0.008999 7 O3 - 6 H22 0.021466 0.018421 8 H31 - 7 O3 0.847918 0.998259 9 H32 - 7 O3 0.791645 0.895841 9 H32 - 1 O1 0.061853 0.053025 10 O4 - 12 H42 0.849913 0.997875 10 O4 - 11 H41 0.772361 0.856341 10 O4 - 4 O2 0.035394 0.012888 10 O4 - 15 H52 0.032642 0.027339 10 O4 - 18 H62 0.025551 0.021953 11 H41 - 10 O4 0.772361 0.856341 11 H41 - 4 O2 0.088497 0.073430 12 H42 - 10 O4 0.849913 0.997875 13 O5 - 15 H52 0.829089 0.944197 13 O5 - 14 H51 0.820682 0.924701 13 O5 - 17 H61 0.070404 0.057727 13 O5 - 16 O6 0.029124 0.010547 14 H51 - 13 O5 0.820682 0.924701 14 H51 - 7 O3 0.044800 0.036958 15 H52 - 13 O5 0.829089 0.944197 15 H52 - 10 O4 0.032642 0.027339 16 O6 - 18 H62 0.826855 0.956163 16 O6 - 17 H61 0.788237 0.884946 16 O6 - 2 H11 0.122259 0.103199 16 O6 - 1 O1 0.046208 0.016680 16 O6 - 13 O5 0.029124 0.010547 17 H61 - 16 O6 0.788237 0.884946 17 H61 - 13 O5 0.070404 0.057727 18 H62 - 16 O6 0.826855 0.956163 18 H62 - 10 O4 0.025551 0.021953 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767696 2 H11 0.861464 3 H12 0.852320 4 O2 1.801489 5 H21 0.861723 6 H22 0.857996 7 O3 1.760973 8 H31 0.855702 9 H32 0.859251 10 O4 1.741683 11 H41 0.865444 12 H42 0.858382 13 O5 1.786467 14 H51 0.870256 15 H52 0.866265 16 O6 1.827717 17 H61 0.862690 18 H62 0.857756 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83477 4.93587 8.77065 -0.77065 2 H11 0.62780 0.62780 0.37220 3 H12 0.61571 0.61571 0.38429 4 O2 3.83358 4.89493 8.72851 -0.72851 5 H21 0.62814 0.62814 0.37186 6 H22 0.62317 0.62317 0.37683 7 O3 3.83765 4.91478 8.75243 -0.75243 8 H31 0.62013 0.62013 0.37987 9 H32 0.62484 0.62484 0.37516 10 O4 3.83682 4.92918 8.76600 -0.76600 11 H41 0.63318 0.63318 0.36682 12 H42 0.62368 0.62368 0.37632 13 O5 3.83364 4.89813 8.73177 -0.73177 14 H51 0.63980 0.63980 0.36020 15 H52 0.63430 0.63430 0.36570 16 O6 3.83260 4.89501 8.72761 -0.72761 17 H61 0.62945 0.62945 0.37055 18 H62 0.62285 0.62285 0.37715 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83481 1 O1 2p 1.44105 1.86892 1.62590 2 H11 1s 0.62780 3 H12 1s 0.61571 4 O2 1s 1.99998 4 O2 2s 1.83360 4 O2 2p 1.79740 1.75853 1.33900 5 H21 1s 0.62814 6 H22 1s 0.62317 7 O3 1s 1.99998 7 O3 2s 1.83767 7 O3 2p 1.65531 1.85865 1.40082 8 H31 1s 0.62013 9 H32 1s 0.62484 10 O4 1s 1.99998 10 O4 2s 1.83684 10 O4 2p 1.36921 1.58391 1.97607 11 H41 1s 0.63318 12 H42 1s 0.62368 13 O5 1s 1.99999 13 O5 2s 1.83365 13 O5 2p 1.42105 1.55542 1.92166 14 H51 1s 0.63980 15 H52 1s 0.63430 16 O6 1s 1.99998 16 O6 2s 1.83262 16 O6 2p 1.77562 1.55372 1.56566 17 H61 1s 0.62945 18 H62 1s 0.62285 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.555880 O3 7 2.000 2 1 -20.551778 O1 1 2.000 3 1 -20.542294 O2 4 2.000 4 1 -20.540447 O4 10 2.000 5 1 -20.532735 O6 16 2.000 6 1 -20.529292 O5 13 2.000 7 1 -0.977724 O4 10 1.985 8 1 -0.933855 O3 7 1.988 9 1 -0.901558 O5 13 2.000 10 1 -0.886547 O1 1 1.975 (other: 0.025) 11 1 -0.865450 O2 4 1.999 12 1 -0.863439 O6 16 2.000 13 1 -0.857950 O1 1 1.462 H11 2 0.526 14 1 -0.853081 O3 7 1.421 H32 9 0.576 15 1 -0.845472 O4 10 1.431 H41 11 0.565 16 1 -0.827775 O2 4 1.397 H21 5 0.599 17 1 -0.821836 O3 7 1.367 H31 8 0.618 18 1 -0.820345 O6 16 1.416 H61 17 0.581 19 1 -0.818876 O2 4 1.386 H22 6 0.608 20 1 -0.809405 O5 13 1.387 H51 14 0.610 21 1 -0.806947 O5 13 1.385 H52 15 0.612 22 1 -0.802524 O4 10 1.360 H42 12 0.620 23 1 -0.800920 O1 1 1.360 H12 3 0.608 H11 2 0.023 24 1 -0.799669 O6 16 1.385 H62 18 0.606 25 1 -0.699064 O1 1 1.960 H32 9 0.031 26 1 -0.682691 O2 4 1.937 H41 11 0.051 27 1 -0.672243 O6 16 1.912 H11 2 0.073 28 1 -0.649286 O3 7 1.968 H51 14 0.023 29 1 -0.587519 O5 13 1.948 H61 17 0.042 30 1 -0.570387 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 46.53 500 610 700 900 950 970 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 17 770.21 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 9001 700 2100 BASIS BASIS BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD HF INT IBBA HF INT CCSD CPU TIMES * 457172.93 0.72 26879.60 6.16 5935.95 1046.18 0.83 0.72 26905.00 6.18 5488.97 REAL TIME * 457524.43 SEC DISK USED * 3.79 GB SF USED * 524.73 MB GA USED * 0.04 MB (max) 0.02 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O3 H31 H32 O4 H41 H42 MOs in active region: 1.1 4.1 7.1 8.1 14.1 15.1 17.1 22.1 28.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Embedding using integral direct mode Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.475E-05 0.619E-05 0.887E-05 0.966E-05 0.108E-04 0.117E-04 0.136E-04 0.153E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.000040000 Number of functions on active atoms =344 Number of functions on enviorment atoms =688 Mulliken net orbital population of ALL AOs = 21.96624426 Mulliken net orbital population of active AOs = 0.13232480 Mulliken net opbital population on environment AOs = 21.83391947 Functions with sufficent density 1- 20 2 4 5 6 7 8 9 16 17 18 19 20 21 37 39 40 41 81 83 84 21- 40 85 92 94 95 96 97 108 109 110 127 129 130 140 141 143 174 177 178 179 180 41- 60 181 188 189 190 191 192 193 207 209 210 211 212 213 253 255 256 257 264 265 266 61- 80 267 268 269 281 283 299 301 302 310 311 312 313 314 315 327 329 330 345 346 347 81-100 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 101-120 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 121-140 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 141-160 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 161-180 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 181-200 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 201-220 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 221-240 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 241-260 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 261-280 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 281-300 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 301-320 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 321-340 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 341-360 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 361-380 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 381-400 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 401-420 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 421-440 688 690 692 693 694 695 696 697 701 704 705 706 709 728 769 771 772 773 780 781 441-460 782 783 784 785 796 797 798 799 815 817 818 819 826 827 828 829 830 831 842 843 461-480 845 846 862 865 866 867 868 869 876 877 878 880 881 900 901 943 944 945 954 956 481-495 957 968 987 989 990 991 998 999 1000 1001 1002 1003 1015 1017 1018 Keeping basis centres : 1 [O] 2 [H] 3 [H] 4 [O] 5 [H] 6 [H] 7 [O] 8 [H] 9 [H] 10 [O] 11 [H] 12 [H] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 2 4 5 6 7 8 9 16 17 18 19 20 21 37 38 39 40 41 81 83 21- 40 84 85 92 93 94 95 96 97 108 109 110 111 112 127 129 130 138 139 140 141 41- 60 142 143 174 177 178 179 180 181 188 189 190 191 192 193 204 205 206 207 208 209 61- 80 210 211 212 213 253 255 256 257 264 265 266 267 268 269 280 281 282 283 284 299 81-100 301 302 310 311 312 313 314 315 326 327 328 329 330 345 346 347 348 349 350 351 101-120 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 121-140 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 141-160 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 161-180 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 181-200 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 201-220 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 221-240 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 241-260 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 261-280 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 281-300 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 301-320 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 321-340 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 341-360 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 361-380 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 381-400 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 401-420 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 421-440 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 690 692 693 441-460 694 695 696 697 701 702 703 704 705 706 707 708 709 725 726 727 728 729 769 771 461-480 772 773 780 781 782 783 784 785 796 797 798 799 800 815 817 818 819 826 827 828 481-500 829 830 831 842 843 844 845 846 862 865 866 867 868 869 876 877 878 879 880 881 501-520 897 898 899 900 901 943 944 945 952 953 954 955 956 957 968 969 970 971 972 987 521-534 989 990 991 998 999 1000 1001 1002 1003 1014 1015 1016 1017 1018 Number of functions is being trimmed from1032 to 534 Trimmed basis set is: Basis set: RE-BASIS Basis size: 534 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 61420.000000 -0.000020 0.000000 0.000000 1 s 9199.000000 -0.000159 0.000000 0.000000 1 s 2091.000000 -0.000829 0.000000 0.000000 1 s 590.900000 -0.003508 0.000000 0.000000 1 s 192.300000 -0.012156 0.000000 0.000000 1 s 69.320000 -0.036261 0.000000 0.000000 1 s 26.970000 -0.082992 0.000000 0.000000 1 s 11.100000 -0.152090 0.000000 0.000000 1 s 4.682000 -0.115331 0.000000 0.000000 1 s 1.428000 0.288979 0.000000 0.000000 1 s 0.554700 0.586128 1.000000 0.000000 1 s 0.206700 0.277624 0.000000 1.000000 1 s 0.069590 1.000000 1 p 63.420000 0.006044 0.000000 1 p 14.660000 0.041799 0.000000 1 p 4.459000 0.161143 0.000000 1 p 1.531000 0.356731 0.000000 1 p 0.530200 0.448309 0.000000 1 p 0.175000 0.244940 1.000000 1 p 0.053480 1.000000 1 d 0.154000 0.577350 2 s 82.640000 0.002006 0.000000 0.000000 2 s 12.410000 0.015343 0.000000 0.000000 2 s 2.824000 0.075579 0.000000 0.000000 2 s 0.797700 0.256875 0.000000 0.000000 2 s 0.258100 0.497368 1.000000 0.000000 2 s 0.089890 0.296133 0.000000 1.000000 2 s 0.023630 1.000000 2 p 0.292000 1.000000 2 p 0.084800 1.000000 2 d 0.190000 0.577350 3 s 82.640000 0.002006 0.000000 0.000000 3 s 12.410000 0.015343 0.000000 0.000000 3 s 2.824000 0.075579 0.000000 0.000000 3 s 0.797700 0.256875 0.000000 0.000000 3 s 0.258100 0.497368 1.000000 0.000000 3 s 0.089890 0.296133 0.000000 1.000000 3 p 0.292000 1.000000 3 p 0.084800 1.000000 4 s 61420.000000 -0.000020 0.000000 4 s 9199.000000 -0.000159 0.000000 4 s 2091.000000 -0.000829 0.000000 4 s 590.900000 -0.003508 0.000000 4 s 192.300000 -0.012156 0.000000 4 s 69.320000 -0.036261 0.000000 4 s 26.970000 -0.082992 0.000000 4 s 11.100000 -0.152090 0.000000 4 s 4.682000 -0.115331 0.000000 4 s 1.428000 0.288979 0.000000 4 s 0.554700 0.586128 0.000000 4 s 0.206700 0.277624 1.000000 4 s 0.069590 1.000000 4 p 63.420000 0.006044 0.000000 4 p 14.660000 0.041799 0.000000 4 p 4.459000 0.161143 0.000000 4 p 1.531000 0.356731 0.000000 4 p 0.530200 0.448309 0.000000 4 p 0.175000 0.244940 1.000000 4 p 0.053480 1.000000 4 d 0.444000 0.577350 4 d 0.154000 0.577350 5 s 82.640000 0.002006 0.000000 0.000000 5 s 12.410000 0.015343 0.000000 0.000000 5 s 2.824000 0.075579 0.000000 0.000000 5 s 0.797700 0.256875 0.000000 0.000000 5 s 0.258100 0.497368 1.000000 0.000000 5 s 0.089890 0.296133 0.000000 1.000000 5 s 0.023630 1.000000 5 p 0.292000 1.000000 5 p 0.084800 1.000000 5 d 0.190000 0.577350 6 s 82.640000 0.002006 0.000000 0.000000 6 s 12.410000 0.015343 0.000000 0.000000 6 s 2.824000 0.075579 0.000000 0.000000 6 s 0.797700 0.256875 0.000000 0.000000 6 s 0.258100 0.497368 1.000000 0.000000 6 s 0.089890 0.296133 0.000000 1.000000 6 p 0.292000 1.000000 6 p 0.084800 1.000000 6 d 0.190000 0.577350 7 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 7 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 7 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 7 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 7 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 7 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 7 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 7 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 7 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 7 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 7 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 7 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 7 s 0.069590 1.000000 7 p 63.420000 0.006044 0.000000 0.000000 0.000000 7 p 14.660000 0.041799 0.000000 0.000000 0.000000 7 p 4.459000 0.161143 0.000000 0.000000 0.000000 7 p 1.531000 0.356731 1.000000 0.000000 0.000000 7 p 0.530200 0.448309 0.000000 1.000000 0.000000 7 p 0.175000 0.244940 0.000000 0.000000 1.000000 7 p 0.053480 1.000000 7 d 3.775000 0.577350 7 d 1.300000 0.577350 7 d 0.444000 0.577350 7 d 0.154000 0.577350 7 f 2.666000 0.258199 7 f 0.859000 0.258199 7 f 0.324000 0.258199 7 g 1.846000 0.097590 7 g 0.714000 0.097590 8 s 82.640000 0.002006 0.000000 0.000000 0.000000 8 s 12.410000 0.015343 0.000000 0.000000 0.000000 8 s 2.824000 0.075579 0.000000 0.000000 0.000000 8 s 0.797700 0.256875 1.000000 0.000000 0.000000 8 s 0.258100 0.497368 0.000000 1.000000 0.000000 8 s 0.089890 0.296133 0.000000 0.000000 1.000000 8 s 0.023630 1.000000 8 p 2.292000 1.000000 8 p 0.838000 1.000000 8 p 0.292000 1.000000 8 p 0.084800 1.000000 8 d 2.062000 0.577350 8 d 0.662000 0.577350 8 d 0.190000 0.577350 8 f 1.397000 0.258199 8 f 0.360000 0.258199 9 s 82.640000 0.002006 0.000000 0.000000 0.000000 9 s 12.410000 0.015343 0.000000 0.000000 0.000000 9 s 2.824000 0.075579 0.000000 0.000000 0.000000 9 s 0.797700 0.256875 1.000000 0.000000 0.000000 9 s 0.258100 0.497368 0.000000 1.000000 0.000000 9 s 0.089890 0.296133 0.000000 0.000000 1.000000 9 s 0.023630 1.000000 9 p 2.292000 1.000000 9 p 0.838000 1.000000 9 p 0.292000 1.000000 9 p 0.084800 1.000000 9 d 2.062000 0.577350 9 d 0.662000 0.577350 9 d 0.190000 0.577350 9 f 1.397000 0.258199 9 f 0.360000 0.258199 10 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 10 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 10 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 10 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 10 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 10 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 10 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 10 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 10 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 10 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 10 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 10 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 10 s 0.069590 1.000000 10 p 63.420000 0.006044 0.000000 0.000000 0.000000 10 p 14.660000 0.041799 0.000000 0.000000 0.000000 10 p 4.459000 0.161143 0.000000 0.000000 0.000000 10 p 1.531000 0.356731 1.000000 0.000000 0.000000 10 p 0.530200 0.448309 0.000000 1.000000 0.000000 10 p 0.175000 0.244940 0.000000 0.000000 1.000000 10 p 0.053480 1.000000 10 d 3.775000 0.577350 10 d 1.300000 0.577350 10 d 0.444000 0.577350 10 d 0.154000 0.577350 10 f 2.666000 0.258199 10 f 0.859000 0.258199 10 f 0.324000 0.258199 10 g 1.846000 0.097590 10 g 0.714000 0.097590 11 s 82.640000 0.002006 0.000000 0.000000 0.000000 11 s 12.410000 0.015343 0.000000 0.000000 0.000000 11 s 2.824000 0.075579 0.000000 0.000000 0.000000 11 s 0.797700 0.256875 1.000000 0.000000 0.000000 11 s 0.258100 0.497368 0.000000 1.000000 0.000000 11 s 0.089890 0.296133 0.000000 0.000000 1.000000 11 s 0.023630 1.000000 11 p 2.292000 1.000000 11 p 0.838000 1.000000 11 p 0.292000 1.000000 11 p 0.084800 1.000000 11 d 2.062000 0.577350 11 d 0.662000 0.577350 11 d 0.190000 0.577350 11 f 1.397000 0.258199 11 f 0.360000 0.258199 12 s 82.640000 0.002006 0.000000 0.000000 0.000000 12 s 12.410000 0.015343 0.000000 0.000000 0.000000 12 s 2.824000 0.075579 0.000000 0.000000 0.000000 12 s 0.797700 0.256875 1.000000 0.000000 0.000000 12 s 0.258100 0.497368 0.000000 1.000000 0.000000 12 s 0.089890 0.296133 0.000000 0.000000 1.000000 12 s 0.023630 1.000000 12 p 2.292000 1.000000 12 p 0.838000 1.000000 12 p 0.292000 1.000000 12 p 0.084800 1.000000 12 d 2.062000 0.577350 12 d 0.662000 0.577350 12 d 0.190000 0.577350 12 f 1.397000 0.258199 12 f 0.360000 0.258199 13 s 61420.000000 -0.000020 0.000000 0.000000 13 s 9199.000000 -0.000159 0.000000 0.000000 13 s 2091.000000 -0.000829 0.000000 0.000000 13 s 590.900000 -0.003508 0.000000 0.000000 13 s 192.300000 -0.012156 0.000000 0.000000 13 s 69.320000 -0.036261 0.000000 0.000000 13 s 26.970000 -0.082992 0.000000 0.000000 13 s 11.100000 -0.152090 0.000000 0.000000 13 s 4.682000 -0.115331 0.000000 0.000000 13 s 1.428000 0.288979 0.000000 0.000000 13 s 0.554700 0.586128 1.000000 0.000000 13 s 0.206700 0.277624 0.000000 1.000000 13 s 0.069590 1.000000 13 p 63.420000 0.006044 0.000000 0.000000 13 p 14.660000 0.041799 0.000000 0.000000 13 p 4.459000 0.161143 0.000000 0.000000 13 p 1.531000 0.356731 0.000000 0.000000 13 p 0.530200 0.448309 1.000000 0.000000 13 p 0.175000 0.244940 0.000000 1.000000 13 p 0.053480 1.000000 13 d 0.154000 0.577350 14 s 82.640000 0.002006 0.000000 0.000000 14 s 12.410000 0.015343 0.000000 0.000000 14 s 2.824000 0.075579 0.000000 0.000000 14 s 0.797700 0.256875 0.000000 0.000000 14 s 0.258100 0.497368 1.000000 0.000000 14 s 0.089890 0.296133 0.000000 1.000000 14 s 0.023630 1.000000 14 p 0.292000 1.000000 14 p 0.084800 1.000000 14 d 0.190000 0.577350 15 s 82.640000 0.002006 0.000000 0.000000 15 s 12.410000 0.015343 0.000000 0.000000 15 s 2.824000 0.075579 0.000000 0.000000 15 s 0.797700 0.256875 0.000000 0.000000 15 s 0.258100 0.497368 1.000000 0.000000 15 s 0.089890 0.296133 0.000000 1.000000 15 s 0.023630 1.000000 15 p 0.292000 1.000000 15 p 0.084800 1.000000 15 d 0.190000 0.577350 16 s 61420.000000 -0.000020 0.000000 16 s 9199.000000 -0.000159 0.000000 16 s 2091.000000 -0.000829 0.000000 16 s 590.900000 -0.003508 0.000000 16 s 192.300000 -0.012156 0.000000 16 s 69.320000 -0.036261 0.000000 16 s 26.970000 -0.082992 0.000000 16 s 11.100000 -0.152090 0.000000 16 s 4.682000 -0.115331 0.000000 16 s 1.428000 0.288979 0.000000 16 s 0.554700 0.586128 0.000000 16 s 0.206700 0.277624 1.000000 16 s 0.069590 1.000000 16 p 63.420000 0.006044 0.000000 16 p 14.660000 0.041799 0.000000 16 p 4.459000 0.161143 0.000000 16 p 1.531000 0.356731 0.000000 16 p 0.530200 0.448309 0.000000 16 p 0.175000 0.244940 1.000000 16 p 0.053480 1.000000 16 d 0.154000 0.577350 17 s 82.640000 0.000000 0.000000 17 s 12.410000 0.000000 0.000000 17 s 2.824000 0.000000 0.000000 17 s 0.797700 0.000000 0.000000 17 s 0.258100 1.000000 0.000000 17 s 0.089890 0.000000 1.000000 17 s 0.023630 1.000000 17 p 0.292000 1.000000 17 p 0.084800 1.000000 17 d 0.190000 0.577350 18 s 82.640000 0.002006 0.000000 0.000000 18 s 12.410000 0.015343 0.000000 0.000000 18 s 2.824000 0.075579 0.000000 0.000000 18 s 0.797700 0.256875 0.000000 0.000000 18 s 0.258100 0.497368 1.000000 0.000000 18 s 0.089890 0.296133 0.000000 1.000000 18 s 0.023630 1.000000 18 p 0.292000 1.000000 18 p 0.084800 1.000000 18 d 0.190000 0.577350 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 1032 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 1 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 1 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 1 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 1 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 1 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 1 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 1 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 1 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 1 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 1 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 1 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 1 s 0.069590 1.000000 1 p 63.420000 0.006044 0.000000 0.000000 0.000000 1 p 14.660000 0.041799 0.000000 0.000000 0.000000 1 p 4.459000 0.161143 0.000000 0.000000 0.000000 1 p 1.531000 0.356731 1.000000 0.000000 0.000000 1 p 0.530200 0.448309 0.000000 1.000000 0.000000 1 p 0.175000 0.244940 0.000000 0.000000 1.000000 1 p 0.053480 1.000000 1 d 3.775000 0.577350 1 d 1.300000 0.577350 1 d 0.444000 0.577350 1 d 0.154000 0.577350 1 f 2.666000 0.258199 1 f 0.859000 0.258199 1 f 0.324000 0.258199 1 g 1.846000 0.097590 1 g 0.714000 0.097590 2 s 82.640000 0.002006 0.000000 0.000000 0.000000 2 s 12.410000 0.015343 0.000000 0.000000 0.000000 2 s 2.824000 0.075579 0.000000 0.000000 0.000000 2 s 0.797700 0.256875 1.000000 0.000000 0.000000 2 s 0.258100 0.497368 0.000000 1.000000 0.000000 2 s 0.089890 0.296133 0.000000 0.000000 1.000000 2 s 0.023630 1.000000 2 p 2.292000 1.000000 2 p 0.838000 1.000000 2 p 0.292000 1.000000 2 p 0.084800 1.000000 2 d 2.062000 0.577350 2 d 0.662000 0.577350 2 d 0.190000 0.577350 2 f 1.397000 0.258199 2 f 0.360000 0.258199 3 s 82.640000 0.002006 0.000000 0.000000 0.000000 3 s 12.410000 0.015343 0.000000 0.000000 0.000000 3 s 2.824000 0.075579 0.000000 0.000000 0.000000 3 s 0.797700 0.256875 1.000000 0.000000 0.000000 3 s 0.258100 0.497368 0.000000 1.000000 0.000000 3 s 0.089890 0.296133 0.000000 0.000000 1.000000 3 s 0.023630 1.000000 3 p 2.292000 1.000000 3 p 0.838000 1.000000 3 p 0.292000 1.000000 3 p 0.084800 1.000000 3 d 2.062000 0.577350 3 d 0.662000 0.577350 3 d 0.190000 0.577350 3 f 1.397000 0.258199 3 f 0.360000 0.258199 4 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 4 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 4 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 4 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 4 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 4 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 4 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 4 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 4 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 4 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 4 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 4 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 4 s 0.069590 1.000000 4 p 63.420000 0.006044 0.000000 0.000000 0.000000 4 p 14.660000 0.041799 0.000000 0.000000 0.000000 4 p 4.459000 0.161143 0.000000 0.000000 0.000000 4 p 1.531000 0.356731 1.000000 0.000000 0.000000 4 p 0.530200 0.448309 0.000000 1.000000 0.000000 4 p 0.175000 0.244940 0.000000 0.000000 1.000000 4 p 0.053480 1.000000 4 d 3.775000 0.577350 4 d 1.300000 0.577350 4 d 0.444000 0.577350 4 d 0.154000 0.577350 4 f 2.666000 0.258199 4 f 0.859000 0.258199 4 f 0.324000 0.258199 4 g 1.846000 0.097590 4 g 0.714000 0.097590 5 s 82.640000 0.002006 0.000000 0.000000 0.000000 5 s 12.410000 0.015343 0.000000 0.000000 0.000000 5 s 2.824000 0.075579 0.000000 0.000000 0.000000 5 s 0.797700 0.256875 1.000000 0.000000 0.000000 5 s 0.258100 0.497368 0.000000 1.000000 0.000000 5 s 0.089890 0.296133 0.000000 0.000000 1.000000 5 s 0.023630 1.000000 5 p 2.292000 1.000000 5 p 0.838000 1.000000 5 p 0.292000 1.000000 5 p 0.084800 1.000000 5 d 2.062000 0.577350 5 d 0.662000 0.577350 5 d 0.190000 0.577350 5 f 1.397000 0.258199 5 f 0.360000 0.258199 6 s 82.640000 0.002006 0.000000 0.000000 0.000000 6 s 12.410000 0.015343 0.000000 0.000000 0.000000 6 s 2.824000 0.075579 0.000000 0.000000 0.000000 6 s 0.797700 0.256875 1.000000 0.000000 0.000000 6 s 0.258100 0.497368 0.000000 1.000000 0.000000 6 s 0.089890 0.296133 0.000000 0.000000 1.000000 6 s 0.023630 1.000000 6 p 2.292000 1.000000 6 p 0.838000 1.000000 6 p 0.292000 1.000000 6 p 0.084800 1.000000 6 d 2.062000 0.577350 6 d 0.662000 0.577350 6 d 0.190000 0.577350 6 f 1.397000 0.258199 6 f 0.360000 0.258199 7 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 7 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 7 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 7 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 7 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 7 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 7 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 7 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 7 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 7 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 7 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 7 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 7 s 0.069590 1.000000 7 p 63.420000 0.006044 0.000000 0.000000 0.000000 7 p 14.660000 0.041799 0.000000 0.000000 0.000000 7 p 4.459000 0.161143 0.000000 0.000000 0.000000 7 p 1.531000 0.356731 1.000000 0.000000 0.000000 7 p 0.530200 0.448309 0.000000 1.000000 0.000000 7 p 0.175000 0.244940 0.000000 0.000000 1.000000 7 p 0.053480 1.000000 7 d 3.775000 0.577350 7 d 1.300000 0.577350 7 d 0.444000 0.577350 7 d 0.154000 0.577350 7 f 2.666000 0.258199 7 f 0.859000 0.258199 7 f 0.324000 0.258199 7 g 1.846000 0.097590 7 g 0.714000 0.097590 8 s 82.640000 0.002006 0.000000 0.000000 0.000000 8 s 12.410000 0.015343 0.000000 0.000000 0.000000 8 s 2.824000 0.075579 0.000000 0.000000 0.000000 8 s 0.797700 0.256875 1.000000 0.000000 0.000000 8 s 0.258100 0.497368 0.000000 1.000000 0.000000 8 s 0.089890 0.296133 0.000000 0.000000 1.000000 8 s 0.023630 1.000000 8 p 2.292000 1.000000 8 p 0.838000 1.000000 8 p 0.292000 1.000000 8 p 0.084800 1.000000 8 d 2.062000 0.577350 8 d 0.662000 0.577350 8 d 0.190000 0.577350 8 f 1.397000 0.258199 8 f 0.360000 0.258199 9 s 82.640000 0.002006 0.000000 0.000000 0.000000 9 s 12.410000 0.015343 0.000000 0.000000 0.000000 9 s 2.824000 0.075579 0.000000 0.000000 0.000000 9 s 0.797700 0.256875 1.000000 0.000000 0.000000 9 s 0.258100 0.497368 0.000000 1.000000 0.000000 9 s 0.089890 0.296133 0.000000 0.000000 1.000000 9 s 0.023630 1.000000 9 p 2.292000 1.000000 9 p 0.838000 1.000000 9 p 0.292000 1.000000 9 p 0.084800 1.000000 9 d 2.062000 0.577350 9 d 0.662000 0.577350 9 d 0.190000 0.577350 9 f 1.397000 0.258199 9 f 0.360000 0.258199 10 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 10 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 10 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 10 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 10 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 10 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 10 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 10 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 10 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 10 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 10 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 10 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 10 s 0.069590 1.000000 10 p 63.420000 0.006044 0.000000 0.000000 0.000000 10 p 14.660000 0.041799 0.000000 0.000000 0.000000 10 p 4.459000 0.161143 0.000000 0.000000 0.000000 10 p 1.531000 0.356731 1.000000 0.000000 0.000000 10 p 0.530200 0.448309 0.000000 1.000000 0.000000 10 p 0.175000 0.244940 0.000000 0.000000 1.000000 10 p 0.053480 1.000000 10 d 3.775000 0.577350 10 d 1.300000 0.577350 10 d 0.444000 0.577350 10 d 0.154000 0.577350 10 f 2.666000 0.258199 10 f 0.859000 0.258199 10 f 0.324000 0.258199 10 g 1.846000 0.097590 10 g 0.714000 0.097590 11 s 82.640000 0.002006 0.000000 0.000000 0.000000 11 s 12.410000 0.015343 0.000000 0.000000 0.000000 11 s 2.824000 0.075579 0.000000 0.000000 0.000000 11 s 0.797700 0.256875 1.000000 0.000000 0.000000 11 s 0.258100 0.497368 0.000000 1.000000 0.000000 11 s 0.089890 0.296133 0.000000 0.000000 1.000000 11 s 0.023630 1.000000 11 p 2.292000 1.000000 11 p 0.838000 1.000000 11 p 0.292000 1.000000 11 p 0.084800 1.000000 11 d 2.062000 0.577350 11 d 0.662000 0.577350 11 d 0.190000 0.577350 11 f 1.397000 0.258199 11 f 0.360000 0.258199 12 s 82.640000 0.002006 0.000000 0.000000 0.000000 12 s 12.410000 0.015343 0.000000 0.000000 0.000000 12 s 2.824000 0.075579 0.000000 0.000000 0.000000 12 s 0.797700 0.256875 1.000000 0.000000 0.000000 12 s 0.258100 0.497368 0.000000 1.000000 0.000000 12 s 0.089890 0.296133 0.000000 0.000000 1.000000 12 s 0.023630 1.000000 12 p 2.292000 1.000000 12 p 0.838000 1.000000 12 p 0.292000 1.000000 12 p 0.084800 1.000000 12 d 2.062000 0.577350 12 d 0.662000 0.577350 12 d 0.190000 0.577350 12 f 1.397000 0.258199 12 f 0.360000 0.258199 13 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 13 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 13 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 13 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 13 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 13 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 13 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 13 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 13 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 13 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 13 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 13 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 13 s 0.069590 1.000000 13 p 63.420000 0.006044 0.000000 0.000000 0.000000 13 p 14.660000 0.041799 0.000000 0.000000 0.000000 13 p 4.459000 0.161143 0.000000 0.000000 0.000000 13 p 1.531000 0.356731 1.000000 0.000000 0.000000 13 p 0.530200 0.448309 0.000000 1.000000 0.000000 13 p 0.175000 0.244940 0.000000 0.000000 1.000000 13 p 0.053480 1.000000 13 d 3.775000 0.577350 13 d 1.300000 0.577350 13 d 0.444000 0.577350 13 d 0.154000 0.577350 13 f 2.666000 0.258199 13 f 0.859000 0.258199 13 f 0.324000 0.258199 13 g 1.846000 0.097590 13 g 0.714000 0.097590 14 s 82.640000 0.002006 0.000000 0.000000 0.000000 14 s 12.410000 0.015343 0.000000 0.000000 0.000000 14 s 2.824000 0.075579 0.000000 0.000000 0.000000 14 s 0.797700 0.256875 1.000000 0.000000 0.000000 14 s 0.258100 0.497368 0.000000 1.000000 0.000000 14 s 0.089890 0.296133 0.000000 0.000000 1.000000 14 s 0.023630 1.000000 14 p 2.292000 1.000000 14 p 0.838000 1.000000 14 p 0.292000 1.000000 14 p 0.084800 1.000000 14 d 2.062000 0.577350 14 d 0.662000 0.577350 14 d 0.190000 0.577350 14 f 1.397000 0.258199 14 f 0.360000 0.258199 15 s 82.640000 0.002006 0.000000 0.000000 0.000000 15 s 12.410000 0.015343 0.000000 0.000000 0.000000 15 s 2.824000 0.075579 0.000000 0.000000 0.000000 15 s 0.797700 0.256875 1.000000 0.000000 0.000000 15 s 0.258100 0.497368 0.000000 1.000000 0.000000 15 s 0.089890 0.296133 0.000000 0.000000 1.000000 15 s 0.023630 1.000000 15 p 2.292000 1.000000 15 p 0.838000 1.000000 15 p 0.292000 1.000000 15 p 0.084800 1.000000 15 d 2.062000 0.577350 15 d 0.662000 0.577350 15 d 0.190000 0.577350 15 f 1.397000 0.258199 15 f 0.360000 0.258199 16 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 16 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 16 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 16 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 16 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 16 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 16 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 16 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 16 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 16 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 16 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 16 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 16 s 0.069590 1.000000 16 p 63.420000 0.006044 0.000000 0.000000 0.000000 16 p 14.660000 0.041799 0.000000 0.000000 0.000000 16 p 4.459000 0.161143 0.000000 0.000000 0.000000 16 p 1.531000 0.356731 1.000000 0.000000 0.000000 16 p 0.530200 0.448309 0.000000 1.000000 0.000000 16 p 0.175000 0.244940 0.000000 0.000000 1.000000 16 p 0.053480 1.000000 16 d 3.775000 0.577350 16 d 1.300000 0.577350 16 d 0.444000 0.577350 16 d 0.154000 0.577350 16 f 2.666000 0.258199 16 f 0.859000 0.258199 16 f 0.324000 0.258199 16 g 1.846000 0.097590 16 g 0.714000 0.097590 17 s 82.640000 0.002006 0.000000 0.000000 0.000000 17 s 12.410000 0.015343 0.000000 0.000000 0.000000 17 s 2.824000 0.075579 0.000000 0.000000 0.000000 17 s 0.797700 0.256875 1.000000 0.000000 0.000000 17 s 0.258100 0.497368 0.000000 1.000000 0.000000 17 s 0.089890 0.296133 0.000000 0.000000 1.000000 17 s 0.023630 1.000000 17 p 2.292000 1.000000 17 p 0.838000 1.000000 17 p 0.292000 1.000000 17 p 0.084800 1.000000 17 d 2.062000 0.577350 17 d 0.662000 0.577350 17 d 0.190000 0.577350 17 f 1.397000 0.258199 17 f 0.360000 0.258199 18 s 82.640000 0.002006 0.000000 0.000000 0.000000 18 s 12.410000 0.015343 0.000000 0.000000 0.000000 18 s 2.824000 0.075579 0.000000 0.000000 0.000000 18 s 0.797700 0.256875 1.000000 0.000000 0.000000 18 s 0.258100 0.497368 0.000000 1.000000 0.000000 18 s 0.089890 0.296133 0.000000 0.000000 1.000000 18 s 0.023630 1.000000 18 p 2.292000 1.000000 18 p 0.838000 1.000000 18 p 0.292000 1.000000 18 p 0.084800 1.000000 18 d 2.062000 0.577350 18 d 0.662000 0.577350 18 d 0.190000 0.577350 18 f 1.397000 0.258199 18 f 0.360000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 0.00 2.872302451 -0.739837226 2.587473481 2 H11 0.00 1.114872273 -1.362093804 2.841067168 3 H12 0.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 0.00 -2.162538326 -2.356006597 -2.556372368 14 H51 0.00 -0.415921161 -1.962442786 -2.953335797 15 H52 0.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 774 NUMBER OF SYMMETRY AOS: 676 NUMBER OF CONTRACTIONS: 534 ( 534A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 30.49585626 Eigenvalues of metric 1 0.996E-05 0.112E-04 0.198E-04 0.248E-04 0.289E-04 0.310E-04 0.338E-04 0.368E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -273.25790500277458 30.495856260110138 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 0.00 2.872302451 -0.739837226 2.587473481 2 H11 0.00 1.114872273 -1.362093804 2.841067168 3 H12 0.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 0.00 -2.162538326 -2.356006597 -2.556372368 14 H51 0.00 -0.415921161 -1.962442786 -2.953335797 15 H52 0.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 774 NUMBER OF SYMMETRY AOS: 676 NUMBER OF CONTRACTIONS: 534 ( 534A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 30.49585626 Eigenvalues of metric 1 0.996E-05 0.112E-04 0.198E-04 0.248E-04 0.289E-04 0.310E-04 0.338E-04 0.368E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 17.86 500 610 700 900 950 970 1012 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 21 810.62 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 700 2100 1012 5100 9000 9001 BASIS BASIS BASIS BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E 5000 PROJECT 4 2 8.53 8000 8001 PROGRAMS * TOTAL INT IBBA HF INT CCSD HF INT IBBA HF INT CPU TIMES * 465021.73 1.30 0.72 26879.60 6.16 5935.95 1046.18 0.83 0.72 26905.00 6.18 REAL TIME * 465375.31 SEC DISK USED * 3.79 GB SF USED * 524.73 MB GA USED * 0.04 MB (max) 0.02 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) INTEGRAL THRESHOLDS: 1.00E-11 (Initial) 1.00E-11 (Final) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-10 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -456.17339923 173.454244 0.76112 1.71550 -0.61524 0 246.2 246.5 start 2 0.000D+00 0.727D-02 -456.41748587 177.828803 1.11195 0.62043 0.35191 1 241.0 487.5 diag 3 0.255D-01 0.211D-02 -456.43243967 175.284789 1.09219 0.48944 0.39831 2 221.3 708.8 diag 4 0.130D-02 0.106D-02 -456.43631797 176.164928 1.10043 0.51561 0.41707 3 211.9 920.7 diag 5 0.411D-03 0.109D-03 -456.43646248 176.156297 1.10146 0.50427 0.43155 4 203.1 1123.9 diag 6 0.860D-04 0.308D-04 -456.43647509 176.161672 1.10105 0.50319 0.43475 5 190.4 1314.2 diag 7 0.245D-04 0.788D-05 -456.43647579 176.159345 1.10092 0.50286 0.43537 6 178.1 1492.4 diag 8 0.694D-05 0.133D-05 -456.43647581 176.159726 1.10090 0.50291 0.43528 7 161.0 1653.4 orth 9 0.153D-05 0.330D-06 -456.43647580 176.159629 1.10090 0.50291 0.43526 0 134.4 1787.8 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.436475800300 Nuclear energy -273.25790500 One-electron energy -271.25838596 Two-electron energy 88.07981449 Projector correction 0.6753E-06 Virial quotient -3.00354292 !RHF STATE 1.1 Dipole moment 1.10090186 0.50291072 0.43525865 Dipole moment /Debye 2.79803014 1.27818782 1.10624469 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.576928 -20.561603 -1.364417 -1.348447 -0.731126 -0.714561 -0.607715 -0.594185 -0.533172 -0.517225 11.1 12.1 0.022816 0.031619 HOMO 10.1 -0.517225 = -14.0744eV LUMO 11.1 0.022816 = 0.6209eV LUMO-HOMO 0.540041 = 14.6953eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 17.86 500 610 700 900 950 970 1012 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 22 816.44 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 700 2100 1012 5100 9000 9001 BASIS BASIS BASIS BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E 5000 2101 PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD HF INT IBBA HF CPU TIMES * 466810.03 1788.29 1.30 0.72 26879.60 6.16 5935.95 1046.18 0.83 0.72 26905.00 REAL TIME * 467164.65 SEC DISK USED * 3.79 GB SF USED * 524.73 MB GA USED * 0.04 MB (max) 0.02 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(12) = -456.43647580 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Integral-direct implementation by R. Lindh, M. Schuetz, and H.-J. Werner, 1997 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 524 ( 524 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 4192 Number of doubly external CSFs: 8788528 Total number of CSFs: 8792721 Length of J-op integral file: 0.00 MB Length of K-op integral file: 19.62 MB Length of 3-ext integral record: 0.00 MB Integral thresholds in DTRAF: 1.0D-10 (AO) 1.0D-10 (SO) 1.0D-11 (PROD) Paging enabled Number of operators formed in this pass: 36 Memory needed by dtraf: 10.56 MW Disk space for bucket sort: 46.28 MW D2EXT transformation finished. Total time: 685.83 sec (Integrals: 0.00 sec, Transformation: 685.17 sec, Sort: 0.66 sec) Reference energy: -456.43647648 MP2 singlet pair energy: -0.36772549 MP2 triplet pair energy: -0.20074129 MP2 correlation energy: -0.56846678 MP2 total energy: -457.00494327 SCS-MP2 correlation energy: -0.56617628 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -457.00265277 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12398544 -0.57219096 -457.00866744 -0.00372418 0.00691294 0.13D-02 0.18D-02 1 1 1534.54 844.12 2 1.13032932 -0.57268201 -457.00915849 -0.00049105 -0.00903487 0.21D-04 0.20D-03 2 2 3109.48 1213.54 3 1.13266623 -0.57279789 -457.00927437 -0.00011588 -0.00178594 0.11D-04 0.97D-05 3 3 4668.74 1333.12 4 1.13337686 -0.57280026 -457.00927674 -0.00000237 -0.00035797 0.59D-06 0.93D-06 4 4 6227.48 1392.57 5 1.13351087 -0.57279626 -457.00927275 0.00000399 -0.00004710 0.18D-06 0.61D-07 5 5 7780.82 1427.23 6 1.13355522 -0.57279212 -457.00926861 0.00000414 -0.00001163 0.17D-07 0.43D-08 6 6 9348.91 1451.88 7 1.13356308 -0.57279173 -457.00926822 0.00000039 -0.00000054 0.14D-08 0.67D-09 6 1 10925.42 1471.45 8 1.13356490 -0.57279163 -457.00926812 0.00000010 0.00000018 0.20D-09 0.84D-10 6 2 12486.67 1483.51 Norm of t1 vector: 0.04702767 S-energy: -0.00000020 T1 diagnostic: 0.00831340 D1 diagnostic: 0.01762583 RESULTS ======= Reference energy -456.436476483916 CCSD singlet pair energy -0.394256918870 CCSD triplet pair energy -0.178534517941 CCSD correlation energy -0.572791633768 !CCSD total energy -457.009268117684 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 690.87 1.50 692.37 697.73 CCSD iterations 11796.20 32.68 11828.88 11867.78 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 25647063 Max. memory used in ccsd: 33269335 Max. memory used in cckext: 24759953 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 145.85 500 610 700 900 950 970 1012 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 22 816.44 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 700 2100 1012 5100 9000 9001 BASIS BASIS BASIS BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E 5000 2101 PROJECT RHF PROGRAMS * TOTAL CCSD HF INT IBBA HF INT CCSD HF INT IBBA CPU TIMES * 479297.93 12487.87 1788.29 1.30 0.72 26879.60 6.16 5935.95 1046.18 0.83 0.72 REAL TIME * 479733.34 SEC DISK USED * 4.72 GB SF USED * 772.34 MB GA USED * 0.04 MB (max) 0.02 MB (current) ********************************************************************************************************************************** SETTING FINAL(12) = -457.00926812 AU SETTING CORRECT(12) = -0.00044188 AU SETTING FINAL_CORRECT(12) = -457.00971000 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 13.00000000 SETTING BASIS = AVQZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.475E-05 0.619E-05 0.887E-05 0.966E-05 0.108E-04 0.117E-04 0.136E-04 0.153E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 46.53 500 610 700 900 950 970 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 17 808.37 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 9001 700 BASIS BASIS BASIS BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD HF INT IBBA HF INT CCSD HF INT CPU TIMES * 479304.21 6.26 12487.87 1788.29 1.30 0.72 26879.60 6.16 5935.95 1046.18 0.83 REAL TIME * 479740.75 SEC DISK USED * 4.72 GB SF USED * 772.34 MB GA USED * 0.05 MB (max) 0.02 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) INTEGRAL THRESHOLDS: 1.00E-12 (Initial) 1.00E-12 (Final) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-11 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -456.26960701 963.640366 1.42380 0.51861 0.18065 0 3799.9 3861.7 start 2 0.000D+00 0.266D-02 -456.39798718 946.565625 0.93418 0.30139 0.13843 1 3652.7 7514.4 diag 3 0.208D-02 0.146D-02 -456.43570139 953.874660 1.03112 0.35353 0.14505 2 3464.2 10978.6 diag 4 0.706D-03 0.179D-03 -456.43682957 953.294844 1.01975 0.34962 0.14257 3 3278.6 14257.2 diag 5 0.124D-03 0.397D-04 -456.43690996 953.345039 1.01732 0.34895 0.14331 4 3061.6 17318.8 diag 6 0.296D-04 0.109D-04 -456.43691664 953.338796 1.01633 0.34859 0.14264 5 2830.0 20148.8 diag 7 0.943D-05 0.516D-05 -456.43691757 953.339051 1.01651 0.34869 0.14301 6 2569.8 22718.6 diag 8 0.340D-05 0.122D-05 -456.43691768 953.340123 1.01643 0.34864 0.14298 7 2397.6 25116.3 diag 9 0.138D-05 0.237D-06 -456.43691768 953.339757 1.01641 0.34864 0.14299 0 1988.8 27105.0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.436917679136 Nuclear energy 305.04693910 One-electron energy -1238.15373529 Two-electron energy 476.66987851 Virial quotient -1.00098665 !RHF STATE 1.1 Dipole moment 1.01641237 0.34864324 0.14298929 Dipole moment /Debye 2.58329334 0.88610470 0.36341872 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.577132 -20.571894 -20.561784 -20.561031 -20.550144 -20.541407 -1.375259 -1.360367 -1.356836 -1.347647 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337075 -1.326036 -0.748537 -0.732073 -0.726224 -0.711283 -0.702008 -0.697775 -0.628858 -0.621656 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598625 -0.587756 -0.578722 -0.553170 -0.524487 -0.522790 -0.512061 -0.508648 -0.500327 -0.485379 31.1 32.1 0.019792 0.031041 HOMO 30.1 -0.485379 = -13.2078eV LUMO 31.1 0.019792 = 0.5386eV LUMO-HOMO 0.505171 = 13.7464eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 46.53 500 610 700 900 950 970 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 18 830.25 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 9001 700 2100 BASIS BASIS BASIS BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD HF INT IBBA HF INT CCSD HF CPU TIMES * 506412.88 27108.67 6.26 12487.87 1788.29 1.30 0.72 26879.60 6.16 5935.95 1046.18 REAL TIME * 506852.46 SEC DISK USED * 4.72 GB SF USED * 772.34 MB GA USED * 0.05 MB (max) 0.02 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(13) = -456.43691768 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841661 0.997801 1 O1 - 2 H11 0.734041 0.805314 1 O1 - 9 H32 0.061853 0.053025 1 O1 - 16 O6 0.046208 0.016680 1 O1 - 5 H21 0.040733 0.034596 1 O1 - 7 O3 0.024321 0.008999 2 H11 - 1 O1 0.734041 0.805314 2 H11 - 16 O6 0.122259 0.103199 3 H12 - 1 O1 0.841661 0.997801 4 O2 - 6 H22 0.831273 0.963266 4 O2 - 5 H21 0.815261 0.930640 4 O2 - 11 H41 0.088497 0.073430 4 O2 - 10 O4 0.035394 0.012888 5 H21 - 4 O2 0.815261 0.930640 5 H21 - 1 O1 0.040733 0.034596 6 H22 - 4 O2 0.831273 0.963266 6 H22 - 7 O3 0.021466 0.018421 7 O3 - 8 H31 0.847918 0.998259 7 O3 - 9 H32 0.791645 0.895841 7 O3 - 14 H51 0.044800 0.036958 7 O3 - 1 O1 0.024321 0.008999 7 O3 - 6 H22 0.021466 0.018421 8 H31 - 7 O3 0.847918 0.998259 9 H32 - 7 O3 0.791645 0.895841 9 H32 - 1 O1 0.061853 0.053025 10 O4 - 12 H42 0.849913 0.997875 10 O4 - 11 H41 0.772361 0.856341 10 O4 - 4 O2 0.035394 0.012888 10 O4 - 15 H52 0.032642 0.027339 10 O4 - 18 H62 0.025551 0.021953 11 H41 - 10 O4 0.772361 0.856341 11 H41 - 4 O2 0.088497 0.073430 12 H42 - 10 O4 0.849913 0.997875 13 O5 - 15 H52 0.829089 0.944197 13 O5 - 14 H51 0.820682 0.924701 13 O5 - 17 H61 0.070404 0.057727 13 O5 - 16 O6 0.029124 0.010547 14 H51 - 13 O5 0.820682 0.924701 14 H51 - 7 O3 0.044800 0.036958 15 H52 - 13 O5 0.829089 0.944197 15 H52 - 10 O4 0.032642 0.027339 16 O6 - 18 H62 0.826855 0.956163 16 O6 - 17 H61 0.788237 0.884946 16 O6 - 2 H11 0.122259 0.103199 16 O6 - 1 O1 0.046208 0.016680 16 O6 - 13 O5 0.029124 0.010547 17 H61 - 16 O6 0.788237 0.884946 17 H61 - 13 O5 0.070404 0.057727 18 H62 - 16 O6 0.826855 0.956163 18 H62 - 10 O4 0.025551 0.021953 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767696 2 H11 0.861464 3 H12 0.852320 4 O2 1.801489 5 H21 0.861723 6 H22 0.857996 7 O3 1.760973 8 H31 0.855702 9 H32 0.859251 10 O4 1.741683 11 H41 0.865444 12 H42 0.858382 13 O5 1.786467 14 H51 0.870256 15 H52 0.866265 16 O6 1.827717 17 H61 0.862690 18 H62 0.857756 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83477 4.93587 8.77065 -0.77065 2 H11 0.62780 0.62780 0.37220 3 H12 0.61571 0.61571 0.38429 4 O2 3.83358 4.89493 8.72851 -0.72851 5 H21 0.62814 0.62814 0.37186 6 H22 0.62317 0.62317 0.37683 7 O3 3.83765 4.91478 8.75243 -0.75243 8 H31 0.62013 0.62013 0.37987 9 H32 0.62484 0.62484 0.37516 10 O4 3.83682 4.92918 8.76600 -0.76600 11 H41 0.63318 0.63318 0.36682 12 H42 0.62368 0.62368 0.37632 13 O5 3.83364 4.89813 8.73177 -0.73177 14 H51 0.63980 0.63980 0.36020 15 H52 0.63430 0.63430 0.36570 16 O6 3.83260 4.89501 8.72761 -0.72761 17 H61 0.62945 0.62945 0.37055 18 H62 0.62285 0.62285 0.37715 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83481 1 O1 2p 1.44105 1.86892 1.62590 2 H11 1s 0.62780 3 H12 1s 0.61571 4 O2 1s 1.99998 4 O2 2s 1.83360 4 O2 2p 1.79740 1.75853 1.33900 5 H21 1s 0.62814 6 H22 1s 0.62317 7 O3 1s 1.99998 7 O3 2s 1.83767 7 O3 2p 1.65531 1.85865 1.40082 8 H31 1s 0.62013 9 H32 1s 0.62484 10 O4 1s 1.99998 10 O4 2s 1.83684 10 O4 2p 1.36921 1.58391 1.97607 11 H41 1s 0.63318 12 H42 1s 0.62368 13 O5 1s 1.99999 13 O5 2s 1.83365 13 O5 2p 1.42105 1.55542 1.92166 14 H51 1s 0.63980 15 H52 1s 0.63430 16 O6 1s 1.99998 16 O6 2s 1.83262 16 O6 2p 1.77562 1.55372 1.56566 17 H61 1s 0.62945 18 H62 1s 0.62285 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.555880 O3 7 2.000 2 1 -20.551778 O1 1 2.000 3 1 -20.542294 O2 4 2.000 4 1 -20.540447 O4 10 2.000 5 1 -20.532735 O6 16 2.000 6 1 -20.529292 O5 13 2.000 7 1 -0.977724 O4 10 1.985 8 1 -0.933855 O3 7 1.988 9 1 -0.901558 O5 13 2.000 10 1 -0.886547 O1 1 1.975 (other: 0.025) 11 1 -0.865450 O2 4 1.999 12 1 -0.863439 O6 16 2.000 13 1 -0.857950 O1 1 1.462 H11 2 0.526 14 1 -0.853081 O3 7 1.421 H32 9 0.576 15 1 -0.845472 O4 10 1.431 H41 11 0.565 16 1 -0.827775 O2 4 1.397 H21 5 0.599 17 1 -0.821836 O3 7 1.367 H31 8 0.618 18 1 -0.820345 O6 16 1.416 H61 17 0.581 19 1 -0.818876 O2 4 1.386 H22 6 0.608 20 1 -0.809405 O5 13 1.387 H51 14 0.610 21 1 -0.806947 O5 13 1.385 H52 15 0.612 22 1 -0.802524 O4 10 1.360 H42 12 0.620 23 1 -0.800920 O1 1 1.360 H12 3 0.608 H11 2 0.023 24 1 -0.799669 O6 16 1.385 H62 18 0.606 25 1 -0.699064 O1 1 1.960 H32 9 0.031 26 1 -0.682691 O2 4 1.937 H41 11 0.051 27 1 -0.672243 O6 16 1.912 H11 2 0.073 28 1 -0.649286 O3 7 1.968 H51 14 0.023 29 1 -0.587519 O5 13 1.948 H61 17 0.042 30 1 -0.570387 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 46.53 500 610 700 900 950 970 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 18 838.79 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 9001 700 2100 BASIS BASIS BASIS BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD HF INT IBBA HF INT CCSD CPU TIMES * 506413.59 0.71 27108.67 6.26 12487.87 1788.29 1.30 0.72 26879.60 6.16 5935.95 REAL TIME * 506853.38 SEC DISK USED * 4.72 GB SF USED * 772.34 MB GA USED * 0.05 MB (max) 0.02 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O3 H31 H32 O4 H41 H42 MOs in active region: 1.1 4.1 7.1 8.1 14.1 15.1 17.1 22.1 28.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Embedding using integral direct mode Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.475E-05 0.619E-05 0.887E-05 0.966E-05 0.108E-04 0.117E-04 0.136E-04 0.153E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.000000000 Number of functions on active atoms =344 Number of functions on enviorment atoms =688 Mulliken net orbital population of ALL AOs = 21.96624427 Mulliken net orbital population of active AOs = 0.13232480 Mulliken net opbital population on environment AOs = 21.83391947 Functions with sufficent density 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-240 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241-260 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261-280 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281-300 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301-320 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321-340 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341-360 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361-380 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381-400 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401-420 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421-440 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441-460 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461-480 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481-500 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501-520 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521-540 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541-560 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561-580 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581-600 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601-620 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621-640 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641-660 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661-680 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681-700 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701-720 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721-740 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741-760 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761-780 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781-800 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801-820 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821-840 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841-860 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861-880 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881-900 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901-920 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921-940 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941-960 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961-980 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981-*** 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001-*** 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021-*** 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 Keeping basis centres : 1 [O] 2 [H] 3 [H] 4 [O] 5 [H] 6 [H] 7 [O] 8 [H] 9 [H] 10 [O] 11 [H] 12 [H] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-240 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241-260 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261-280 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281-300 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301-320 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321-340 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341-360 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361-380 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381-400 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401-420 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421-440 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441-460 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461-480 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481-500 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501-520 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521-540 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541-560 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561-580 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581-600 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601-620 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621-640 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641-660 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661-680 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681-700 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701-720 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721-740 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741-760 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761-780 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781-800 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801-820 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821-840 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841-860 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861-880 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881-900 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901-920 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921-940 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941-960 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961-980 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981-*** 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001-*** 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021-*** 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 Number of functions is being trimmed from1032 to 1032 Trimmed basis set is: Basis set: RE-BASIS Basis size: 1032 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 1 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 1 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 1 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 1 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 1 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 1 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 1 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 1 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 1 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 1 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 1 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 1 s 0.069590 1.000000 1 p 63.420000 0.006044 0.000000 0.000000 0.000000 1 p 14.660000 0.041799 0.000000 0.000000 0.000000 1 p 4.459000 0.161143 0.000000 0.000000 0.000000 1 p 1.531000 0.356731 1.000000 0.000000 0.000000 1 p 0.530200 0.448309 0.000000 1.000000 0.000000 1 p 0.175000 0.244940 0.000000 0.000000 1.000000 1 p 0.053480 1.000000 1 d 3.775000 0.577350 1 d 1.300000 0.577350 1 d 0.444000 0.577350 1 d 0.154000 0.577350 1 f 2.666000 0.258199 1 f 0.859000 0.258199 1 f 0.324000 0.258199 1 g 1.846000 0.097590 1 g 0.714000 0.097590 2 s 82.640000 0.002006 0.000000 0.000000 0.000000 2 s 12.410000 0.015343 0.000000 0.000000 0.000000 2 s 2.824000 0.075579 0.000000 0.000000 0.000000 2 s 0.797700 0.256875 1.000000 0.000000 0.000000 2 s 0.258100 0.497368 0.000000 1.000000 0.000000 2 s 0.089890 0.296133 0.000000 0.000000 1.000000 2 s 0.023630 1.000000 2 p 2.292000 1.000000 2 p 0.838000 1.000000 2 p 0.292000 1.000000 2 p 0.084800 1.000000 2 d 2.062000 0.577350 2 d 0.662000 0.577350 2 d 0.190000 0.577350 2 f 1.397000 0.258199 2 f 0.360000 0.258199 3 s 82.640000 0.002006 0.000000 0.000000 0.000000 3 s 12.410000 0.015343 0.000000 0.000000 0.000000 3 s 2.824000 0.075579 0.000000 0.000000 0.000000 3 s 0.797700 0.256875 1.000000 0.000000 0.000000 3 s 0.258100 0.497368 0.000000 1.000000 0.000000 3 s 0.089890 0.296133 0.000000 0.000000 1.000000 3 s 0.023630 1.000000 3 p 2.292000 1.000000 3 p 0.838000 1.000000 3 p 0.292000 1.000000 3 p 0.084800 1.000000 3 d 2.062000 0.577350 3 d 0.662000 0.577350 3 d 0.190000 0.577350 3 f 1.397000 0.258199 3 f 0.360000 0.258199 4 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 4 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 4 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 4 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 4 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 4 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 4 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 4 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 4 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 4 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 4 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 4 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 4 s 0.069590 1.000000 4 p 63.420000 0.006044 0.000000 0.000000 0.000000 4 p 14.660000 0.041799 0.000000 0.000000 0.000000 4 p 4.459000 0.161143 0.000000 0.000000 0.000000 4 p 1.531000 0.356731 1.000000 0.000000 0.000000 4 p 0.530200 0.448309 0.000000 1.000000 0.000000 4 p 0.175000 0.244940 0.000000 0.000000 1.000000 4 p 0.053480 1.000000 4 d 3.775000 0.577350 4 d 1.300000 0.577350 4 d 0.444000 0.577350 4 d 0.154000 0.577350 4 f 2.666000 0.258199 4 f 0.859000 0.258199 4 f 0.324000 0.258199 4 g 1.846000 0.097590 4 g 0.714000 0.097590 5 s 82.640000 0.002006 0.000000 0.000000 0.000000 5 s 12.410000 0.015343 0.000000 0.000000 0.000000 5 s 2.824000 0.075579 0.000000 0.000000 0.000000 5 s 0.797700 0.256875 1.000000 0.000000 0.000000 5 s 0.258100 0.497368 0.000000 1.000000 0.000000 5 s 0.089890 0.296133 0.000000 0.000000 1.000000 5 s 0.023630 1.000000 5 p 2.292000 1.000000 5 p 0.838000 1.000000 5 p 0.292000 1.000000 5 p 0.084800 1.000000 5 d 2.062000 0.577350 5 d 0.662000 0.577350 5 d 0.190000 0.577350 5 f 1.397000 0.258199 5 f 0.360000 0.258199 6 s 82.640000 0.002006 0.000000 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0.000000 17 s 0.258100 0.497368 0.000000 1.000000 0.000000 17 s 0.089890 0.296133 0.000000 0.000000 1.000000 17 s 0.023630 1.000000 17 p 2.292000 1.000000 17 p 0.838000 1.000000 17 p 0.292000 1.000000 17 p 0.084800 1.000000 17 d 2.062000 0.577350 17 d 0.662000 0.577350 17 d 0.190000 0.577350 17 f 1.397000 0.258199 17 f 0.360000 0.258199 18 s 82.640000 0.002006 0.000000 0.000000 0.000000 18 s 12.410000 0.015343 0.000000 0.000000 0.000000 18 s 2.824000 0.075579 0.000000 0.000000 0.000000 18 s 0.797700 0.256875 1.000000 0.000000 0.000000 18 s 0.258100 0.497368 0.000000 1.000000 0.000000 18 s 0.089890 0.296133 0.000000 0.000000 1.000000 18 s 0.023630 1.000000 18 p 2.292000 1.000000 18 p 0.838000 1.000000 18 p 0.292000 1.000000 18 p 0.084800 1.000000 18 d 2.062000 0.577350 18 d 0.662000 0.577350 18 d 0.190000 0.577350 18 f 1.397000 0.258199 18 f 0.360000 0.258199 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 1032 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 1 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 1 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 1 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 1 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 1 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 1 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 1 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 1 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 1 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 1 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 1 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 1 s 0.069590 1.000000 1 p 63.420000 0.006044 0.000000 0.000000 0.000000 1 p 14.660000 0.041799 0.000000 0.000000 0.000000 1 p 4.459000 0.161143 0.000000 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0.000000 0.000000 0.000000 7 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 7 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 7 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 7 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 7 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 7 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 7 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 7 s 0.069590 1.000000 7 p 63.420000 0.006044 0.000000 0.000000 0.000000 7 p 14.660000 0.041799 0.000000 0.000000 0.000000 7 p 4.459000 0.161143 0.000000 0.000000 0.000000 7 p 1.531000 0.356731 1.000000 0.000000 0.000000 7 p 0.530200 0.448309 0.000000 1.000000 0.000000 7 p 0.175000 0.244940 0.000000 0.000000 1.000000 7 p 0.053480 1.000000 7 d 3.775000 0.577350 7 d 1.300000 0.577350 7 d 0.444000 0.577350 7 d 0.154000 0.577350 7 f 2.666000 0.258199 7 f 0.859000 0.258199 7 f 0.324000 0.258199 7 g 1.846000 0.097590 7 g 0.714000 0.097590 8 s 82.640000 0.002006 0.000000 0.000000 0.000000 8 s 12.410000 0.015343 0.000000 0.000000 0.000000 8 s 2.824000 0.075579 0.000000 0.000000 0.000000 8 s 0.797700 0.256875 1.000000 0.000000 0.000000 8 s 0.258100 0.497368 0.000000 1.000000 0.000000 8 s 0.089890 0.296133 0.000000 0.000000 1.000000 8 s 0.023630 1.000000 8 p 2.292000 1.000000 8 p 0.838000 1.000000 8 p 0.292000 1.000000 8 p 0.084800 1.000000 8 d 2.062000 0.577350 8 d 0.662000 0.577350 8 d 0.190000 0.577350 8 f 1.397000 0.258199 8 f 0.360000 0.258199 9 s 82.640000 0.002006 0.000000 0.000000 0.000000 9 s 12.410000 0.015343 0.000000 0.000000 0.000000 9 s 2.824000 0.075579 0.000000 0.000000 0.000000 9 s 0.797700 0.256875 1.000000 0.000000 0.000000 9 s 0.258100 0.497368 0.000000 1.000000 0.000000 9 s 0.089890 0.296133 0.000000 0.000000 1.000000 9 s 0.023630 1.000000 9 p 2.292000 1.000000 9 p 0.838000 1.000000 9 p 0.292000 1.000000 9 p 0.084800 1.000000 9 d 2.062000 0.577350 9 d 0.662000 0.577350 9 d 0.190000 0.577350 9 f 1.397000 0.258199 9 f 0.360000 0.258199 10 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 10 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 10 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 10 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 10 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 10 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 10 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 10 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 10 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 10 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 10 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 10 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 10 s 0.069590 1.000000 10 p 63.420000 0.006044 0.000000 0.000000 0.000000 10 p 14.660000 0.041799 0.000000 0.000000 0.000000 10 p 4.459000 0.161143 0.000000 0.000000 0.000000 10 p 1.531000 0.356731 1.000000 0.000000 0.000000 10 p 0.530200 0.448309 0.000000 1.000000 0.000000 10 p 0.175000 0.244940 0.000000 0.000000 1.000000 10 p 0.053480 1.000000 10 d 3.775000 0.577350 10 d 1.300000 0.577350 10 d 0.444000 0.577350 10 d 0.154000 0.577350 10 f 2.666000 0.258199 10 f 0.859000 0.258199 10 f 0.324000 0.258199 10 g 1.846000 0.097590 10 g 0.714000 0.097590 11 s 82.640000 0.002006 0.000000 0.000000 0.000000 11 s 12.410000 0.015343 0.000000 0.000000 0.000000 11 s 2.824000 0.075579 0.000000 0.000000 0.000000 11 s 0.797700 0.256875 1.000000 0.000000 0.000000 11 s 0.258100 0.497368 0.000000 1.000000 0.000000 11 s 0.089890 0.296133 0.000000 0.000000 1.000000 11 s 0.023630 1.000000 11 p 2.292000 1.000000 11 p 0.838000 1.000000 11 p 0.292000 1.000000 11 p 0.084800 1.000000 11 d 2.062000 0.577350 11 d 0.662000 0.577350 11 d 0.190000 0.577350 11 f 1.397000 0.258199 11 f 0.360000 0.258199 12 s 82.640000 0.002006 0.000000 0.000000 0.000000 12 s 12.410000 0.015343 0.000000 0.000000 0.000000 12 s 2.824000 0.075579 0.000000 0.000000 0.000000 12 s 0.797700 0.256875 1.000000 0.000000 0.000000 12 s 0.258100 0.497368 0.000000 1.000000 0.000000 12 s 0.089890 0.296133 0.000000 0.000000 1.000000 12 s 0.023630 1.000000 12 p 2.292000 1.000000 12 p 0.838000 1.000000 12 p 0.292000 1.000000 12 p 0.084800 1.000000 12 d 2.062000 0.577350 12 d 0.662000 0.577350 12 d 0.190000 0.577350 12 f 1.397000 0.258199 12 f 0.360000 0.258199 13 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 13 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 13 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 13 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 13 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 13 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 13 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 13 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 13 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 13 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 13 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 13 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 13 s 0.069590 1.000000 13 p 63.420000 0.006044 0.000000 0.000000 0.000000 13 p 14.660000 0.041799 0.000000 0.000000 0.000000 13 p 4.459000 0.161143 0.000000 0.000000 0.000000 13 p 1.531000 0.356731 1.000000 0.000000 0.000000 13 p 0.530200 0.448309 0.000000 1.000000 0.000000 13 p 0.175000 0.244940 0.000000 0.000000 1.000000 13 p 0.053480 1.000000 13 d 3.775000 0.577350 13 d 1.300000 0.577350 13 d 0.444000 0.577350 13 d 0.154000 0.577350 13 f 2.666000 0.258199 13 f 0.859000 0.258199 13 f 0.324000 0.258199 13 g 1.846000 0.097590 13 g 0.714000 0.097590 14 s 82.640000 0.002006 0.000000 0.000000 0.000000 14 s 12.410000 0.015343 0.000000 0.000000 0.000000 14 s 2.824000 0.075579 0.000000 0.000000 0.000000 14 s 0.797700 0.256875 1.000000 0.000000 0.000000 14 s 0.258100 0.497368 0.000000 1.000000 0.000000 14 s 0.089890 0.296133 0.000000 0.000000 1.000000 14 s 0.023630 1.000000 14 p 2.292000 1.000000 14 p 0.838000 1.000000 14 p 0.292000 1.000000 14 p 0.084800 1.000000 14 d 2.062000 0.577350 14 d 0.662000 0.577350 14 d 0.190000 0.577350 14 f 1.397000 0.258199 14 f 0.360000 0.258199 15 s 82.640000 0.002006 0.000000 0.000000 0.000000 15 s 12.410000 0.015343 0.000000 0.000000 0.000000 15 s 2.824000 0.075579 0.000000 0.000000 0.000000 15 s 0.797700 0.256875 1.000000 0.000000 0.000000 15 s 0.258100 0.497368 0.000000 1.000000 0.000000 15 s 0.089890 0.296133 0.000000 0.000000 1.000000 15 s 0.023630 1.000000 15 p 2.292000 1.000000 15 p 0.838000 1.000000 15 p 0.292000 1.000000 15 p 0.084800 1.000000 15 d 2.062000 0.577350 15 d 0.662000 0.577350 15 d 0.190000 0.577350 15 f 1.397000 0.258199 15 f 0.360000 0.258199 16 s 61420.000000 0.000090 -0.000020 0.000000 0.000000 0.000000 16 s 9199.000000 0.000698 -0.000159 0.000000 0.000000 0.000000 16 s 2091.000000 0.003664 -0.000829 0.000000 0.000000 0.000000 16 s 590.900000 0.015218 -0.003508 0.000000 0.000000 0.000000 16 s 192.300000 0.052423 -0.012156 0.000000 0.000000 0.000000 16 s 69.320000 0.145921 -0.036261 0.000000 0.000000 0.000000 16 s 26.970000 0.305258 -0.082992 0.000000 0.000000 0.000000 16 s 11.100000 0.398508 -0.152090 0.000000 0.000000 0.000000 16 s 4.682000 0.216980 -0.115331 0.000000 0.000000 0.000000 16 s 1.428000 0.017594 0.288979 1.000000 0.000000 0.000000 16 s 0.554700 -0.002502 0.586128 0.000000 1.000000 0.000000 16 s 0.206700 0.000954 0.277624 0.000000 0.000000 1.000000 16 s 0.069590 1.000000 16 p 63.420000 0.006044 0.000000 0.000000 0.000000 16 p 14.660000 0.041799 0.000000 0.000000 0.000000 16 p 4.459000 0.161143 0.000000 0.000000 0.000000 16 p 1.531000 0.356731 1.000000 0.000000 0.000000 16 p 0.530200 0.448309 0.000000 1.000000 0.000000 16 p 0.175000 0.244940 0.000000 0.000000 1.000000 16 p 0.053480 1.000000 16 d 3.775000 0.577350 16 d 1.300000 0.577350 16 d 0.444000 0.577350 16 d 0.154000 0.577350 16 f 2.666000 0.258199 16 f 0.859000 0.258199 16 f 0.324000 0.258199 16 g 1.846000 0.097590 16 g 0.714000 0.097590 17 s 82.640000 0.002006 0.000000 0.000000 0.000000 17 s 12.410000 0.015343 0.000000 0.000000 0.000000 17 s 2.824000 0.075579 0.000000 0.000000 0.000000 17 s 0.797700 0.256875 1.000000 0.000000 0.000000 17 s 0.258100 0.497368 0.000000 1.000000 0.000000 17 s 0.089890 0.296133 0.000000 0.000000 1.000000 17 s 0.023630 1.000000 17 p 2.292000 1.000000 17 p 0.838000 1.000000 17 p 0.292000 1.000000 17 p 0.084800 1.000000 17 d 2.062000 0.577350 17 d 0.662000 0.577350 17 d 0.190000 0.577350 17 f 1.397000 0.258199 17 f 0.360000 0.258199 18 s 82.640000 0.002006 0.000000 0.000000 0.000000 18 s 12.410000 0.015343 0.000000 0.000000 0.000000 18 s 2.824000 0.075579 0.000000 0.000000 0.000000 18 s 0.797700 0.256875 1.000000 0.000000 0.000000 18 s 0.258100 0.497368 0.000000 1.000000 0.000000 18 s 0.089890 0.296133 0.000000 0.000000 1.000000 18 s 0.023630 1.000000 18 p 2.292000 1.000000 18 p 0.838000 1.000000 18 p 0.292000 1.000000 18 p 0.084800 1.000000 18 d 2.062000 0.577350 18 d 0.662000 0.577350 18 d 0.190000 0.577350 18 f 1.397000 0.258199 18 f 0.360000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 0.00 2.872302451 -0.739837226 2.587473481 2 H11 0.00 1.114872273 -1.362093804 2.841067168 3 H12 0.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 0.00 -2.162538326 -2.356006597 -2.556372368 14 H51 0.00 -0.415921161 -1.962442786 -2.953335797 15 H52 0.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 30.49585626 Eigenvalues of metric 1 0.475E-05 0.619E-05 0.887E-05 0.966E-05 0.108E-04 0.117E-04 0.136E-04 0.153E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -273.25790500278327 30.495856260110138 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVQZ selected for orbital group 1 Library entry O P aug-cc-pVQZ selected for orbital group 1 Library entry O D aug-cc-pVQZ selected for orbital group 1 Library entry O F aug-cc-pVQZ selected for orbital group 1 Library entry O G aug-cc-pVQZ selected for orbital group 1 Library entry H S aug-cc-pVQZ selected for orbital group 2 Library entry H P aug-cc-pVQZ selected for orbital group 2 Library entry H D aug-cc-pVQZ selected for orbital group 2 Library entry H F aug-cc-pVQZ selected for orbital group 2 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 O1 0.00 2.872302451 -0.739837226 2.587473481 2 H11 0.00 1.114872273 -1.362093804 2.841067168 3 H12 0.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 0.00 -2.162538326 -2.356006597 -2.556372368 14 H51 0.00 -0.415921161 -1.962442786 -2.953335797 15 H52 0.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 1392 NUMBER OF SYMMETRY AOS: 1134 NUMBER OF CONTRACTIONS: 1032 (1032A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 30.49585626 Eigenvalues of metric 1 0.475E-05 0.619E-05 0.887E-05 0.966E-05 0.108E-04 0.117E-04 0.136E-04 0.153E-04 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 46.10 500 610 700 900 950 970 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 21 907.17 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 700 2100 5100 9000 9001 BASIS BASIS BASIS BASIS BASIS GEOM RHF EMBED MO POTENTIA CHANGE-E 5000 PROJECT 4 2 8.53 8000 8001 PROGRAMS * TOTAL INT IBBA HF INT CCSD HF INT IBBA HF INT CPU TIMES * 517840.82 6.45 0.71 27108.67 6.26 12487.87 1788.29 1.30 0.72 26879.60 6.16 REAL TIME * 518283.59 SEC DISK USED * 4.72 GB SF USED * 772.34 MB GA USED * 0.05 MB (max) 0.02 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) INTEGRAL THRESHOLDS: 1.00E-12 (Initial) 1.00E-12 (Final) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-11 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -456.43691766 176.156089 1.10113 0.50336 0.43468 0 3653.3 3656.7 start 2 0.000D+00 0.957D-07 -456.43691770 176.156082 1.10112 0.50336 0.43467 0 2440.4 6097.1 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.436917703807 Nuclear energy -273.25790500 One-electron energy -271.25705390 Two-electron energy 88.07804120 Projector correction -0.4330E-08 Virial quotient -3.00356149 !RHF STATE 1.1 Dipole moment 1.10112475 0.50335806 0.43467488 Dipole moment /Debye 2.79859664 1.27932478 1.10476099 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.577120 -20.561776 -1.364508 -1.348526 -0.731222 -0.714646 -0.607816 -0.594272 -0.533279 -0.517321 11.1 12.1 0.019792 0.031041 HOMO 10.1 -0.517321 = -14.0770eV LUMO 11.1 0.019792 = 0.5386eV LUMO-HOMO 0.537113 = 14.6156eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 46.10 500 610 700 900 950 970 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 22 928.62 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 700 2100 5100 9000 9001 BASIS BASIS BASIS BASIS BASIS GEOM RHF EMBED MO POTENTIA CHANGE-E 5000 2101 PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD HF INT IBBA HF CPU TIMES * 523941.78 6100.96 6.45 0.71 27108.67 6.26 12487.87 1788.29 1.30 0.72 26879.60 REAL TIME * 524385.21 SEC DISK USED * 4.72 GB SF USED * 772.34 MB GA USED * 0.05 MB (max) 0.02 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(13) = -456.43691770 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Integral-direct implementation by R. Lindh, M. Schuetz, and H.-J. Werner, 1997 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 1022 (1022 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 8176 Number of doubly external CSFs: 33427576 Total number of CSFs: 33435753 Length of J-op integral file: 0.00 MB Length of K-op integral file: 73.20 MB Length of 3-ext integral record: 0.00 MB Integral thresholds in DTRAF: 1.0D-11 (AO) 1.0D-11 (SO) 1.0D-12 (PROD) Paging enabled Number of operators formed in this pass: 36 Memory needed by dtraf: 21.72 MW Disk space for bucket sort: 172.70 MW D2EXT transformation finished. Total time: 12397.96 sec (Integrals: 0.00 sec, Transformation: 12395.40 sec, Sort: 2.54 sec) Reference energy: -456.43691769 MP2 singlet pair energy: -0.36817834 MP2 triplet pair energy: -0.20080211 MP2 correlation energy: -0.56898045 MP2 total energy: -457.00589815 SCS-MP2 correlation energy: -0.56675754 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -457.00367524 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12398512 -0.57256078 -457.00947848 -0.00358033 0.00707509 0.13D-02 0.18D-02 1 1 24291.31 11853.55 2 1.13033368 -0.57304768 -457.00996538 -0.00048690 -0.00904161 0.21D-04 0.20D-03 2 2 48712.95 18162.60 3 1.13266947 -0.57316394 -457.01008164 -0.00011626 -0.00178934 0.11D-04 0.98D-05 3 3 73122.70 20261.51 4 1.13337838 -0.57316609 -457.01008379 -0.00000215 -0.00035782 0.64D-06 0.96D-06 4 4 97602.51 21328.26 5 1.13352002 -0.57316214 -457.01007984 0.00000395 -0.00005115 0.18D-06 0.63D-07 5 5121495.60 21850.91 6 1.13356518 -0.57315801 -457.01007571 0.00000413 -0.00001168 0.18D-07 0.45D-08 6 6145294.82 22183.15 7 1.13357353 -0.57315756 -457.01007525 0.00000045 -0.00000064 0.16D-08 0.73D-09 6 1169229.43 22440.80 8 1.13357553 -0.57315744 -457.01007513 0.00000012 0.00000003 0.23D-09 0.89D-10 6 2193143.76 22632.04 Norm of t1 vector: 0.04701625 S-energy: -0.00000021 T1 diagnostic: 0.00831138 D1 diagnostic: 0.01762713 RESULTS ======= Reference energy -456.436917694909 CCSD singlet pair energy -0.394578512397 CCSD triplet pair energy -0.178578716583 CCSD correlation energy -0.573157438117 !CCSD total energy -457.010075133026 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 12442.37 5.71 12448.08 12463.50 CCSD iterations 180703.63 118.87 180822.50 181036.22 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 96841143 Max. memory used in ccsd: 125959087 Max. memory used in cckext: 88107127 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 523.69 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 22 928.62 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 700 2100 5100 9000 9001 BASIS BASIS BASIS BASIS BASIS GEOM RHF EMBED MO POTENTIA CHANGE-E 5000 2101 PROJECT RHF PROGRAMS * TOTAL CCSD HF INT IBBA HF INT CCSD HF INT IBBA CPU TIMES * 717089.37 193147.48 6100.96 6.45 0.71 27108.67 6.26 12487.87 1788.29 1.30 0.72 REAL TIME * 717894.20 SEC DISK USED * 11.25 GB SF USED * 2.90 GB GA USED * 0.05 MB (max) 0.02 MB (current) ********************************************************************************************************************************** SETTING FINAL(13) = -457.01007513 AU SETTING CORRECT(13) = 0.00000002 AU SETTING FINAL_CORRECT(13) = -457.01007511 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DEN CANONICAL CORRECT FINAL_CORRECT 2.50D-02 -456.4369177 -6.63981083D-02 -456.9987722 6.00D-03 -456.4369177 -5.02072591D-02 -457.0011400 5.00D-03 -456.4369177 -4.64648656D-02 -457.0019977 4.00D-03 -456.4369177 -3.43775493D-02 -457.0035813 3.00D-03 -456.4369177 -2.36738572D-02 -457.0053634 2.00D-03 -456.4369177 -1.92147414D-02 -457.0059731 1.00D-03 -456.4369177 -2.99314352D-03 -457.0092121 8.00D-04 -456.4369177 -2.49333138D-03 -457.0092872 6.00D-04 -456.4369177 -2.25008123D-03 -457.0093419 4.00D-04 -456.4369177 -6.52216489D-04 -457.0095410 2.00D-04 -456.4369177 -6.12930383D-04 -457.0095558 4.00D-05 -456.4369177 -4.41878782D-04 -457.0097100 0.00D+00 -456.4369177 2.46715786D-08 -457.0100751 CCSD/aug-cc-pVQZ energy= -457.010075133026 CCSD HF-SCF HF-SCF CCSD HF-SCF HF-SCF CCSD HF-SCF -457.01007513 -456.43691770 -456.43691768 -457.00926812 -456.43647580 -456.43691768 -457.00894287 -456.43630475 ********************************************************************************************************************************** Variable memory released