Primary working directories : /tmp/sb13343 Secondary working directories : /tmp/sb13343 Wavefunction directory : /users/sb13343/wfu/ Main file repository : /tmp/sb13343/ SHA1 : e0eacf402f6c74c3854d039c01be3bbbf0fd2b52 NAME : 2099.9.e0eacf4 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-3-3.local 4 Number of processes for MPI-2 version of Molpro: nprocs(total)= 5 nprocs(compute)= 4 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,500,mw nosym DEN=[0.025,0.006,0.005,0.004,0.003,0.002,0.001,0.0008,0.0006,0.0004,0.0002,0.00008,0.00006,0.00004,0.00002,0.00001,0.0000075,0.000005,0.0000025,0.000001,0.0] DO i=1,#DEN Basis=avtz 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, O4,H41,H42,O6,H61,H62} {HF;noenest;wf,20} dft_prime(i)=energy {CCSD(T);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 (856), CPU time= 0.02 sec Commands initialized (675), CPU time= 0.13 sec, 540 directives. Default parameters read. Elapsed time= 1.91 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2099.9 linked Oct 15 2014 14:24:12 ********************************************************************************************************************************** LABEL * 64 bit mpp version DATE: 23-Oct-14 TIME: 13:28:55 ********************************************************************************************************************************** SHA1: e0eacf402f6c74c3854d039c01be3bbbf0fd2b52 ********************************************************************************************************************************** Variable memory set to 500000000 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) = 0.00008000 SETTING DEN(13) = 0.00006000 SETTING DEN(14) = 0.00004000 SETTING DEN(15) = 0.00002000 SETTING DEN(16) = 0.00001000 SETTING DEN(17) = 0.00000750 SETTING DEN(18) = 0.00000500 SETTING DEN(19) = 0.00000250 SETTING DEN(20) = 0.00000100 SETTING DEN(21) = 0.00000000 DO I = 1.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.725 MB (compressed) written to integral file ( 40.7%) Node minimum: 9602.073 MB, node maximum: 10851.713 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 1186.58 SEC, REAL TIME: 1503.94 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 146516 RECORDS. CPU TIME: 161.45 SEC, REAL TIME: 1458.50 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER PROGRAMS * TOTAL INT CPU TIMES * 1555.85 1553.91 REAL TIME * 3253.55 SEC DISK USED * 158.84 GB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486779 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 4 6.85 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL HF INT CPU TIMES * 2554.38 998.52 1553.91 REAL TIME * 4759.10 SEC DISK USED * 159.02 GB SF USED * 1.22 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(1) = -456.40538749 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 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 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 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 4 9.30 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL IBBA HF INT CPU TIMES * 2555.00 0.63 998.52 1553.91 REAL TIME * 4760.38 SEC DISK USED * 159.02 GB SF USED * 1.22 MB GA USED * 0.01 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: O4 H41 H42 O6 H61 H62 MOs in active region: 4.1 5.1 7.1 12.1 15.1 18.1 22.1 24.1 27.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment 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 =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.49344868 Mulliken net orbital population of active AOs = 0.10912207 Mulliken net opbital population on environment AOs = 21.38432661 Functions with sufficent density 1- 20 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 21- 40 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 41- 60 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 61- 80 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 81-100 357 358 359 360 361 362 363 364 365 366 367 368 461 462 463 464 465 466 467 468 101-120 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 121-140 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 141-160 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 161-180 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 181-184 549 550 551 552 Keeping basis centres : 10 [O] 11 [H] 12 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 21- 40 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 41- 60 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 61- 80 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 81-100 357 358 359 360 361 362 363 364 365 366 367 368 461 462 463 464 465 466 467 468 101-120 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 121-140 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 141-160 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 161-180 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 181-184 549 550 551 552 Number of functions is being trimmed from 552 to 184 Trimmed basis set is: Basis set: RE-BASIS Basis size: 184 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 O4 8.00 -3.602349006 2.328401478 -0.006999546 2 H41 1.00 -1.900905744 3.072173114 -0.060459898 3 H42 1.00 -4.756064600 3.726008905 -0.126609761 4 O6 8.00 -1.929325336 -2.162116917 2.694734336 5 H61 1.00 -2.073694742 -2.741486160 0.942434764 6 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.857676891 1-3 1.816224874 4-5 1.851233382 4-6 1.830678416 ( 0.983040276) ( 0.961104813) ( 0.979630518) ( 0.968753298) Bond angles 2-1-3 105.77218906 5-4-6 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 242 NUMBER OF SYMMETRY AOS: 216 NUMBER OF CONTRACTIONS: 184 ( 184A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.235E-03 0.321E-03 0.348E-03 0.394E-03 0.918E-03 0.110E-02 0.138E-02 0.160E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 644.350 MB (compressed) written to integral file ( 47.2%) Node minimum: 143.393 MB, node maximum: 177.471 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 36218560. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15989512 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 170587420. AND WROTE 34160436. INTEGRALS IN 98 RECORDS. CPU TIME: 12.56 SEC, REAL TIME: 16.02 SEC SORT2 READ 136712901. AND WROTE 144848710. INTEGRALS IN 2688 RECORDS. CPU TIME: 2.43 SEC, REAL TIME: 10.32 SEC Node minimum: 36205795. Node maximum: 36218560. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -267.66633157502338 36.399819670643168 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 O4 8.00 -3.602349006 2.328401478 -0.006999546 2 H41 1.00 -1.900905744 3.072173114 -0.060459898 3 H42 1.00 -4.756064600 3.726008905 -0.126609761 4 O6 8.00 -1.929325336 -2.162116917 2.694734336 5 H61 1.00 -2.073694742 -2.741486160 0.942434764 6 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.857676891 1-3 1.816224874 4-5 1.851233382 4-6 1.830678416 ( 0.983040276) ( 0.961104813) ( 0.979630518) ( 0.968753298) Bond angles 2-1-3 105.77218906 5-4-6 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 242 NUMBER OF SYMMETRY AOS: 216 NUMBER OF CONTRACTIONS: 184 ( 184A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.235E-03 0.321E-03 0.348E-03 0.394E-03 0.918E-03 0.110E-02 0.138E-02 0.160E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 644.350 MB (compressed) written to integral file ( 47.2%) Node minimum: 139.198 MB, node maximum: 177.209 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 36218560. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15989512 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 170587420. AND WROTE 34160436. INTEGRALS IN 98 RECORDS. CPU TIME: 8.31 SEC, REAL TIME: 10.93 SEC SORT2 READ 136712901. AND WROTE 144848710. INTEGRALS IN 2704 RECORDS. CPU TIME: 1.54 SEC, REAL TIME: 11.04 SEC Node minimum: 36205795. Node maximum: 36218560. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 8.66 500 610 700 702 900 950 970 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 26.75 700 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 PROGRAMS * TOTAL INT IBBA HF INT CPU TIMES * 2696.05 13.52 0.63 998.52 1553.91 REAL TIME * 4962.09 SEC DISK USED * 159.02 GB SF USED * 1.22 MB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -448.00083977 171.977763 -10.98684 7.09831 2.44853 0 start 2 0.000D+00 0.678D-01 -451.68955863 202.263649 6.93486 -10.18650 3.54665 1 diag 3 0.755D+00 0.493D-01 -455.85444472 192.016995 -0.00314 2.01435 -2.07335 2 diag 4 0.656D-01 0.191D-01 -456.29235369 188.727635 0.22248 1.59357 -1.26614 3 diag 5 0.450D-01 0.326D-02 -456.30767933 189.025764 0.27910 1.38696 -1.21082 4 diag 6 0.115D-01 0.731D-03 -456.30944077 189.190893 0.30297 1.33411 -1.17867 5 diag 7 0.368D-02 0.215D-03 -456.30959737 189.135114 0.31015 1.31126 -1.16627 6 diag 8 0.900D-03 0.655D-04 -456.30961242 189.168340 0.30782 1.30845 -1.16242 7 orth 9 0.309D-03 0.195D-04 -456.30961356 189.158592 0.30848 1.30685 -1.16157 8 diag 10 0.528D-04 0.475D-05 -456.30961361 189.160276 0.30829 1.30674 -1.16139 9 diag 11 0.106D-04 0.104D-05 -456.30961363 189.160341 0.30830 1.30668 -1.16136 9 diag 12 0.346D-05 0.219D-06 -456.30961362 189.160329 0.30830 1.30667 -1.16135 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.309613621353 Nuclear energy -267.66633158 One-electron energy -283.22356347 Two-electron energy 94.58016451 Projector correction 0.1169E-03 Virial quotient -2.99546412 !RHF STATE 1.1 Dipole moment 0.30830109 1.30667177 -1.16134952 Dipole moment /Debye 0.78357188 3.32101083 -2.95166272 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.519457 -20.471388 -1.324775 -1.296335 -0.692322 -0.653956 -0.577200 -0.542857 -0.487829 -0.465500 11.1 12.1 0.054050 0.131138 HOMO 10.1 -0.465500 = -12.6669eV LUMO 11.1 0.054050 = 1.4708eV LUMO-HOMO 0.519550 = 14.1377eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 8.66 500 610 700 702 900 950 970 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 27.54 700 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 * 2709.42 13.37 13.52 0.63 998.52 1553.91 REAL TIME * 4980.10 SEC DISK USED * 159.02 GB SF USED * 1.22 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(1) = -456.30961362 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 174 ( 174 ) 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: 1392 Number of doubly external CSFs: 969528 Total number of CSFs: 970921 Length of J-op integral file: 0.00 MB Length of K-op integral file: 2.34 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 58.44 Mwords without degradation in triples Integral transformation finished. Total CPU: 28.03 sec, npass= 1 Memory used: 30.98 MW Reference energy: -456.30973054 MP2 singlet pair energy: -0.32763152 MP2 triplet pair energy: -0.18845072 MP2 correlation energy: -0.51608224 MP2 total energy: -456.82581278 SCS-MP2 correlation energy: -0.51041605 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.82014659 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.11485810 -0.52711198 -456.83684253 -0.01102974 -0.00192978 0.12D-02 0.14D-02 1 1 37.98 10.76 2 1.12062401 -0.52780607 -456.83753662 -0.00069409 -0.00816502 0.19D-04 0.16D-03 2 2 48.29 10.77 3 1.12250289 -0.52788885 -456.83761939 -0.00008277 -0.00135673 0.14D-04 0.65D-05 3 3 59.15 10.96 4 1.12311067 -0.52788441 -456.83761495 0.00000444 -0.00029252 0.87D-06 0.73D-06 4 4 69.72 11.00 5 1.12324151 -0.52787947 -456.83761001 0.00000494 -0.00003895 0.27D-06 0.51D-07 5 5 80.82 11.12 6 1.12329090 -0.52787522 -456.83760576 0.00000425 -0.00000896 0.28D-07 0.55D-08 6 6 92.41 11.31 7 1.12330233 -0.52787481 -456.83760535 0.00000041 -0.00000072 0.29D-08 0.11D-08 6 2 104.39 11.51 8 1.12330469 -0.52787469 -456.83760523 0.00000011 -0.00000002 0.51D-09 0.17D-09 6 1 115.24 11.50 Norm of t1 vector: 0.04775029 S-energy: -0.00000000 T1 diagnostic: 0.00844114 D1 diagnostic: 0.01922804 Total CPU time for triples: 163.88 sec RESULTS ======= Reference energy -456.309730542246 CCSD singlet pair energy -0.357133950611 CCSD triplet pair energy -0.170740738879 CCSD correlation energy -0.527874691659 Triples (T) contribution -0.015361284380 Total correlation energy -0.543235976039 CCSD total energy -456.837605233904 CCSD[T] energy -456.853408978978 CCSD-T energy -456.852719295989 !CCSD(T) total energy -456.852966518285 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 28.20 2.89 31.09 32.61 CCSD iterations 87.08 3.62 90.70 92.21 Triples 163.88 1.50 165.38 165.66 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 2916633 Max. memory used in ccsd: 3741905 Max. memory used in cckext: 2729719 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 193.46 500 610 700 702 900 950 970 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 27.54 700 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(T) HF INT IBBA HF INT CPU TIMES * 2988.65 279.22 13.37 13.52 0.63 998.52 1553.91 REAL TIME * 5270.93 SEC DISK USED * 159.30 GB SF USED * 271.85 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(1) = -456.85296652 AU SETTING CORRECT(1) = -0.09577387 AU SETTING FINAL_CORRECT(1) = -456.94874038 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 2.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) 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 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.725 MB (compressed) written to integral file ( 40.7%) Node minimum: 9711.649 MB, node maximum: 10483.139 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 1092.07 SEC, REAL TIME: 1383.26 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 148796 RECORDS. CPU TIME: 96.01 SEC, REAL TIME: 1466.13 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.24 500 610 702 700 900 950 970 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 26.52 1000 520 4100 1001 9001 700 BASIS MCVARS EMBED MO BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 4398.22 1409.55 279.22 13.37 13.52 0.63 998.52 1553.91 REAL TIME * 8441.58 SEC DISK USED * 160.17 GB SF USED * 271.85 MB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.24 500 610 702 700 900 950 970 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 33.17 1000 520 4100 1001 9001 700 2100 BASIS MCVARS EMBED MO BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 5310.91 912.64 1409.55 279.22 13.37 13.52 0.63 998.52 1553.91 REAL TIME * 9697.02 SEC DISK USED * 160.17 GB SF USED * 271.85 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(2) = -456.40538749 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 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 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 19.24 500 610 702 700 900 950 970 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 35.62 1000 520 4100 1001 9001 700 2100 BASIS MCVARS EMBED MO BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 5314.05 3.12 912.64 1409.55 279.22 13.37 13.52 0.63 998.52 1553.91 REAL TIME * 9701.30 SEC DISK USED * 160.17 GB SF USED * 271.85 MB GA USED * 0.01 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: O4 H41 H42 O6 H61 H62 MOs in active region: 4.1 5.1 7.1 12.1 15.1 18.1 22.1 24.1 27.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment 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 =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.49344868 Mulliken net orbital population of active AOs = 0.10912207 Mulliken net opbital population on environment AOs = 21.38432661 Functions with sufficent density 1- 20 5 6 47 57 97 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 21- 40 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 41- 60 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 61- 80 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 81-100 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 373 440 461 101-120 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 121-140 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 141-160 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 161-180 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 181-191 542 543 544 545 546 547 548 549 550 551 552 Keeping basis centres : 1 [O] 2 [H] 4 [O] 10 [O] 11 [H] 12 [H] 13 [O] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 5 6 7 8 47 57 58 59 97 277 278 279 280 281 282 283 284 285 286 287 21- 40 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 41- 60 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 61- 80 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 81-100 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 101-120 368 373 440 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 121-140 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 141-160 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 161-180 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 181-195 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 Number of functions is being trimmed from 552 to 195 Trimmed basis set is: Basis set: RE-BASIS Basis size: 195 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 0.073760 1.000000 1 p 34.460000 0.015928 1 p 7.749000 0.099740 1 p 2.280000 0.310492 1 p 0.715600 0.491026 1 p 0.214000 0.336337 2 s 33.870000 0.006068 2 s 5.095000 0.045308 2 s 1.159000 0.202822 2 s 0.325800 0.503903 2 s 0.102700 0.383421 2 p 0.102000 1.000000 3 s 0.073760 1.000000 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 0.073760 1.000000 8 s 33.870000 0.000000 8 s 5.095000 0.000000 8 s 1.159000 0.000000 8 s 0.325800 0.000000 8 s 0.102700 1.000000 9 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 9 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 9 s 522.400000 0.020243 -0.004636 0.000000 0.000000 9 s 147.300000 0.079181 -0.018724 0.000000 0.000000 9 s 47.550000 0.230687 -0.058463 0.000000 0.000000 9 s 16.760000 0.433118 -0.136463 0.000000 0.000000 9 s 6.207000 0.350260 -0.175740 0.000000 0.000000 9 s 1.752000 0.042728 0.160934 1.000000 0.000000 9 s 0.688200 -0.008154 0.603418 0.000000 0.000000 9 s 0.238400 0.002381 0.378765 0.000000 1.000000 9 s 0.073760 1.000000 9 p 34.460000 0.015928 0.000000 0.000000 9 p 7.749000 0.099740 0.000000 0.000000 9 p 2.280000 0.310492 0.000000 0.000000 9 p 0.715600 0.491026 1.000000 0.000000 9 p 0.214000 0.336337 0.000000 1.000000 9 p 0.059740 1.000000 9 d 2.314000 0.577350 9 d 0.645000 0.577350 9 d 0.214000 0.577350 9 f 1.428000 0.258199 9 f 0.500000 0.258199 10 s 33.870000 0.006068 0.000000 0.000000 10 s 5.095000 0.045308 0.000000 0.000000 10 s 1.159000 0.202822 0.000000 0.000000 10 s 0.325800 0.503903 1.000000 0.000000 10 s 0.102700 0.383421 0.000000 1.000000 10 s 0.025260 1.000000 10 p 1.407000 1.000000 10 p 0.388000 1.000000 10 p 0.102000 1.000000 10 d 1.057000 0.577350 10 d 0.247000 0.577350 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 O4 8.00 -3.602349006 2.328401478 -0.006999546 5 H41 1.00 -1.900905744 3.072173114 -0.060459898 6 H42 1.00 -4.756064600 3.726008905 -0.126609761 7 O5 0.00 -2.162538326 -2.356006597 -2.556372368 8 H52 0.00 -2.946419399 -0.715571253 -2.334524191 9 O6 8.00 -1.929325336 -2.162116917 2.694734336 10 H61 1.00 -2.073694742 -2.741486160 0.942434764 11 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1- 2 1.881508394 4- 5 1.857676891 4- 6 1.816224874 7- 8 1.831587909 9-10 1.851233382 ( 0.995651364) ( 0.983040276) ( 0.961104813) ( 0.969234581) ( 0.979630518) 9-11 1.830678416 ( 0.968753298) Bond angles 5- 4- 6 105.77218906 10- 9-11 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 273 NUMBER OF SYMMETRY AOS: 247 NUMBER OF CONTRACTIONS: 195 ( 195A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.197E-03 0.284E-03 0.324E-03 0.352E-03 0.596E-03 0.843E-03 0.111E-02 0.124E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 807.666 MB (compressed) written to integral file ( 47.6%) Node minimum: 182.452 MB, node maximum: 211.812 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 45649012. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15989512 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 212399138. AND WROTE 43421467. INTEGRALS IN 126 RECORDS. CPU TIME: 10.33 SEC, REAL TIME: 14.45 SEC SORT2 READ 173527787. AND WROTE 182605605. INTEGRALS IN 3108 RECORDS. CPU TIME: 2.05 SEC, REAL TIME: 14.44 SEC Node minimum: 45644235. Node maximum: 45658568. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -267.66633157501201 36.399819670643168 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 O4 8.00 -3.602349006 2.328401478 -0.006999546 5 H41 1.00 -1.900905744 3.072173114 -0.060459898 6 H42 1.00 -4.756064600 3.726008905 -0.126609761 7 O5 0.00 -2.162538326 -2.356006597 -2.556372368 8 H52 0.00 -2.946419399 -0.715571253 -2.334524191 9 O6 8.00 -1.929325336 -2.162116917 2.694734336 10 H61 1.00 -2.073694742 -2.741486160 0.942434764 11 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1- 2 1.881508394 4- 5 1.857676891 4- 6 1.816224874 7- 8 1.831587909 9-10 1.851233382 ( 0.995651364) ( 0.983040276) ( 0.961104813) ( 0.969234581) ( 0.979630518) 9-11 1.830678416 ( 0.968753298) Bond angles 5- 4- 6 105.77218906 10- 9-11 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 273 NUMBER OF SYMMETRY AOS: 247 NUMBER OF CONTRACTIONS: 195 ( 195A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.197E-03 0.284E-03 0.324E-03 0.352E-03 0.596E-03 0.843E-03 0.111E-02 0.124E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 807.404 MB (compressed) written to integral file ( 47.6%) Node minimum: 119.800 MB, node maximum: 277.086 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 45649012. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15989512 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 212399138. AND WROTE 43421467. INTEGRALS IN 126 RECORDS. CPU TIME: 10.86 SEC, REAL TIME: 14.74 SEC SORT2 READ 173527787. AND WROTE 182605605. INTEGRALS IN 2140 RECORDS. CPU TIME: 2.19 SEC, REAL TIME: 8.05 SEC Node minimum: 45644235. Node maximum: 45658568. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 8.83 500 610 700 702 900 950 970 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 45.83 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 PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 5478.81 18.70 3.12 912.64 1409.55 279.22 13.37 13.52 0.63 998.52 1553.91 REAL TIME * 9928.67 SEC DISK USED * 160.17 GB SF USED * 271.85 MB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -448.62703383 156.856359 -14.20827 -1.62790 5.68320 0 start 2 0.000D+00 0.635D-01 -454.46619045 213.917042 0.37204 2.04754 -1.92596 1 diag 3 0.106D+01 0.426D-01 -456.31217098 188.601028 0.40418 1.34399 -1.33927 2 diag 4 0.406D-01 0.472D-02 -456.34241539 188.938740 0.02447 1.33579 -1.14961 3 diag 5 0.569D-02 0.863D-03 -456.34368969 188.563268 0.06927 1.29382 -1.14951 4 diag 6 0.142D-02 0.259D-03 -456.34383623 188.703145 0.06500 1.29091 -1.14617 5 diag 7 0.528D-03 0.588D-04 -456.34384817 188.690790 0.06629 1.28715 -1.14465 6 diag 8 0.121D-03 0.172D-04 -456.34384885 188.692875 0.06622 1.28685 -1.14406 7 orth 9 0.264D-04 0.611D-05 -456.34384896 188.691494 0.06610 1.28657 -1.14386 8 diag 10 0.103D-04 0.866D-06 -456.34384898 188.691580 0.06607 1.28656 -1.14382 9 diag 11 0.206D-05 0.183D-06 -456.34384894 188.691639 0.06607 1.28656 -1.14382 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.343848943590 Nuclear energy -267.66633158 One-electron energy -283.02336215 Two-electron energy 94.34581971 Projector correction 0.2507E-04 Virial quotient -2.99915603 !RHF STATE 1.1 Dipole moment 0.06606994 1.28655921 -1.14382262 Dipole moment /Debye 0.16792204 3.26989317 -2.90711669 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.525569 -20.506841 -1.329457 -1.315776 -0.696545 -0.670979 -0.586178 -0.555399 -0.494781 -0.484336 11.1 12.1 0.046949 0.070874 HOMO 10.1 -0.484336 = -13.1795eV LUMO 11.1 0.046949 = 1.2775eV LUMO-HOMO 0.531285 = 14.4570eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 8.83 500 610 700 702 900 950 970 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 46.70 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(T) HF INT IBBA HF CPU TIMES * 5494.20 15.38 18.70 3.12 912.64 1409.55 279.22 13.37 13.52 0.63 998.52 REAL TIME * 9956.67 SEC DISK USED * 160.17 GB SF USED * 271.85 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(2) = -456.34384894 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 185 ( 185 ) 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: 1480 Number of doubly external CSFs: 1095940 Total number of CSFs: 1097421 Length of J-op integral file: 0.00 MB Length of K-op integral file: 2.61 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 69.93 Mwords without degradation in triples Integral transformation finished. Total CPU: 30.36 sec, npass= 1 Memory used: 36.67 MW Reference energy: -456.34387402 MP2 singlet pair energy: -0.33118688 MP2 triplet pair energy: -0.19104245 MP2 correlation energy: -0.52222933 MP2 total energy: -456.86610336 SCS-MP2 correlation energy: -0.51629511 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.86016914 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.11720982 -0.53231338 -456.87618740 -0.01008405 -0.00067948 0.13D-02 0.15D-02 1 1 44.22 13.95 2 1.12315397 -0.53296348 -456.87683750 -0.00065010 -0.00837436 0.19D-04 0.17D-03 2 2 58.43 14.37 3 1.12509693 -0.53305191 -456.87692593 -0.00008843 -0.00140070 0.15D-04 0.69D-05 3 3 71.85 14.25 4 1.12572100 -0.53304728 -456.87692130 0.00000463 -0.00030518 0.86D-06 0.76D-06 4 4 86.14 14.42 5 1.12585151 -0.53304267 -456.87691669 0.00000461 -0.00003898 0.27D-06 0.52D-07 5 5 102.21 14.88 6 1.12590098 -0.53303831 -456.87691234 0.00000435 -0.00000913 0.27D-07 0.56D-08 6 6 116.63 14.93 7 1.12591231 -0.53303782 -456.87691185 0.00000049 -0.00000104 0.30D-08 0.10D-08 6 1 134.11 15.39 8 1.12591478 -0.53303776 -456.87691178 0.00000006 0.00000023 0.46D-09 0.15D-09 6 2 151.91 16.01 Norm of t1 vector: 0.04841355 S-energy: -0.00000007 T1 diagnostic: 0.00855839 D1 diagnostic: 0.01930654 Total CPU time for triples: 206.94 sec RESULTS ======= Reference energy -456.343874023405 CCSD singlet pair energy -0.360739838586 CCSD triplet pair energy -0.172297845289 CCSD correlation energy -0.533037758260 Triples (T) contribution -0.015845104381 Total correlation energy -0.548882862640 CCSD total energy -456.876911781665 CCSD[T] energy -456.893221217117 CCSD-T energy -456.892498692076 !CCSD(T) total energy -456.892756886046 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 30.65 3.17 33.82 34.83 CCSD iterations 121.30 4.54 125.84 128.20 Triples 206.94 1.90 208.84 208.85 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 3270789 Max. memory used in ccsd: 4200169 Max. memory used in cckext: 3047463 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 229.61 500 610 700 702 900 950 970 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 46.70 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(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 5853.88 358.96 15.38 18.70 3.12 912.64 1409.55 279.22 13.37 13.52 0.63 REAL TIME * 10329.85 SEC DISK USED * 160.24 GB SF USED * 318.66 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(2) = -456.89275689 AU SETTING CORRECT(2) = -0.06153854 AU SETTING FINAL_CORRECT(2) = -456.95429543 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 3.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) 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 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.988 MB (compressed) written to integral file ( 40.7%) Node minimum: 9853.207 MB, node maximum: 10247.209 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 1018.61 SEC, REAL TIME: 1264.24 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 150348 RECORDS. CPU TIME: 91.57 SEC, REAL TIME: 2070.40 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.33 500 610 702 700 900 950 970 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 45.56 1000 520 4100 1001 1002 9001 700 BASIS MCVARS EMBED MO BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 7187.05 1333.16 358.96 15.38 18.70 3.12 912.64 1409.55 279.22 13.37 13.52 REAL TIME * 13989.68 SEC DISK USED * 160.77 GB SF USED * 318.66 MB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.33 500 610 702 700 900 950 970 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 52.22 1000 520 4100 1001 1002 9001 700 2100 BASIS MCVARS EMBED MO BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 8199.83 1012.71 1333.16 358.96 15.38 18.70 3.12 912.64 1409.55 279.22 13.37 REAL TIME * 15357.81 SEC DISK USED * 160.77 GB SF USED * 318.66 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(3) = -456.40538749 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 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 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 19.33 500 610 702 700 900 950 970 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 54.66 1000 520 4100 1001 1002 9001 700 2100 BASIS MCVARS EMBED MO BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 8200.81 0.99 1012.71 1333.16 358.96 15.38 18.70 3.12 912.64 1409.55 279.22 REAL TIME * 15360.04 SEC DISK USED * 160.77 GB SF USED * 318.66 MB GA USED * 0.01 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: O4 H41 H42 O6 H61 H62 MOs in active region: 4.1 5.1 7.1 12.1 15.1 18.1 22.1 24.1 27.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment 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 =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.49344868 Mulliken net orbital population of active AOs = 0.10912207 Mulliken net opbital population on environment AOs = 21.38432661 Functions with sufficent density 1- 20 5 6 47 57 97 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 21- 40 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 41- 60 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 61- 80 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 81-100 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 373 440 461 101-120 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 121-140 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 141-160 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 161-180 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 181-191 542 543 544 545 546 547 548 549 550 551 552 Keeping basis centres : 1 [O] 2 [H] 4 [O] 10 [O] 11 [H] 12 [H] 13 [O] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 5 6 7 8 47 57 58 59 97 277 278 279 280 281 282 283 284 285 286 287 21- 40 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 41- 60 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 61- 80 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 81-100 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 101-120 368 373 440 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 121-140 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 141-160 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 161-180 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 181-195 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 Number of functions is being trimmed from 552 to 195 Trimmed basis set is: Basis set: RE-BASIS Basis size: 195 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 0.073760 1.000000 1 p 34.460000 0.015928 1 p 7.749000 0.099740 1 p 2.280000 0.310492 1 p 0.715600 0.491026 1 p 0.214000 0.336337 2 s 33.870000 0.006068 2 s 5.095000 0.045308 2 s 1.159000 0.202822 2 s 0.325800 0.503903 2 s 0.102700 0.383421 2 p 0.102000 1.000000 3 s 0.073760 1.000000 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 0.073760 1.000000 8 s 33.870000 0.000000 8 s 5.095000 0.000000 8 s 1.159000 0.000000 8 s 0.325800 0.000000 8 s 0.102700 1.000000 9 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 9 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 9 s 522.400000 0.020243 -0.004636 0.000000 0.000000 9 s 147.300000 0.079181 -0.018724 0.000000 0.000000 9 s 47.550000 0.230687 -0.058463 0.000000 0.000000 9 s 16.760000 0.433118 -0.136463 0.000000 0.000000 9 s 6.207000 0.350260 -0.175740 0.000000 0.000000 9 s 1.752000 0.042728 0.160934 1.000000 0.000000 9 s 0.688200 -0.008154 0.603418 0.000000 0.000000 9 s 0.238400 0.002381 0.378765 0.000000 1.000000 9 s 0.073760 1.000000 9 p 34.460000 0.015928 0.000000 0.000000 9 p 7.749000 0.099740 0.000000 0.000000 9 p 2.280000 0.310492 0.000000 0.000000 9 p 0.715600 0.491026 1.000000 0.000000 9 p 0.214000 0.336337 0.000000 1.000000 9 p 0.059740 1.000000 9 d 2.314000 0.577350 9 d 0.645000 0.577350 9 d 0.214000 0.577350 9 f 1.428000 0.258199 9 f 0.500000 0.258199 10 s 33.870000 0.006068 0.000000 0.000000 10 s 5.095000 0.045308 0.000000 0.000000 10 s 1.159000 0.202822 0.000000 0.000000 10 s 0.325800 0.503903 1.000000 0.000000 10 s 0.102700 0.383421 0.000000 1.000000 10 s 0.025260 1.000000 10 p 1.407000 1.000000 10 p 0.388000 1.000000 10 p 0.102000 1.000000 10 d 1.057000 0.577350 10 d 0.247000 0.577350 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 O4 8.00 -3.602349006 2.328401478 -0.006999546 5 H41 1.00 -1.900905744 3.072173114 -0.060459898 6 H42 1.00 -4.756064600 3.726008905 -0.126609761 7 O5 0.00 -2.162538326 -2.356006597 -2.556372368 8 H52 0.00 -2.946419399 -0.715571253 -2.334524191 9 O6 8.00 -1.929325336 -2.162116917 2.694734336 10 H61 1.00 -2.073694742 -2.741486160 0.942434764 11 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1- 2 1.881508394 4- 5 1.857676891 4- 6 1.816224874 7- 8 1.831587909 9-10 1.851233382 ( 0.995651364) ( 0.983040276) ( 0.961104813) ( 0.969234581) ( 0.979630518) 9-11 1.830678416 ( 0.968753298) Bond angles 5- 4- 6 105.77218906 10- 9-11 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 273 NUMBER OF SYMMETRY AOS: 247 NUMBER OF CONTRACTIONS: 195 ( 195A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.197E-03 0.284E-03 0.324E-03 0.352E-03 0.596E-03 0.843E-03 0.111E-02 0.124E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 807.666 MB (compressed) written to integral file ( 47.6%) Node minimum: 162.529 MB, node maximum: 289.145 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 45649012. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15989512 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 212399138. AND WROTE 43421467. INTEGRALS IN 126 RECORDS. CPU TIME: 10.37 SEC, REAL TIME: 13.03 SEC SORT2 READ 173527787. AND WROTE 182605605. INTEGRALS IN 2480 RECORDS. CPU TIME: 1.96 SEC, REAL TIME: 5.73 SEC Node minimum: 45644235. Node maximum: 45658568. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -267.66633157501201 36.399819670643168 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 O4 8.00 -3.602349006 2.328401478 -0.006999546 5 H41 1.00 -1.900905744 3.072173114 -0.060459898 6 H42 1.00 -4.756064600 3.726008905 -0.126609761 7 O5 0.00 -2.162538326 -2.356006597 -2.556372368 8 H52 0.00 -2.946419399 -0.715571253 -2.334524191 9 O6 8.00 -1.929325336 -2.162116917 2.694734336 10 H61 1.00 -2.073694742 -2.741486160 0.942434764 11 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1- 2 1.881508394 4- 5 1.857676891 4- 6 1.816224874 7- 8 1.831587909 9-10 1.851233382 ( 0.995651364) ( 0.983040276) ( 0.961104813) ( 0.969234581) ( 0.979630518) 9-11 1.830678416 ( 0.968753298) Bond angles 5- 4- 6 105.77218906 10- 9-11 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 273 NUMBER OF SYMMETRY AOS: 247 NUMBER OF CONTRACTIONS: 195 ( 195A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.197E-03 0.284E-03 0.324E-03 0.352E-03 0.596E-03 0.843E-03 0.111E-02 0.124E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 807.928 MB (compressed) written to integral file ( 47.5%) Node minimum: 192.938 MB, node maximum: 218.366 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 45649012. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15989512 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 212399138. AND WROTE 43421467. INTEGRALS IN 126 RECORDS. CPU TIME: 18.08 SEC, REAL TIME: 27.26 SEC SORT2 READ 173527787. AND WROTE 182605605. INTEGRALS IN 3008 RECORDS. CPU TIME: 2.43 SEC, REAL TIME: 18.33 SEC Node minimum: 45644235. Node maximum: 45658568. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 8.83 500 610 700 702 900 950 970 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 64.84 1000 520 4100 1001 1002 700 2100 701 702 5100 BASIS MCVARS EMBED MO BASIS BASIS GEOM RHF GEOM GEOM EMBED MO 9000 9001 5000 POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 8384.01 24.94 0.99 1012.71 1333.16 358.96 15.38 18.70 3.12 912.64 1409.55 REAL TIME * 15654.94 SEC DISK USED * 160.77 GB SF USED * 318.66 MB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -448.62703383 156.856359 -14.20827 -1.62790 5.68320 0 start 2 0.000D+00 0.635D-01 -454.46619045 213.917042 0.37204 2.04754 -1.92596 1 diag 3 0.106D+01 0.426D-01 -456.31217098 188.601028 0.40418 1.34399 -1.33927 2 diag 4 0.406D-01 0.472D-02 -456.34241539 188.938740 0.02447 1.33579 -1.14961 3 diag 5 0.569D-02 0.863D-03 -456.34368969 188.563268 0.06927 1.29382 -1.14951 4 diag 6 0.142D-02 0.259D-03 -456.34383623 188.703145 0.06500 1.29091 -1.14617 5 diag 7 0.528D-03 0.588D-04 -456.34384817 188.690790 0.06629 1.28715 -1.14465 6 diag 8 0.121D-03 0.172D-04 -456.34384885 188.692875 0.06622 1.28685 -1.14406 7 orth 9 0.264D-04 0.611D-05 -456.34384896 188.691494 0.06610 1.28657 -1.14386 8 diag 10 0.103D-04 0.866D-06 -456.34384898 188.691580 0.06607 1.28656 -1.14382 9 diag 11 0.206D-05 0.183D-06 -456.34384894 188.691639 0.06607 1.28656 -1.14382 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.343848943590 Nuclear energy -267.66633158 One-electron energy -283.02336215 Two-electron energy 94.34581971 Projector correction 0.2507E-04 Virial quotient -2.99915603 !RHF STATE 1.1 Dipole moment 0.06606994 1.28655921 -1.14382262 Dipole moment /Debye 0.16792204 3.26989317 -2.90711669 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.525569 -20.506841 -1.329457 -1.315776 -0.696545 -0.670979 -0.586178 -0.555399 -0.494781 -0.484336 11.1 12.1 0.046949 0.070874 HOMO 10.1 -0.484336 = -13.1795eV LUMO 11.1 0.046949 = 1.2775eV LUMO-HOMO 0.531285 = 14.4570eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 8.83 500 610 700 702 900 950 970 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 65.71 1000 520 4100 1001 1002 700 2100 701 702 5100 BASIS MCVARS EMBED MO BASIS BASIS GEOM RHF GEOM GEOM EMBED MO 9000 9001 5000 2101 POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD(T) HF INT IBBA HF CPU TIMES * 8398.02 14.01 24.94 0.99 1012.71 1333.16 358.96 15.38 18.70 3.12 912.64 REAL TIME * 15674.73 SEC DISK USED * 160.77 GB SF USED * 318.66 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(3) = -456.34384894 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 185 ( 185 ) 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: 1480 Number of doubly external CSFs: 1095940 Total number of CSFs: 1097421 Length of J-op integral file: 0.00 MB Length of K-op integral file: 2.61 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 69.93 Mwords without degradation in triples Integral transformation finished. Total CPU: 28.36 sec, npass= 1 Memory used: 36.67 MW Reference energy: -456.34387402 MP2 singlet pair energy: -0.33118688 MP2 triplet pair energy: -0.19104245 MP2 correlation energy: -0.52222933 MP2 total energy: -456.86610336 SCS-MP2 correlation energy: -0.51629511 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.86016914 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.11720982 -0.53231338 -456.87618740 -0.01008405 -0.00067948 0.13D-02 0.15D-02 1 1 43.22 25.92 2 1.12315397 -0.53296348 -456.87683750 -0.00065010 -0.00837436 0.19D-04 0.17D-03 2 2 56.31 19.75 3 1.12509693 -0.53305191 -456.87692593 -0.00008843 -0.00140070 0.15D-04 0.69D-05 3 3 69.25 45.01 4 1.12572100 -0.53304728 -456.87692130 0.00000463 -0.00030518 0.86D-06 0.76D-06 4 4 83.74 43.73 5 1.12585151 -0.53304267 -456.87691669 0.00000461 -0.00003898 0.27D-06 0.52D-07 5 5 97.69 37.92 6 1.12590098 -0.53303831 -456.87691234 0.00000435 -0.00000913 0.27D-07 0.56D-08 6 6 111.74 34.06 7 1.12591231 -0.53303782 -456.87691185 0.00000049 -0.00000104 0.30D-08 0.10D-08 6 1 125.08 31.17 8 1.12591478 -0.53303776 -456.87691178 0.00000006 0.00000023 0.46D-09 0.15D-09 6 2 138.92 29.08 Norm of t1 vector: 0.04841355 S-energy: -0.00000007 T1 diagnostic: 0.00855839 D1 diagnostic: 0.01930654 Total CPU time for triples: 207.38 sec RESULTS ======= Reference energy -456.343874023405 CCSD singlet pair energy -0.360739838586 CCSD triplet pair energy -0.172297845289 CCSD correlation energy -0.533037758260 Triples (T) contribution -0.015845104381 Total correlation energy -0.548882862640 CCSD total energy -456.876911781665 CCSD[T] energy -456.893221217117 CCSD-T energy -456.892498692076 !CCSD(T) total energy -456.892756886046 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 28.56 3.02 31.58 32.09 CCSD iterations 110.41 4.75 115.16 233.05 Triples 207.38 1.89 209.27 211.46 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 3270789 Max. memory used in ccsd: 4200169 Max. memory used in cckext: 3047463 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 229.61 500 610 700 702 900 950 970 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 65.71 1000 520 4100 1001 1002 700 2100 701 702 5100 BASIS MCVARS EMBED MO BASIS BASIS GEOM RHF GEOM GEOM EMBED MO 9000 9001 5000 2101 POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 8744.44 346.42 14.01 24.94 0.99 1012.71 1333.16 358.96 15.38 18.70 3.12 REAL TIME * 16151.68 SEC DISK USED * 160.79 GB SF USED * 318.66 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(3) = -456.89275689 AU SETTING CORRECT(3) = -0.06153854 AU SETTING FINAL_CORRECT(3) = -456.95429543 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 4.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) 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 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.988 MB (compressed) written to integral file ( 40.7%) Node minimum: 9677.570 MB, node maximum: 10460.070 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 1148.46 SEC, REAL TIME: 1500.48 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 151700 RECORDS. CPU TIME: 123.89 SEC, REAL TIME: 1914.84 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.33 500 610 702 700 900 950 970 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 64.57 1000 520 4100 1001 1002 9001 700 BASIS MCVARS EMBED MO BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 10269.75 1525.00 346.42 14.01 24.94 0.99 1012.71 1333.16 358.96 15.38 18.70 REAL TIME * 19889.34 SEC DISK USED * 161.12 GB SF USED * 318.66 MB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.33 500 610 702 700 900 950 970 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 71.23 1000 520 4100 1001 1002 9001 700 2100 BASIS MCVARS EMBED MO BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 11240.58 970.84 1525.00 346.42 14.01 24.94 0.99 1012.71 1333.16 358.96 15.38 REAL TIME * 21124.74 SEC DISK USED * 161.12 GB SF USED * 318.66 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(4) = -456.40538749 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 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 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 19.33 500 610 702 700 900 950 970 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 73.67 1000 520 4100 1001 1002 9001 700 2100 BASIS MCVARS EMBED MO BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 11243.21 2.63 970.84 1525.00 346.42 14.01 24.94 0.99 1012.71 1333.16 358.96 REAL TIME * 21133.73 SEC DISK USED * 161.12 GB SF USED * 318.66 MB GA USED * 0.01 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: O4 H41 H42 O6 H61 H62 MOs in active region: 4.1 5.1 7.1 12.1 15.1 18.1 22.1 24.1 27.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment 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 =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.49344868 Mulliken net orbital population of active AOs = 0.10912207 Mulliken net opbital population on environment AOs = 21.38432661 Functions with sufficent density 1- 20 2 5 6 47 57 97 189 277 278 279 280 281 282 283 284 285 286 287 288 289 21- 40 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 41- 60 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 61- 80 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 81-100 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 373 101-120 417 440 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 121-140 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 141-160 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 161-180 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 181-194 539 540 541 542 543 544 545 546 547 548 549 550 551 552 Keeping basis centres : 1 [O] 2 [H] 4 [O] 7 [O] 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 47 57 58 59 97 189 277 278 279 280 281 282 283 284 285 21- 40 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 41- 60 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 61- 80 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 81-100 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 101-120 366 367 368 373 417 440 461 462 463 464 465 466 467 468 469 470 471 472 473 474 121-140 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 141-160 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 161-180 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 181-198 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 Number of functions is being trimmed from 552 to 198 Trimmed basis set is: Basis set: RE-BASIS Basis size: 198 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 -0.000115 1 s 2299.000000 -0.000895 1 s 522.400000 -0.004636 1 s 147.300000 -0.018724 1 s 47.550000 -0.058463 1 s 16.760000 -0.136463 1 s 6.207000 -0.175740 1 s 1.752000 0.160934 1 s 0.688200 0.603418 1 s 0.238400 0.378765 1 s 0.073760 1.000000 1 p 34.460000 0.015928 1 p 7.749000 0.099740 1 p 2.280000 0.310492 1 p 0.715600 0.491026 1 p 0.214000 0.336337 2 s 33.870000 0.006068 2 s 5.095000 0.045308 2 s 1.159000 0.202822 2 s 0.325800 0.503903 2 s 0.102700 0.383421 2 p 0.102000 1.000000 3 s 0.073760 1.000000 4 s 0.073760 1.000000 5 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 5 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 5 s 522.400000 0.020243 -0.004636 0.000000 0.000000 5 s 147.300000 0.079181 -0.018724 0.000000 0.000000 5 s 47.550000 0.230687 -0.058463 0.000000 0.000000 5 s 16.760000 0.433118 -0.136463 0.000000 0.000000 5 s 6.207000 0.350260 -0.175740 0.000000 0.000000 5 s 1.752000 0.042728 0.160934 1.000000 0.000000 5 s 0.688200 -0.008154 0.603418 0.000000 0.000000 5 s 0.238400 0.002381 0.378765 0.000000 1.000000 5 s 0.073760 1.000000 5 p 34.460000 0.015928 0.000000 0.000000 5 p 7.749000 0.099740 0.000000 0.000000 5 p 2.280000 0.310492 0.000000 0.000000 5 p 0.715600 0.491026 1.000000 0.000000 5 p 0.214000 0.336337 0.000000 1.000000 5 p 0.059740 1.000000 5 d 2.314000 0.577350 5 d 0.645000 0.577350 5 d 0.214000 0.577350 5 f 1.428000 0.258199 5 f 0.500000 0.258199 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 33.870000 0.006068 0.000000 0.000000 7 s 5.095000 0.045308 0.000000 0.000000 7 s 1.159000 0.202822 0.000000 0.000000 7 s 0.325800 0.503903 1.000000 0.000000 7 s 0.102700 0.383421 0.000000 1.000000 7 s 0.025260 1.000000 7 p 1.407000 1.000000 7 p 0.388000 1.000000 7 p 0.102000 1.000000 7 d 1.057000 0.577350 7 d 0.247000 0.577350 8 s 0.073760 1.000000 9 s 33.870000 0.000000 9 s 5.095000 0.000000 9 s 1.159000 0.000000 9 s 0.325800 0.000000 9 s 0.102700 1.000000 10 s 33.870000 0.000000 10 s 5.095000 0.000000 10 s 1.159000 0.000000 10 s 0.325800 0.000000 10 s 0.102700 1.000000 11 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 11 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 11 s 522.400000 0.020243 -0.004636 0.000000 0.000000 11 s 147.300000 0.079181 -0.018724 0.000000 0.000000 11 s 47.550000 0.230687 -0.058463 0.000000 0.000000 11 s 16.760000 0.433118 -0.136463 0.000000 0.000000 11 s 6.207000 0.350260 -0.175740 0.000000 0.000000 11 s 1.752000 0.042728 0.160934 1.000000 0.000000 11 s 0.688200 -0.008154 0.603418 0.000000 0.000000 11 s 0.238400 0.002381 0.378765 0.000000 1.000000 11 s 0.073760 1.000000 11 p 34.460000 0.015928 0.000000 0.000000 11 p 7.749000 0.099740 0.000000 0.000000 11 p 2.280000 0.310492 0.000000 0.000000 11 p 0.715600 0.491026 1.000000 0.000000 11 p 0.214000 0.336337 0.000000 1.000000 11 p 0.059740 1.000000 11 d 2.314000 0.577350 11 d 0.645000 0.577350 11 d 0.214000 0.577350 11 f 1.428000 0.258199 11 f 0.500000 0.258199 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 33.870000 0.006068 0.000000 0.000000 13 s 5.095000 0.045308 0.000000 0.000000 13 s 1.159000 0.202822 0.000000 0.000000 13 s 0.325800 0.503903 1.000000 0.000000 13 s 0.102700 0.383421 0.000000 1.000000 13 s 0.025260 1.000000 13 p 1.407000 1.000000 13 p 0.388000 1.000000 13 p 0.102000 1.000000 13 d 1.057000 0.577350 13 d 0.247000 0.577350 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 O3 0.00 3.135930584 -0.914926021 -2.623419851 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 8 O5 0.00 -2.162538326 -2.356006597 -2.556372368 9 H51 0.00 -0.415921161 -1.962442786 -2.953335797 10 H52 0.00 -2.946419399 -0.715571253 -2.334524191 11 O6 8.00 -1.929325336 -2.162116917 2.694734336 12 H61 1.00 -2.073694742 -2.741486160 0.942434764 13 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1- 2 1.881508394 5- 6 1.857676891 5- 7 1.816224874 8- 9 1.833887663 8-10 1.831587909 ( 0.995651364) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 11-12 1.851233382 11-13 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 6- 5- 7 105.77218906 9- 8-10 103.98227843 12-11-13 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 289 NUMBER OF SYMMETRY AOS: 263 NUMBER OF CONTRACTIONS: 198 ( 198A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.194E-03 0.281E-03 0.321E-03 0.348E-03 0.584E-03 0.826E-03 0.111E-02 0.123E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 855.900 MB (compressed) written to integral file ( 47.6%) Node minimum: 196.608 MB, node maximum: 234.357 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 48521100. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 15995008 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 224994817. AND WROTE 46158512. INTEGRALS IN 134 RECORDS. CPU TIME: 10.34 SEC, REAL TIME: 13.38 SEC SORT2 READ 184673030. AND WROTE 194074551. INTEGRALS IN 3000 RECORDS. CPU TIME: 2.12 SEC, REAL TIME: 11.56 SEC Node minimum: 48511250. Node maximum: 48526026. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -267.66633157501201 36.399819670643168 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 O3 0.00 3.135930584 -0.914926021 -2.623419851 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 8 O5 0.00 -2.162538326 -2.356006597 -2.556372368 9 H51 0.00 -0.415921161 -1.962442786 -2.953335797 10 H52 0.00 -2.946419399 -0.715571253 -2.334524191 11 O6 8.00 -1.929325336 -2.162116917 2.694734336 12 H61 1.00 -2.073694742 -2.741486160 0.942434764 13 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1- 2 1.881508394 5- 6 1.857676891 5- 7 1.816224874 8- 9 1.833887663 8-10 1.831587909 ( 0.995651364) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 11-12 1.851233382 11-13 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 6- 5- 7 105.77218906 9- 8-10 103.98227843 12-11-13 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 289 NUMBER OF SYMMETRY AOS: 263 NUMBER OF CONTRACTIONS: 198 ( 198A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.194E-03 0.281E-03 0.321E-03 0.348E-03 0.584E-03 0.826E-03 0.111E-02 0.123E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 856.162 MB (compressed) written to integral file ( 47.6%) Node minimum: 206.045 MB, node maximum: 219.939 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 48521100. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 15995008 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 224994817. AND WROTE 46158512. INTEGRALS IN 134 RECORDS. CPU TIME: 10.48 SEC, REAL TIME: 13.71 SEC SORT2 READ 184673030. AND WROTE 194074551. INTEGRALS IN 3216 RECORDS. CPU TIME: 2.10 SEC, REAL TIME: 4.56 SEC Node minimum: 48511250. Node maximum: 48526026. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 8.89 500 610 700 702 900 950 970 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 83.93 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 PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 11383.54 17.42 2.63 970.84 1525.00 346.42 14.01 24.94 0.99 1012.71 1333.16 REAL TIME * 21361.41 SEC DISK USED * 161.12 GB SF USED * 318.66 MB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -447.45444280 154.196175 -16.24038 -1.63623 6.44101 0 start 2 0.000D+00 0.648D-01 -454.06498294 216.174361 0.41857 2.12300 -1.99694 1 diag 3 0.703D+00 0.469D-01 -456.31923842 189.512977 0.40738 1.42552 -1.42654 2 diag 4 0.385D-01 0.547D-02 -456.36604978 188.634474 -0.10203 1.32587 -1.16216 3 diag 5 0.632D-02 0.915D-03 -456.36763216 188.248684 -0.08249 1.27031 -1.15226 4 diag 6 0.137D-02 0.294D-03 -456.36781385 188.410047 -0.09417 1.26513 -1.14618 5 diag 7 0.398D-03 0.697D-04 -456.36782887 188.392760 -0.09440 1.25978 -1.14445 6 diag 8 0.109D-03 0.281D-04 -456.36783028 188.395973 -0.09465 1.25931 -1.14367 7 orth 9 0.280D-04 0.654D-05 -456.36783044 188.394610 -0.09485 1.25891 -1.14336 8 diag 10 0.108D-04 0.112D-05 -456.36783044 188.394566 -0.09488 1.25887 -1.14331 9 diag 11 0.277D-05 0.226D-06 -456.36783044 188.394622 -0.09488 1.25887 -1.14331 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.367830443325 Nuclear energy -267.66633158 One-electron energy -282.89882161 Two-electron energy 94.19731077 Projector correction 0.1197E-04 Virial quotient -3.00098695 !RHF STATE 1.1 Dipole moment -0.09488400 1.25886622 -1.14330692 Dipole moment /Debye -0.24115528 3.19950920 -2.90580601 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.531892 -20.527352 -1.333926 -1.326495 -0.698548 -0.682785 -0.593643 -0.562339 -0.503415 -0.491704 11.1 12.1 0.044757 0.066451 HOMO 10.1 -0.491704 = -13.3800eV LUMO 11.1 0.044757 = 1.2179eV LUMO-HOMO 0.536461 = 14.5978eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 8.89 500 610 700 702 900 950 970 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 84.83 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(T) HF INT IBBA HF CPU TIMES * 11398.97 15.42 17.42 2.63 970.84 1525.00 346.42 14.01 24.94 0.99 1012.71 REAL TIME * 21388.69 SEC DISK USED * 161.12 GB SF USED * 318.66 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(4) = -456.36783044 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 188 ( 188 ) 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: 1504 Number of doubly external CSFs: 1131760 Total number of CSFs: 1133265 Length of J-op integral file: 0.00 MB Length of K-op integral file: 2.71 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 73.37 Mwords without degradation in triples Integral transformation finished. Total CPU: 31.28 sec, npass= 1 Memory used: 38.34 MW Reference energy: -456.36784242 MP2 singlet pair energy: -0.33264214 MP2 triplet pair energy: -0.19198022 MP2 correlation energy: -0.52462235 MP2 total energy: -456.89246477 SCS-MP2 correlation energy: -0.51862492 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.88646734 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.11832908 -0.53416363 -456.90200604 -0.00954127 -0.00002173 0.13D-02 0.15D-02 1 1 44.69 14.46 2 1.12432819 -0.53480527 -456.90264769 -0.00064165 -0.00843696 0.19D-04 0.17D-03 2 2 58.54 15.03 3 1.12631232 -0.53489544 -456.90273786 -0.00009017 -0.00144831 0.13D-04 0.70D-05 3 3 72.72 14.98 4 1.12693058 -0.53489226 -456.90273467 0.00000318 -0.00030791 0.71D-06 0.72D-06 4 4 89.64 15.68 5 1.12705062 -0.53488772 -456.90273013 0.00000454 -0.00003695 0.22D-06 0.48D-07 5 5 105.22 15.85 6 1.12709371 -0.53488367 -456.90272609 0.00000404 -0.00000845 0.22D-07 0.47D-08 6 6 119.44 15.71 7 1.12710325 -0.53488326 -456.90272568 0.00000041 -0.00000091 0.24D-08 0.87D-09 6 1 133.78 15.59 8 1.12710541 -0.53488318 -456.90272560 0.00000008 0.00000020 0.37D-09 0.12D-09 6 2 148.94 15.61 Norm of t1 vector: 0.04771162 S-energy: -0.00000011 T1 diagnostic: 0.00843430 D1 diagnostic: 0.01914286 Total CPU time for triples: 196.50 sec RESULTS ======= Reference energy -456.367842416854 CCSD singlet pair energy -0.362246571600 CCSD triplet pair energy -0.172636502432 CCSD correlation energy -0.534883183567 Triples (T) contribution -0.016043147372 Total correlation energy -0.550926330939 CCSD total energy -456.902725600421 CCSD[T] energy -456.919235436436 CCSD-T energy -456.918503930677 !CCSD(T) total energy -456.918768747793 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 31.49 3.85 35.34 38.32 CCSD iterations 117.50 4.13 121.63 125.02 Triples 196.50 1.47 197.97 197.98 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 3393081 Max. memory used in ccsd: 4358521 Max. memory used in cckext: 3156548 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 240.30 500 610 700 702 900 950 970 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 84.83 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(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 11744.52 345.54 15.42 17.42 2.63 970.84 1525.00 346.42 14.01 24.94 0.99 REAL TIME * 21751.24 SEC DISK USED * 161.15 GB SF USED * 332.79 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(4) = -456.91876875 AU SETTING CORRECT(4) = -0.03755704 AU SETTING FINAL_CORRECT(4) = -456.95632579 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 5.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) 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 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.725 MB (compressed) written to integral file ( 40.7%) Node minimum: 10006.299 MB, node maximum: 10123.215 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 1279.98 SEC, REAL TIME: 1660.04 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 154468 RECORDS. CPU TIME: 89.79 SEC, REAL TIME: 2686.95 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.36 500 610 702 700 900 950 970 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 83.66 1000 520 4100 1001 1002 1003 9001 700 BASIS MCVARS EMBED MO BASIS BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 13333.69 1588.93 345.54 15.42 17.42 2.63 970.84 1525.00 346.42 14.01 24.94 REAL TIME * 26426.06 SEC DISK USED * 161.42 GB SF USED * 332.79 MB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.36 500 610 702 700 900 950 970 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 90.31 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(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 14365.00 1031.22 1588.93 345.54 15.42 17.42 2.63 970.84 1525.00 346.42 14.01 REAL TIME * 27955.13 SEC DISK USED * 161.42 GB SF USED * 332.79 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(5) = -456.40538749 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 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 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 19.36 500 610 702 700 900 950 970 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 92.76 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(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 14365.80 0.79 1031.22 1588.93 345.54 15.42 17.42 2.63 970.84 1525.00 346.42 REAL TIME * 27956.77 SEC DISK USED * 161.42 GB SF USED * 332.79 MB GA USED * 0.01 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: O4 H41 H42 O6 H61 H62 MOs in active region: 4.1 5.1 7.1 12.1 15.1 18.1 22.1 24.1 27.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment 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 =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.49344868 Mulliken net orbital population of active AOs = 0.10912207 Mulliken net opbital population on environment AOs = 21.38432661 Functions with sufficent density 1- 20 2 5 6 47 48 57 97 98 189 277 278 279 280 281 282 283 284 285 286 287 21- 40 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 41- 60 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 61- 80 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 81-100 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 101-120 368 373 376 417 440 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 121-140 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 141-160 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 161-180 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 181-197 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 Keeping basis centres : 1 [O] 2 [H] 4 [O] 7 [O] 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 47 48 57 58 59 97 98 99 100 189 277 278 279 280 281 21- 40 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 41- 60 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 61- 80 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 81-100 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 101-120 362 363 364 365 366 367 368 373 374 375 376 417 440 461 462 463 464 465 466 467 121-140 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 141-160 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 161-180 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 181-200 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 201-205 548 549 550 551 552 Number of functions is being trimmed from 552 to 205 Trimmed basis set is: Basis set: RE-BASIS Basis size: 205 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 -0.000115 1 s 2299.000000 -0.000895 1 s 522.400000 -0.004636 1 s 147.300000 -0.018724 1 s 47.550000 -0.058463 1 s 16.760000 -0.136463 1 s 6.207000 -0.175740 1 s 1.752000 0.160934 1 s 0.688200 0.603418 1 s 0.238400 0.378765 1 s 0.073760 1.000000 1 p 34.460000 0.015928 1 p 7.749000 0.099740 1 p 2.280000 0.310492 1 p 0.715600 0.491026 1 p 0.214000 0.336337 2 s 33.870000 0.006068 0.000000 2 s 5.095000 0.045308 0.000000 2 s 1.159000 0.202822 0.000000 2 s 0.325800 0.503903 1.000000 2 s 0.102700 0.383421 0.000000 2 p 0.102000 1.000000 3 s 0.073760 1.000000 3 p 34.460000 0.015928 3 p 7.749000 0.099740 3 p 2.280000 0.310492 3 p 0.715600 0.491026 3 p 0.214000 0.336337 4 s 0.073760 1.000000 5 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 5 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 5 s 522.400000 0.020243 -0.004636 0.000000 0.000000 5 s 147.300000 0.079181 -0.018724 0.000000 0.000000 5 s 47.550000 0.230687 -0.058463 0.000000 0.000000 5 s 16.760000 0.433118 -0.136463 0.000000 0.000000 5 s 6.207000 0.350260 -0.175740 0.000000 0.000000 5 s 1.752000 0.042728 0.160934 1.000000 0.000000 5 s 0.688200 -0.008154 0.603418 0.000000 0.000000 5 s 0.238400 0.002381 0.378765 0.000000 1.000000 5 s 0.073760 1.000000 5 p 34.460000 0.015928 0.000000 0.000000 5 p 7.749000 0.099740 0.000000 0.000000 5 p 2.280000 0.310492 0.000000 0.000000 5 p 0.715600 0.491026 1.000000 0.000000 5 p 0.214000 0.336337 0.000000 1.000000 5 p 0.059740 1.000000 5 d 2.314000 0.577350 5 d 0.645000 0.577350 5 d 0.214000 0.577350 5 f 1.428000 0.258199 5 f 0.500000 0.258199 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 33.870000 0.006068 0.000000 0.000000 7 s 5.095000 0.045308 0.000000 0.000000 7 s 1.159000 0.202822 0.000000 0.000000 7 s 0.325800 0.503903 1.000000 0.000000 7 s 0.102700 0.383421 0.000000 1.000000 7 s 0.025260 1.000000 7 p 1.407000 1.000000 7 p 0.388000 1.000000 7 p 0.102000 1.000000 7 d 1.057000 0.577350 7 d 0.247000 0.577350 8 s 0.073760 1.000000 8 p 34.460000 0.015928 8 p 7.749000 0.099740 8 p 2.280000 0.310492 8 p 0.715600 0.491026 8 p 0.214000 0.336337 9 s 33.870000 0.000000 9 s 5.095000 0.000000 9 s 1.159000 0.000000 9 s 0.325800 0.000000 9 s 0.102700 1.000000 10 s 33.870000 0.000000 10 s 5.095000 0.000000 10 s 1.159000 0.000000 10 s 0.325800 0.000000 10 s 0.102700 1.000000 11 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 11 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 11 s 522.400000 0.020243 -0.004636 0.000000 0.000000 11 s 147.300000 0.079181 -0.018724 0.000000 0.000000 11 s 47.550000 0.230687 -0.058463 0.000000 0.000000 11 s 16.760000 0.433118 -0.136463 0.000000 0.000000 11 s 6.207000 0.350260 -0.175740 0.000000 0.000000 11 s 1.752000 0.042728 0.160934 1.000000 0.000000 11 s 0.688200 -0.008154 0.603418 0.000000 0.000000 11 s 0.238400 0.002381 0.378765 0.000000 1.000000 11 s 0.073760 1.000000 11 p 34.460000 0.015928 0.000000 0.000000 11 p 7.749000 0.099740 0.000000 0.000000 11 p 2.280000 0.310492 0.000000 0.000000 11 p 0.715600 0.491026 1.000000 0.000000 11 p 0.214000 0.336337 0.000000 1.000000 11 p 0.059740 1.000000 11 d 2.314000 0.577350 11 d 0.645000 0.577350 11 d 0.214000 0.577350 11 f 1.428000 0.258199 11 f 0.500000 0.258199 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 33.870000 0.006068 0.000000 0.000000 13 s 5.095000 0.045308 0.000000 0.000000 13 s 1.159000 0.202822 0.000000 0.000000 13 s 0.325800 0.503903 1.000000 0.000000 13 s 0.102700 0.383421 0.000000 1.000000 13 s 0.025260 1.000000 13 p 1.407000 1.000000 13 p 0.388000 1.000000 13 p 0.102000 1.000000 13 d 1.057000 0.577350 13 d 0.247000 0.577350 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 O3 0.00 3.135930584 -0.914926021 -2.623419851 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 8 O5 0.00 -2.162538326 -2.356006597 -2.556372368 9 H51 0.00 -0.415921161 -1.962442786 -2.953335797 10 H52 0.00 -2.946419399 -0.715571253 -2.334524191 11 O6 8.00 -1.929325336 -2.162116917 2.694734336 12 H61 1.00 -2.073694742 -2.741486160 0.942434764 13 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1- 2 1.881508394 5- 6 1.857676891 5- 7 1.816224874 8- 9 1.833887663 8-10 1.831587909 ( 0.995651364) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 11-12 1.851233382 11-13 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 6- 5- 7 105.77218906 9- 8-10 103.98227843 12-11-13 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 319 NUMBER OF SYMMETRY AOS: 293 NUMBER OF CONTRACTIONS: 205 ( 205A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.189E-03 0.279E-03 0.311E-03 0.336E-03 0.559E-03 0.812E-03 0.107E-02 0.117E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 974.651 MB (compressed) written to integral file ( 47.5%) Node minimum: 210.764 MB, node maximum: 268.435 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 55725124. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 15995008 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 256671815. AND WROTE 53104320. INTEGRALS IN 153 RECORDS. CPU TIME: 12.64 SEC, REAL TIME: 15.39 SEC SORT2 READ 212760699. AND WROTE 222932170. INTEGRALS IN 3944 RECORDS. CPU TIME: 3.63 SEC, REAL TIME: 11.03 SEC Node minimum: 55725124. Node maximum: 55740961. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -267.66633157501201 36.399819670643168 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 O3 0.00 3.135930584 -0.914926021 -2.623419851 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 8 O5 0.00 -2.162538326 -2.356006597 -2.556372368 9 H51 0.00 -0.415921161 -1.962442786 -2.953335797 10 H52 0.00 -2.946419399 -0.715571253 -2.334524191 11 O6 8.00 -1.929325336 -2.162116917 2.694734336 12 H61 1.00 -2.073694742 -2.741486160 0.942434764 13 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1- 2 1.881508394 5- 6 1.857676891 5- 7 1.816224874 8- 9 1.833887663 8-10 1.831587909 ( 0.995651364) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 11-12 1.851233382 11-13 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 6- 5- 7 105.77218906 9- 8-10 103.98227843 12-11-13 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 319 NUMBER OF SYMMETRY AOS: 293 NUMBER OF CONTRACTIONS: 205 ( 205A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.189E-03 0.279E-03 0.311E-03 0.336E-03 0.559E-03 0.812E-03 0.107E-02 0.117E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 974.651 MB (compressed) written to integral file ( 47.5%) Node minimum: 219.677 MB, node maximum: 279.183 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 55725124. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 15995008 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 256671815. AND WROTE 53104320. INTEGRALS IN 153 RECORDS. CPU TIME: 11.66 SEC, REAL TIME: 15.22 SEC SORT2 READ 212760699. AND WROTE 222932170. INTEGRALS IN 3352 RECORDS. CPU TIME: 2.41 SEC, REAL TIME: 4.38 SEC Node minimum: 55725124. Node maximum: 55740961. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 8.99 500 610 700 702 900 950 970 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 15 103.12 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 PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 14496.81 21.57 0.79 1031.22 1588.93 345.54 15.42 17.42 2.63 970.84 1525.00 REAL TIME * 28141.80 SEC DISK USED * 161.42 GB SF USED * 332.79 MB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -446.08291896 142.789379 -21.72590 10.68285 5.73108 0 start 2 0.000D+00 0.576D-01 -450.96996510 213.632279 6.12918 -9.75801 3.77216 1 diag 3 0.107D+01 0.524D-01 -455.90933687 197.560368 -0.13247 1.96609 -1.96522 2 diag 4 0.521D-01 0.187D-01 -456.35255847 187.821516 0.02555 1.32617 -1.18189 3 diag 5 0.187D-01 0.491D-02 -456.38526073 188.031491 -0.14812 1.27975 -1.09752 4 diag 6 0.415D-02 0.790D-03 -456.38720179 188.145385 -0.18614 1.29466 -1.06670 5 diag 7 0.127D-02 0.298D-03 -456.38751017 188.075754 -0.18915 1.28382 -1.05272 6 diag 8 0.541D-03 0.782D-04 -456.38753810 188.074087 -0.19160 1.28258 -1.04853 7 orth 9 0.178D-03 0.171D-04 -456.38753911 188.069018 -0.19149 1.28228 -1.04843 8 diag 10 0.291D-04 0.396D-05 -456.38753916 188.070484 -0.19166 1.28246 -1.04844 9 diag 11 0.510D-05 0.116D-05 -456.38753918 188.070258 -0.19163 1.28244 -1.04841 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.387539176850 Nuclear energy -267.66633158 One-electron energy -282.75634927 Two-electron energy 94.03512899 Projector correction 0.1268E-04 Virial quotient -3.00265469 !RHF STATE 1.1 Dipole moment -0.19162864 1.28244379 -1.04841388 Dipole moment /Debye -0.48703952 3.25943349 -2.66462776 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.547066 -20.541557 -1.342298 -1.333453 -0.708075 -0.687600 -0.601236 -0.570027 -0.510276 -0.501458 11.1 12.1 0.041339 0.063564 HOMO 10.1 -0.501458 = -13.6454eV LUMO 11.1 0.041339 = 1.1249eV LUMO-HOMO 0.542797 = 14.7703eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 8.99 500 610 700 702 900 950 970 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 16 104.07 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(T) HF INT IBBA HF CPU TIMES * 14520.99 24.18 21.57 0.79 1031.22 1588.93 345.54 15.42 17.42 2.63 970.84 REAL TIME * 28177.09 SEC DISK USED * 161.42 GB SF USED * 332.79 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(5) = -456.38753918 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 195 ( 195 ) 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: 1560 Number of doubly external CSFs: 1217580 Total number of CSFs: 1219141 Length of J-op integral file: 0.00 MB Length of K-op integral file: 2.89 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 81.65 Mwords without degradation in triples Integral transformation finished. Total CPU: 31.46 sec, npass= 1 Memory used: 42.41 MW Reference energy: -456.38755185 MP2 singlet pair energy: -0.33588022 MP2 triplet pair energy: -0.19416239 MP2 correlation energy: -0.53004261 MP2 total energy: -456.91759446 SCS-MP2 correlation energy: -0.52386842 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.91142027 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12090377 -0.53889054 -456.92644239 -0.00884793 0.00112183 0.14D-02 0.17D-02 1 1 46.20 14.93 2 1.12724694 -0.53950607 -456.92705792 -0.00061553 -0.00876285 0.19D-04 0.18D-03 2 2 61.48 15.53 3 1.12938561 -0.53960846 -456.92716031 -0.00010239 -0.00152738 0.15D-04 0.77D-05 3 3 76.98 15.67 4 1.13005632 -0.53960393 -456.92715578 0.00000453 -0.00033295 0.74D-06 0.80D-06 4 4 92.51 15.82 5 1.13018641 -0.53959939 -456.92715124 0.00000454 -0.00004059 0.23D-06 0.52D-07 5 5 108.41 15.97 6 1.13023265 -0.53959502 -456.92714687 0.00000437 -0.00000932 0.21D-07 0.48D-08 6 6 124.47 16.14 7 1.13024247 -0.53959461 -456.92714646 0.00000041 -0.00000098 0.21D-08 0.88D-09 6 1 141.67 16.41 8 1.13024471 -0.53959452 -456.92714636 0.00000009 0.00000017 0.32D-09 0.12D-09 6 2 158.15 16.53 Norm of t1 vector: 0.04980281 S-energy: -0.00000022 T1 diagnostic: 0.00880398 D1 diagnostic: 0.02027182 Total CPU time for triples: 254.72 sec RESULTS ======= Reference energy -456.387551845277 CCSD singlet pair energy -0.365768314100 CCSD triplet pair energy -0.173825989372 CCSD correlation energy -0.539594518920 Triples (T) contribution -0.016554068928 Total correlation energy -0.556148587848 CCSD total energy -456.927146364197 CCSD[T] energy -456.944208604321 CCSD-T energy -456.943415260479 !CCSD(T) total energy -456.943700433125 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 31.63 3.77 35.40 36.44 CCSD iterations 126.57 4.28 130.85 132.41 Triples 254.72 2.07 256.79 256.82 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 3626749 Max. memory used in ccsd: 4661009 Max. memory used in cckext: 3365814 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 266.34 500 610 700 702 900 950 970 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 16 104.07 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(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 14933.99 412.99 24.18 21.57 0.79 1031.22 1588.93 345.54 15.42 17.42 2.63 REAL TIME * 28603.11 SEC DISK USED * 161.48 GB SF USED * 365.96 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(5) = -456.94370043 AU SETTING CORRECT(5) = -0.01784831 AU SETTING FINAL_CORRECT(5) = -456.96154874 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 6.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) 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 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.988 MB (compressed) written to integral file ( 40.7%) Node minimum: 9706.668 MB, node maximum: 10330.046 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 1119.36 SEC, REAL TIME: 1369.22 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 156752 RECORDS. CPU TIME: 444.04 SEC, REAL TIME: 1678.37 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.36 500 610 702 700 900 950 970 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 9 102.82 1000 520 4100 1001 1002 1003 1004 9001 700 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 16705.39 1771.05 412.99 24.18 21.57 0.79 1031.22 1588.93 345.54 15.42 17.42 REAL TIME * 31917.37 SEC DISK USED * 161.76 GB SF USED * 365.96 MB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.36 500 610 702 700 900 950 970 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 10 109.48 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(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 17638.70 933.20 1771.05 412.99 24.18 21.57 0.79 1031.22 1588.93 345.54 15.42 REAL TIME * 33151.29 SEC DISK USED * 161.76 GB SF USED * 365.96 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(6) = -456.40538749 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 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 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 19.36 500 610 702 700 900 950 970 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 10 111.92 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(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 17639.54 0.84 933.20 1771.05 412.99 24.18 21.57 0.79 1031.22 1588.93 345.54 REAL TIME * 33153.45 SEC DISK USED * 161.76 GB SF USED * 365.96 MB GA USED * 0.01 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: O4 H41 H42 O6 H61 H62 MOs in active region: 4.1 5.1 7.1 12.1 15.1 18.1 22.1 24.1 27.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment 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 =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.49344868 Mulliken net orbital population of active AOs = 0.10912207 Mulliken net opbital population on environment AOs = 21.38432661 Functions with sufficent density 1- 20 2 5 6 47 48 57 59 72 97 98 141 189 256 277 278 279 280 281 282 283 21- 40 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 41- 60 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 61- 80 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 81-100 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 101-120 364 365 366 367 368 372 373 375 376 417 440 461 462 463 464 465 466 467 468 469 121-140 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 141-160 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 161-180 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 181-200 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 201-203 550 551 552 Keeping basis centres : 1 [O] 2 [H] 3 [H] 4 [O] 5 [H] 7 [O] 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 47 48 57 58 59 72 97 98 99 100 141 189 256 277 278 21- 40 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 41- 60 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 61- 80 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 81-100 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 101-120 359 360 361 362 363 364 365 366 367 368 372 373 374 375 376 417 440 461 462 463 121-140 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 141-160 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 161-180 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 181-200 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 201-209 544 545 546 547 548 549 550 551 552 Number of functions is being trimmed from 552 to 209 Trimmed basis set is: Basis set: RE-BASIS Basis size: 209 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 -0.000115 1 s 2299.000000 -0.000895 1 s 522.400000 -0.004636 1 s 147.300000 -0.018724 1 s 47.550000 -0.058463 1 s 16.760000 -0.136463 1 s 6.207000 -0.175740 1 s 1.752000 0.160934 1 s 0.688200 0.603418 1 s 0.238400 0.378765 1 s 0.073760 1.000000 1 p 34.460000 0.015928 1 p 7.749000 0.099740 1 p 2.280000 0.310492 1 p 0.715600 0.491026 1 p 0.214000 0.336337 2 s 33.870000 0.006068 0.000000 2 s 5.095000 0.045308 0.000000 2 s 1.159000 0.202822 0.000000 2 s 0.325800 0.503903 1.000000 2 s 0.102700 0.383421 0.000000 2 p 0.102000 1.000000 3 s 33.870000 0.000000 3 s 5.095000 0.000000 3 s 1.159000 0.000000 3 s 0.325800 0.000000 3 s 0.102700 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 4 p 7.749000 0.099740 4 p 2.280000 0.310492 4 p 0.715600 0.491026 4 p 0.214000 0.336337 5 s 33.870000 0.000000 5 s 5.095000 0.000000 5 s 1.159000 0.000000 5 s 0.325800 0.000000 5 s 0.102700 1.000000 6 s 0.073760 1.000000 7 s 33.870000 0.000000 7 s 5.095000 0.000000 7 s 1.159000 0.000000 7 s 0.325800 0.000000 7 s 0.102700 1.000000 8 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 8 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 8 s 522.400000 0.020243 -0.004636 0.000000 0.000000 8 s 147.300000 0.079181 -0.018724 0.000000 0.000000 8 s 47.550000 0.230687 -0.058463 0.000000 0.000000 8 s 16.760000 0.433118 -0.136463 0.000000 0.000000 8 s 6.207000 0.350260 -0.175740 0.000000 0.000000 8 s 1.752000 0.042728 0.160934 1.000000 0.000000 8 s 0.688200 -0.008154 0.603418 0.000000 0.000000 8 s 0.238400 0.002381 0.378765 0.000000 1.000000 8 s 0.073760 1.000000 8 p 34.460000 0.015928 0.000000 0.000000 8 p 7.749000 0.099740 0.000000 0.000000 8 p 2.280000 0.310492 0.000000 0.000000 8 p 0.715600 0.491026 1.000000 0.000000 8 p 0.214000 0.336337 0.000000 1.000000 8 p 0.059740 1.000000 8 d 2.314000 0.577350 8 d 0.645000 0.577350 8 d 0.214000 0.577350 8 f 1.428000 0.258199 8 f 0.500000 0.258199 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 33.870000 0.006068 0.000000 0.000000 10 s 5.095000 0.045308 0.000000 0.000000 10 s 1.159000 0.202822 0.000000 0.000000 10 s 0.325800 0.503903 1.000000 0.000000 10 s 0.102700 0.383421 0.000000 1.000000 10 s 0.025260 1.000000 10 p 1.407000 1.000000 10 p 0.388000 1.000000 10 p 0.102000 1.000000 10 d 1.057000 0.577350 10 d 0.247000 0.577350 11 s 15330.000000 0.000000 11 s 2299.000000 0.000000 11 s 522.400000 0.000000 11 s 147.300000 0.000000 11 s 47.550000 0.000000 11 s 16.760000 0.000000 11 s 6.207000 0.000000 11 s 1.752000 0.000000 11 s 0.688200 0.000000 11 s 0.238400 1.000000 11 s 0.073760 1.000000 11 p 34.460000 0.015928 11 p 7.749000 0.099740 11 p 2.280000 0.310492 11 p 0.715600 0.491026 11 p 0.214000 0.336337 12 s 33.870000 0.000000 12 s 5.095000 0.000000 12 s 1.159000 0.000000 12 s 0.325800 0.000000 12 s 0.102700 1.000000 13 s 33.870000 0.000000 13 s 5.095000 0.000000 13 s 1.159000 0.000000 13 s 0.325800 0.000000 13 s 0.102700 1.000000 14 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 14 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 14 s 522.400000 0.020243 -0.004636 0.000000 0.000000 14 s 147.300000 0.079181 -0.018724 0.000000 0.000000 14 s 47.550000 0.230687 -0.058463 0.000000 0.000000 14 s 16.760000 0.433118 -0.136463 0.000000 0.000000 14 s 6.207000 0.350260 -0.175740 0.000000 0.000000 14 s 1.752000 0.042728 0.160934 1.000000 0.000000 14 s 0.688200 -0.008154 0.603418 0.000000 0.000000 14 s 0.238400 0.002381 0.378765 0.000000 1.000000 14 s 0.073760 1.000000 14 p 34.460000 0.015928 0.000000 0.000000 14 p 7.749000 0.099740 0.000000 0.000000 14 p 2.280000 0.310492 0.000000 0.000000 14 p 0.715600 0.491026 1.000000 0.000000 14 p 0.214000 0.336337 0.000000 1.000000 14 p 0.059740 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 d 0.214000 0.577350 14 f 1.428000 0.258199 14 f 0.500000 0.258199 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 33.870000 0.006068 0.000000 0.000000 16 s 5.095000 0.045308 0.000000 0.000000 16 s 1.159000 0.202822 0.000000 0.000000 16 s 0.325800 0.503903 1.000000 0.000000 16 s 0.102700 0.383421 0.000000 1.000000 16 s 0.025260 1.000000 16 p 1.407000 1.000000 16 p 0.388000 1.000000 16 p 0.102000 1.000000 16 d 1.057000 0.577350 16 d 0.247000 0.577350 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 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 O3 0.00 3.135930584 -0.914926021 -2.623419851 7 H32 0.00 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 O5 0.00 -2.162538326 -2.356006597 -2.556372368 12 H51 0.00 -0.415921161 -1.962442786 -2.953335797 13 H52 0.00 -2.946419399 -0.715571253 -2.334524191 14 O6 8.00 -1.929325336 -2.162116917 2.694734336 15 H61 1.00 -2.073694742 -2.741486160 0.942434764 16 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 6-7 1.846291640 8-9 1.857676891 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.977015461) ( 0.983040276) 8-10 1.816224874 11-12 1.833887663 11-13 1.831587909 14-15 1.851233382 14-16 1.830678416 ( 0.961104813) ( 0.970451558) ( 0.969234581) ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 9- 8-10 105.77218906 12-11-13 103.98227843 15-14-16 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 344 NUMBER OF SYMMETRY AOS: 318 NUMBER OF CONTRACTIONS: 209 ( 209A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.179E-03 0.275E-03 0.306E-03 0.329E-03 0.512E-03 0.770E-03 0.101E-02 0.113E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1050.935 MB (compressed) written to integral file ( 47.6%) Node minimum: 254.018 MB, node maximum: 270.533 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 60203364. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 15995008 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 276180530. AND WROTE 57597302. INTEGRALS IN 167 RECORDS. CPU TIME: 15.81 SEC, REAL TIME: 19.17 SEC SORT2 READ 230249909. AND WROTE 240802485. INTEGRALS IN 3876 RECORDS. CPU TIME: 2.96 SEC, REAL TIME: 10.24 SEC Node minimum: 60192392. Node maximum: 60208851. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -267.66633157501201 36.399819670643168 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 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 O3 0.00 3.135930584 -0.914926021 -2.623419851 7 H32 0.00 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 O5 0.00 -2.162538326 -2.356006597 -2.556372368 12 H51 0.00 -0.415921161 -1.962442786 -2.953335797 13 H52 0.00 -2.946419399 -0.715571253 -2.334524191 14 O6 8.00 -1.929325336 -2.162116917 2.694734336 15 H61 1.00 -2.073694742 -2.741486160 0.942434764 16 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 6-7 1.846291640 8-9 1.857676891 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.977015461) ( 0.983040276) 8-10 1.816224874 11-12 1.833887663 11-13 1.831587909 14-15 1.851233382 14-16 1.830678416 ( 0.961104813) ( 0.970451558) ( 0.969234581) ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 9- 8-10 105.77218906 12-11-13 103.98227843 15-14-16 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 344 NUMBER OF SYMMETRY AOS: 318 NUMBER OF CONTRACTIONS: 209 ( 209A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.179E-03 0.275E-03 0.306E-03 0.329E-03 0.512E-03 0.770E-03 0.101E-02 0.113E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1050.935 MB (compressed) written to integral file ( 47.6%) Node minimum: 212.599 MB, node maximum: 290.193 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 60203364. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 15995008 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 276180530. AND WROTE 57597302. INTEGRALS IN 167 RECORDS. CPU TIME: 12.77 SEC, REAL TIME: 16.38 SEC SORT2 READ 230249909. AND WROTE 240802485. INTEGRALS IN 4420 RECORDS. CPU TIME: 3.26 SEC, REAL TIME: 10.20 SEC Node minimum: 60192392. Node maximum: 60208851. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.07 500 610 700 702 900 950 970 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 16 122.36 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 PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 17797.84 23.54 0.84 933.20 1771.05 412.99 24.18 21.57 0.79 1031.22 1588.93 REAL TIME * 33374.75 SEC DISK USED * 161.76 GB SF USED * 365.96 MB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -444.49856551 133.984683 -26.60106 1.95918 7.11633 0 start 2 0.000D+00 0.641D-01 -453.07374772 226.536418 0.30732 2.23953 -1.87732 1 diag 3 0.109D+01 0.539D-01 -456.25923424 193.592299 0.49846 1.29843 -1.38026 2 diag 4 0.375D-01 0.830D-02 -456.38949555 188.158605 -0.13306 1.28485 -1.04756 3 diag 5 0.846D-02 0.121D-02 -456.39224083 187.933957 -0.17123 1.29090 -1.02284 4 diag 6 0.149D-02 0.393D-03 -456.39252882 188.008915 -0.19453 1.29765 -1.02108 5 diag 7 0.414D-03 0.156D-03 -456.39258078 188.012549 -0.19908 1.30074 -1.01717 6 diag 8 0.134D-03 0.475D-04 -456.39258715 187.999246 -0.19986 1.30069 -1.01687 7 orth 9 0.529D-04 0.863D-05 -456.39258749 187.998010 -0.20005 1.30087 -1.01668 8 diag 10 0.128D-04 0.146D-05 -456.39258750 187.997949 -0.20000 1.30091 -1.01670 9 diag 11 0.216D-05 0.269D-06 -456.39258750 187.998006 -0.20000 1.30092 -1.01670 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.392587498445 Nuclear energy -267.66633158 One-electron energy -282.72526197 Two-electron energy 93.99900313 Projector correction 0.2916E-05 Virial quotient -3.00319543 !RHF STATE 1.1 Dipole moment -0.19999914 1.30092335 -1.01670241 Dipole moment /Debye -0.50831381 3.30640076 -2.58403051 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.550144 -20.545316 -1.344254 -1.335023 -0.709594 -0.689223 -0.603109 -0.571231 -0.512151 -0.503582 11.1 12.1 0.040388 0.061212 HOMO 10.1 -0.503582 = -13.7032eV LUMO 11.1 0.040388 = 1.0990eV LUMO-HOMO 0.543971 = 14.8022eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.07 500 610 700 702 900 950 970 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 17 123.34 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(T) HF INT IBBA HF CPU TIMES * 17818.30 20.45 23.54 0.84 933.20 1771.05 412.99 24.18 21.57 0.79 1031.22 REAL TIME * 33397.76 SEC DISK USED * 161.76 GB SF USED * 365.96 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(6) = -456.39258750 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 199 ( 199 ) 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: 1592 Number of doubly external CSFs: 1268028 Total number of CSFs: 1269621 Length of J-op integral file: 0.00 MB Length of K-op integral file: 3.00 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 86.69 Mwords without degradation in triples Integral transformation finished. Total CPU: 44.65 sec, npass= 1 Memory used: 44.87 MW Reference energy: -456.39259042 MP2 singlet pair energy: -0.33672338 MP2 triplet pair energy: -0.19463842 MP2 correlation energy: -0.53136179 MP2 total energy: -456.92395221 SCS-MP2 correlation energy: -0.52517640 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.91776682 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12161034 -0.54005954 -456.93264995 -0.00869774 0.00138490 0.14D-02 0.17D-02 1 1 66.35 21.95 2 1.12804531 -0.54067357 -456.93326399 -0.00061404 -0.00884342 0.19D-04 0.19D-03 2 2 90.73 23.72 3 1.13023017 -0.54077845 -456.93336887 -0.00010488 -0.00155393 0.15D-04 0.79D-05 3 3 111.40 22.96 4 1.13091153 -0.54077362 -456.93336404 0.00000483 -0.00033891 0.71D-06 0.81D-06 4 4 129.17 21.87 5 1.13104177 -0.54076913 -456.93335955 0.00000449 -0.00004103 0.22D-06 0.53D-07 5 5 146.33 21.13 6 1.13108760 -0.54076475 -456.93335517 0.00000438 -0.00000943 0.21D-07 0.48D-08 6 6 166.14 21.05 7 1.13109725 -0.54076436 -456.93335478 0.00000039 -0.00000099 0.21D-08 0.88D-09 6 1 186.63 21.09 8 1.13109948 -0.54076427 -456.93335468 0.00000009 0.00000017 0.33D-09 0.12D-09 6 2 205.21 20.88 Norm of t1 vector: 0.05007362 S-energy: -0.00000025 T1 diagnostic: 0.00885185 D1 diagnostic: 0.02028370 Total CPU time for triples: 278.78 sec RESULTS ======= Reference energy -456.392590416355 CCSD singlet pair energy -0.366705117158 CCSD triplet pair energy -0.174058900758 CCSD correlation energy -0.540764267621 Triples (T) contribution -0.016702342362 Total correlation energy -0.557466609983 CCSD total energy -456.933354683976 CCSD[T] energy -456.950574199443 CCSD-T energy -456.949765067465 !CCSD(T) total energy -456.950057026338 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 44.92 26.25 71.17 72.82 CCSD iterations 160.34 5.66 166.00 167.19 Triples 278.78 2.10 280.88 280.90 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 3774285 Max. memory used in ccsd: 4852065 Max. memory used in cckext: 3497582 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 282.12 500 610 700 702 900 950 970 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 17 123.34 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(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 18302.62 484.28 20.45 23.54 0.84 933.20 1771.05 412.99 24.18 21.57 0.79 REAL TIME * 33921.10 SEC DISK USED * 161.80 GB SF USED * 386.10 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(6) = -456.95005703 AU SETTING CORRECT(6) = -0.01279999 AU SETTING FINAL_CORRECT(6) = -456.96285701 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 7.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) 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 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.725 MB (compressed) written to integral file ( 40.7%) Node minimum: 9888.072 MB, node maximum: 10192.421 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 1173.01 SEC, REAL TIME: 1508.16 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 153732 RECORDS. CPU TIME: 166.34 SEC, REAL TIME: 1519.85 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.42 500 610 702 700 900 950 970 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 10 122.05 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(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 19847.02 1544.37 484.28 20.45 23.54 0.84 933.20 1771.05 412.99 24.18 21.57 REAL TIME * 37222.96 SEC DISK USED * 161.91 GB SF USED * 386.10 MB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.42 500 610 702 700 900 950 970 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 11 128.70 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(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 20799.05 951.93 1544.37 484.28 20.45 23.54 0.84 933.20 1771.05 412.99 24.18 REAL TIME * 38681.46 SEC DISK USED * 161.91 GB SF USED * 386.10 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(7) = -456.40538749 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 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 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 19.42 500 610 702 700 900 950 970 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 11 131.15 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(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 20799.73 0.67 951.93 1544.37 484.28 20.45 23.54 0.84 933.20 1771.05 412.99 REAL TIME * 38682.85 SEC DISK USED * 161.91 GB SF USED * 386.10 MB GA USED * 0.01 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: O4 H41 H42 O6 H61 H62 MOs in active region: 4.1 5.1 7.1 12.1 15.1 18.1 22.1 24.1 27.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment 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 =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.49344868 Mulliken net orbital population of active AOs = 0.10912207 Mulliken net opbital population on environment AOs = 21.38432661 Functions with sufficent density 1- 20 2 4 5 6 7 47 48 49 54 57 59 72 94 96 97 98 104 141 164 189 21- 40 256 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 41- 60 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 61- 80 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 81-100 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 101-120 356 357 358 359 360 361 362 363 364 365 366 367 368 370 372 373 375 376 417 438 121-140 440 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 141-160 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 161-180 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 181-200 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 201-213 540 541 542 543 544 545 546 547 548 549 550 551 552 Keeping basis centres : 1 [O] 2 [H] 3 [H] 4 [O] 5 [H] 6 [H] 7 [O] 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 47 48 49 54 55 56 57 58 59 72 94 96 97 98 21- 40 99 100 104 105 106 141 164 189 256 277 278 279 280 281 282 283 284 285 286 287 41- 60 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 61- 80 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 81-100 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 101-120 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 121-140 368 370 372 373 374 375 376 417 438 440 461 462 463 464 465 466 467 468 469 470 141-160 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 161-180 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 181-200 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 201-220 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 221-222 551 552 Number of functions is being trimmed from 552 to 222 Trimmed basis set is: Basis set: RE-BASIS Basis size: 222 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 -0.000115 0.000000 1 s 2299.000000 -0.000895 0.000000 1 s 522.400000 -0.004636 0.000000 1 s 147.300000 -0.018724 0.000000 1 s 47.550000 -0.058463 0.000000 1 s 16.760000 -0.136463 0.000000 1 s 6.207000 -0.175740 0.000000 1 s 1.752000 0.160934 0.000000 1 s 0.688200 0.603418 0.000000 1 s 0.238400 0.378765 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 1 p 7.749000 0.099740 1 p 2.280000 0.310492 1 p 0.715600 0.491026 1 p 0.214000 0.336337 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 3 s 33.870000 0.000000 3 s 5.095000 0.000000 3 s 1.159000 0.000000 3 s 0.325800 0.000000 3 s 0.102700 1.000000 4 s 15330.000000 -0.000115 0.000000 4 s 2299.000000 -0.000895 0.000000 4 s 522.400000 -0.004636 0.000000 4 s 147.300000 -0.018724 0.000000 4 s 47.550000 -0.058463 0.000000 4 s 16.760000 -0.136463 0.000000 4 s 6.207000 -0.175740 0.000000 4 s 1.752000 0.160934 0.000000 4 s 0.688200 0.603418 0.000000 4 s 0.238400 0.378765 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 4 p 7.749000 0.099740 0.000000 4 p 2.280000 0.310492 0.000000 4 p 0.715600 0.491026 0.000000 4 p 0.214000 0.336337 1.000000 5 s 33.870000 0.000000 5 s 5.095000 0.000000 5 s 1.159000 0.000000 5 s 0.325800 0.000000 5 s 0.102700 1.000000 6 s 33.870000 0.000000 6 s 5.095000 0.000000 6 s 1.159000 0.000000 6 s 0.325800 0.000000 6 s 0.102700 1.000000 7 s 0.073760 1.000000 8 s 33.870000 0.000000 8 s 5.095000 0.000000 8 s 1.159000 0.000000 8 s 0.325800 0.000000 8 s 0.102700 1.000000 9 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 9 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 9 s 522.400000 0.020243 -0.004636 0.000000 0.000000 9 s 147.300000 0.079181 -0.018724 0.000000 0.000000 9 s 47.550000 0.230687 -0.058463 0.000000 0.000000 9 s 16.760000 0.433118 -0.136463 0.000000 0.000000 9 s 6.207000 0.350260 -0.175740 0.000000 0.000000 9 s 1.752000 0.042728 0.160934 1.000000 0.000000 9 s 0.688200 -0.008154 0.603418 0.000000 0.000000 9 s 0.238400 0.002381 0.378765 0.000000 1.000000 9 s 0.073760 1.000000 9 p 34.460000 0.015928 0.000000 0.000000 9 p 7.749000 0.099740 0.000000 0.000000 9 p 2.280000 0.310492 0.000000 0.000000 9 p 0.715600 0.491026 1.000000 0.000000 9 p 0.214000 0.336337 0.000000 1.000000 9 p 0.059740 1.000000 9 d 2.314000 0.577350 9 d 0.645000 0.577350 9 d 0.214000 0.577350 9 f 1.428000 0.258199 9 f 0.500000 0.258199 10 s 33.870000 0.006068 0.000000 0.000000 10 s 5.095000 0.045308 0.000000 0.000000 10 s 1.159000 0.202822 0.000000 0.000000 10 s 0.325800 0.503903 1.000000 0.000000 10 s 0.102700 0.383421 0.000000 1.000000 10 s 0.025260 1.000000 10 p 1.407000 1.000000 10 p 0.388000 1.000000 10 p 0.102000 1.000000 10 d 1.057000 0.577350 10 d 0.247000 0.577350 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 15330.000000 -0.000115 0.000000 12 s 2299.000000 -0.000895 0.000000 12 s 522.400000 -0.004636 0.000000 12 s 147.300000 -0.018724 0.000000 12 s 47.550000 -0.058463 0.000000 12 s 16.760000 -0.136463 0.000000 12 s 6.207000 -0.175740 0.000000 12 s 1.752000 0.160934 0.000000 12 s 0.688200 0.603418 0.000000 12 s 0.238400 0.378765 1.000000 12 s 0.073760 1.000000 12 p 34.460000 0.015928 12 p 7.749000 0.099740 12 p 2.280000 0.310492 12 p 0.715600 0.491026 12 p 0.214000 0.336337 13 s 33.870000 0.000000 13 s 5.095000 0.000000 13 s 1.159000 0.000000 13 s 0.325800 0.000000 13 s 0.102700 1.000000 14 s 33.870000 0.006068 0.000000 14 s 5.095000 0.045308 0.000000 14 s 1.159000 0.202822 0.000000 14 s 0.325800 0.503903 0.000000 14 s 0.102700 0.383421 1.000000 15 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 15 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 15 s 522.400000 0.020243 -0.004636 0.000000 0.000000 15 s 147.300000 0.079181 -0.018724 0.000000 0.000000 15 s 47.550000 0.230687 -0.058463 0.000000 0.000000 15 s 16.760000 0.433118 -0.136463 0.000000 0.000000 15 s 6.207000 0.350260 -0.175740 0.000000 0.000000 15 s 1.752000 0.042728 0.160934 1.000000 0.000000 15 s 0.688200 -0.008154 0.603418 0.000000 0.000000 15 s 0.238400 0.002381 0.378765 0.000000 1.000000 15 s 0.073760 1.000000 15 p 34.460000 0.015928 0.000000 0.000000 15 p 7.749000 0.099740 0.000000 0.000000 15 p 2.280000 0.310492 0.000000 0.000000 15 p 0.715600 0.491026 1.000000 0.000000 15 p 0.214000 0.336337 0.000000 1.000000 15 p 0.059740 1.000000 15 d 2.314000 0.577350 15 d 0.645000 0.577350 15 d 0.214000 0.577350 15 f 1.428000 0.258199 15 f 0.500000 0.258199 16 s 33.870000 0.006068 0.000000 0.000000 16 s 5.095000 0.045308 0.000000 0.000000 16 s 1.159000 0.202822 0.000000 0.000000 16 s 0.325800 0.503903 1.000000 0.000000 16 s 0.102700 0.383421 0.000000 1.000000 16 s 0.025260 1.000000 16 p 1.407000 1.000000 16 p 0.388000 1.000000 16 p 0.102000 1.000000 16 d 1.057000 0.577350 16 d 0.247000 0.577350 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 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 0.00 3.135930584 -0.914926021 -2.623419851 8 H32 0.00 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 8.00 -1.929325336 -2.162116917 2.694734336 16 H61 1.00 -2.073694742 -2.741486160 0.942434764 17 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 1.846291640 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 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 2- 1- 3 106.34164224 5- 4- 6 101.80474077 10- 9-11 105.77218906 13-12-14 103.98227843 16-15-17 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 362 NUMBER OF SYMMETRY AOS: 336 NUMBER OF CONTRACTIONS: 222 ( 222A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.150E-03 0.251E-03 0.277E-03 0.281E-03 0.419E-03 0.603E-03 0.829E-03 0.103E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1325.400 MB (compressed) written to integral file ( 47.6%) Node minimum: 303.563 MB, node maximum: 358.875 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 76595064. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 5 SEGMENT LENGTH: 15998348 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 348256773. AND WROTE 73591413. INTEGRALS IN 213 RECORDS. CPU TIME: 15.53 SEC, REAL TIME: 19.83 SEC SORT2 READ 294249264. AND WROTE 306367881. INTEGRALS IN 5476 RECORDS. CPU TIME: 2.84 SEC, REAL TIME: 7.39 SEC Node minimum: 76582688. Node maximum: 76601253. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -267.66633157501201 36.399819670643168 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 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 0.00 3.135930584 -0.914926021 -2.623419851 8 H32 0.00 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 8.00 -1.929325336 -2.162116917 2.694734336 16 H61 1.00 -2.073694742 -2.741486160 0.942434764 17 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 1.846291640 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 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 2- 1- 3 106.34164224 5- 4- 6 101.80474077 10- 9-11 105.77218906 13-12-14 103.98227843 16-15-17 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 362 NUMBER OF SYMMETRY AOS: 336 NUMBER OF CONTRACTIONS: 222 ( 222A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.150E-03 0.251E-03 0.277E-03 0.281E-03 0.419E-03 0.603E-03 0.829E-03 0.103E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1325.400 MB (compressed) written to integral file ( 47.6%) Node minimum: 288.621 MB, node maximum: 347.603 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 76595064. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 5 SEGMENT LENGTH: 15998348 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 348256773. AND WROTE 73591413. INTEGRALS IN 213 RECORDS. CPU TIME: 17.33 SEC, REAL TIME: 25.58 SEC SORT2 READ 294249264. AND WROTE 306367881. INTEGRALS IN 4404 RECORDS. CPU TIME: 6.36 SEC, REAL TIME: 12.39 SEC Node minimum: 76582688. Node maximum: 76601253. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.28 500 610 700 702 900 950 970 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 17 141.79 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 PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 20948.73 32.37 0.67 951.93 1544.37 484.28 20.45 23.54 0.84 933.20 1771.05 REAL TIME * 38895.57 SEC DISK USED * 161.91 GB SF USED * 386.10 MB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -428.40947731 119.802882 -38.58314 -5.07129 14.44225 0 start 2 0.000D+00 0.952D-01 -450.03003148 242.458581 0.32510 2.53439 -2.01071 1 diag 3 0.598D+00 0.734D-01 -456.21927390 193.405092 0.85943 1.21849 -1.42559 2 diag 4 0.556D-01 0.913D-02 -456.39714740 186.996226 -0.17688 1.27524 -0.98141 3 diag 5 0.744D-02 0.224D-02 -456.40327046 187.680160 -0.22257 1.29917 -0.96952 4 diag 6 0.161D-02 0.536D-03 -456.40372713 187.786191 -0.26058 1.30359 -0.96918 5 diag 7 0.439D-03 0.201D-03 -456.40380410 187.800856 -0.27118 1.30644 -0.96299 6 diag 8 0.146D-03 0.494D-04 -456.40381075 187.780779 -0.27398 1.30544 -0.96192 7 orth 9 0.429D-04 0.902D-05 -456.40381114 187.779299 -0.27492 1.30542 -0.96141 8 diag 10 0.109D-04 0.178D-05 -456.40381116 187.779536 -0.27492 1.30541 -0.96137 9 diag 11 0.232D-05 0.275D-06 -456.40381115 187.779572 -0.27491 1.30542 -0.96137 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.403811154495 Nuclear energy -267.66633158 One-electron energy -282.62726580 Two-electron energy 93.88978575 Projector correction 0.4687E-06 Virial quotient -3.00414270 !RHF STATE 1.1 Dipole moment -0.27491309 1.30541533 -0.96137266 Dipole moment /Debye -0.69871361 3.31781749 -2.44340553 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.563408 -20.551319 -1.350747 -1.338793 -0.715537 -0.692360 -0.608193 -0.575637 -0.517831 -0.510021 11.1 12.1 0.037268 0.060097 HOMO 10.1 -0.510021 = -13.8784eV LUMO 11.1 0.037268 = 1.0141eV LUMO-HOMO 0.547289 = 14.8925eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.28 500 610 700 702 900 950 970 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 18 142.89 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(T) HF INT IBBA HF CPU TIMES * 20975.04 26.31 32.37 0.67 951.93 1544.37 484.28 20.45 23.54 0.84 933.20 REAL TIME * 38932.66 SEC DISK USED * 161.91 GB SF USED * 386.10 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(7) = -456.40381115 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 212 ( 212 ) 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: 1696 Number of doubly external CSFs: 1439056 Total number of CSFs: 1440753 Length of J-op integral file: 0.00 MB Length of K-op integral file: 3.40 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 104.54 Mwords without degradation in triples Integral transformation finished. Total CPU: 53.16 sec, npass= 1 Memory used: 53.52 MW Reference energy: -456.40381163 MP2 singlet pair energy: -0.33926977 MP2 triplet pair energy: -0.19602659 MP2 correlation energy: -0.53529636 MP2 total energy: -456.93910799 SCS-MP2 correlation energy: -0.52909583 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.93290746 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12370483 -0.54358268 -456.94739431 -0.00828632 0.00217854 0.15D-02 0.18D-02 1 1 74.60 22.15 2 1.13045519 -0.54418924 -456.94800087 -0.00060657 -0.00912064 0.19D-04 0.20D-03 2 2 96.18 22.37 3 1.13278805 -0.54430364 -456.94811526 -0.00011439 -0.00163261 0.15D-04 0.87D-05 3 3 117.68 22.65 4 1.13351150 -0.54429735 -456.94810897 0.00000629 -0.00036123 0.67D-06 0.88D-06 4 4 138.54 22.38 5 1.13364774 -0.54429292 -456.94810455 0.00000443 -0.00004501 0.21D-06 0.57D-07 5 5 159.79 22.32 6 1.13369331 -0.54428845 -456.94810007 0.00000447 -0.00000995 0.20D-07 0.47D-08 6 6 181.28 22.35 7 1.13370243 -0.54428812 -456.94809975 0.00000033 -0.00000100 0.20D-08 0.87D-09 6 1 202.26 22.31 8 1.13370417 -0.54428808 -456.94809970 0.00000004 0.00000052 0.38D-09 0.13D-09 6 3 223.67 22.37 Norm of t1 vector: 0.05120627 S-energy: -0.00000039 T1 diagnostic: 0.00905208 D1 diagnostic: 0.02059301 Total CPU time for triples: 330.83 sec RESULTS ======= Reference energy -456.403811627526 CCSD singlet pair energy -0.369554126996 CCSD triplet pair energy -0.174733558086 CCSD correlation energy -0.544288075739 Triples (T) contribution -0.017140364169 Total correlation energy -0.561428439908 CCSD total energy -456.948099703265 CCSD[T] energy -456.965789227436 CCSD-T energy -456.964927381692 !CCSD(T) total energy -456.965240067434 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 53.48 3.87 57.35 58.35 CCSD iterations 170.25 6.14 176.39 179.08 Triples 330.83 2.66 333.49 333.59 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 4293753 Max. memory used in ccsd: 5525017 Max. memory used in cckext: 3960369 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 337.80 500 610 700 702 900 950 970 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 18 142.89 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(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 21529.70 554.64 26.31 32.37 0.67 951.93 1544.37 484.28 20.45 23.54 0.84 REAL TIME * 39504.20 SEC DISK USED * 162.00 GB SF USED * 456.99 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(7) = -456.96524007 AU SETTING CORRECT(7) = -0.00157633 AU SETTING FINAL_CORRECT(7) = -456.96681640 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 8.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) 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 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.725 MB (compressed) written to integral file ( 40.7%) Node minimum: 9872.081 MB, node maximum: 10393.747 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 978.61 SEC, REAL TIME: 1263.36 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 153636 RECORDS. CPU TIME: 105.65 SEC, REAL TIME: 920.92 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.43 500 610 702 700 900 950 970 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 11 141.44 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(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 22829.36 1299.59 554.64 26.31 32.37 0.67 951.93 1544.37 484.28 20.45 23.54 REAL TIME * 42008.88 SEC DISK USED * 162.23 GB SF USED * 456.99 MB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.43 500 610 702 700 900 950 970 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 12 148.09 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(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 23778.55 949.16 1299.59 554.64 26.31 32.37 0.67 951.93 1544.37 484.28 20.45 REAL TIME * 43180.23 SEC DISK USED * 162.23 GB SF USED * 456.99 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(8) = -456.40538749 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 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 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 19.43 500 610 702 700 900 950 970 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 12 150.54 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(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 23779.14 0.58 949.16 1299.59 554.64 26.31 32.37 0.67 951.93 1544.37 484.28 REAL TIME * 43184.08 SEC DISK USED * 162.23 GB SF USED * 456.99 MB GA USED * 0.01 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: O4 H41 H42 O6 H61 H62 MOs in active region: 4.1 5.1 7.1 12.1 15.1 18.1 22.1 24.1 27.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment 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 =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.49344868 Mulliken net orbital population of active AOs = 0.10912207 Mulliken net opbital population on environment AOs = 21.38432661 Functions with sufficent density 1- 20 2 4 5 6 7 15 47 48 49 54 57 59 72 94 96 97 98 104 141 164 21- 40 189 233 256 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 41- 60 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 61- 80 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 81-100 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 101-120 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 370 372 373 375 376 121-140 385 417 438 440 448 449 450 461 462 463 464 465 466 467 468 469 470 471 472 473 141-160 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 161-180 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 181-200 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 201-219 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 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 15 16 17 47 48 49 54 55 56 57 58 59 72 94 21- 40 96 97 98 99 100 104 105 106 141 164 189 233 256 277 278 279 280 281 282 283 41- 60 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 61- 80 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 81-100 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 101-120 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 121-140 364 365 366 367 368 370 372 373 374 375 376 383 384 385 417 438 440 448 449 450 141-160 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 161-180 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 181-200 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 201-220 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 221-232 541 542 543 544 545 546 547 548 549 550 551 552 Number of functions is being trimmed from 552 to 232 Trimmed basis set is: Basis set: RE-BASIS Basis size: 232 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 -0.000115 0.000000 1 s 2299.000000 -0.000895 0.000000 1 s 522.400000 -0.004636 0.000000 1 s 147.300000 -0.018724 0.000000 1 s 47.550000 -0.058463 0.000000 1 s 16.760000 -0.136463 0.000000 1 s 6.207000 -0.175740 0.000000 1 s 1.752000 0.160934 0.000000 1 s 0.688200 0.603418 0.000000 1 s 0.238400 0.378765 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 1 p 7.749000 0.099740 1 p 2.280000 0.310492 1 p 0.715600 0.491026 1 p 0.214000 0.336337 1 p 0.059740 1.000000 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 3 s 33.870000 0.000000 3 s 5.095000 0.000000 3 s 1.159000 0.000000 3 s 0.325800 0.000000 3 s 0.102700 1.000000 4 s 15330.000000 -0.000115 0.000000 4 s 2299.000000 -0.000895 0.000000 4 s 522.400000 -0.004636 0.000000 4 s 147.300000 -0.018724 0.000000 4 s 47.550000 -0.058463 0.000000 4 s 16.760000 -0.136463 0.000000 4 s 6.207000 -0.175740 0.000000 4 s 1.752000 0.160934 0.000000 4 s 0.688200 0.603418 0.000000 4 s 0.238400 0.378765 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 4 p 7.749000 0.099740 0.000000 4 p 2.280000 0.310492 0.000000 4 p 0.715600 0.491026 0.000000 4 p 0.214000 0.336337 1.000000 5 s 33.870000 0.000000 5 s 5.095000 0.000000 5 s 1.159000 0.000000 5 s 0.325800 0.000000 5 s 0.102700 1.000000 6 s 33.870000 0.000000 6 s 5.095000 0.000000 6 s 1.159000 0.000000 6 s 0.325800 0.000000 6 s 0.102700 1.000000 7 s 0.073760 1.000000 8 s 33.870000 0.000000 8 s 5.095000 0.000000 8 s 1.159000 0.000000 8 s 0.325800 0.000000 8 s 0.102700 1.000000 9 s 33.870000 0.000000 9 s 5.095000 0.000000 9 s 1.159000 0.000000 9 s 0.325800 0.000000 9 s 0.102700 1.000000 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 -0.000115 0.000000 13 s 2299.000000 -0.000895 0.000000 13 s 522.400000 -0.004636 0.000000 13 s 147.300000 -0.018724 0.000000 13 s 47.550000 -0.058463 0.000000 13 s 16.760000 -0.136463 0.000000 13 s 6.207000 -0.175740 0.000000 13 s 1.752000 0.160934 0.000000 13 s 0.688200 0.603418 0.000000 13 s 0.238400 0.378765 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 13 p 7.749000 0.099740 13 p 2.280000 0.310492 13 p 0.715600 0.491026 13 p 0.214000 0.336337 13 p 0.059740 1.000000 14 s 33.870000 0.000000 14 s 5.095000 0.000000 14 s 1.159000 0.000000 14 s 0.325800 0.000000 14 s 0.102700 1.000000 15 s 33.870000 0.006068 0.000000 15 s 5.095000 0.045308 0.000000 15 s 1.159000 0.202822 0.000000 15 s 0.325800 0.503903 0.000000 15 s 0.102700 0.383421 1.000000 15 p 0.102000 1.000000 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 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 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: 20 NUMBER OF PRIMITIVE AOS: 376 NUMBER OF SYMMETRY AOS: 350 NUMBER OF CONTRACTIONS: 232 ( 232A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.111E-03 0.193E-03 0.210E-03 0.251E-03 0.325E-03 0.415E-03 0.762E-03 0.876E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1582.825 MB (compressed) written to integral file ( 48.0%) Node minimum: 364.380 MB, node maximum: 429.916 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 91327612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 15998348 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 412533453. AND WROTE 87964422. INTEGRALS IN 255 RECORDS. CPU TIME: 21.13 SEC, REAL TIME: 29.38 SEC SORT2 READ 352234967. AND WROTE 365269906. INTEGRALS IN 5560 RECORDS. CPU TIME: 4.15 SEC, REAL TIME: 8.71 SEC Node minimum: 91307341. Node maximum: 91327612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -267.66633157501201 36.399819670643168 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 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 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: 20 NUMBER OF PRIMITIVE AOS: 376 NUMBER OF SYMMETRY AOS: 350 NUMBER OF CONTRACTIONS: 232 ( 232A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.111E-03 0.193E-03 0.210E-03 0.251E-03 0.325E-03 0.415E-03 0.762E-03 0.876E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1582.825 MB (compressed) written to integral file ( 48.0%) Node minimum: 388.497 MB, node maximum: 402.391 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 91327612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 15998348 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 412533453. AND WROTE 87964422. INTEGRALS IN 255 RECORDS. CPU TIME: 22.31 SEC, REAL TIME: 26.57 SEC SORT2 READ 352234967. AND WROTE 365269906. INTEGRALS IN 5928 RECORDS. CPU TIME: 3.90 SEC, REAL TIME: 15.92 SEC Node minimum: 91307341. Node maximum: 91327612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.41 500 610 700 900 950 970 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 16 161.26 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 PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 23950.69 36.34 0.58 949.16 1299.59 554.64 26.31 32.37 0.67 951.93 1544.37 REAL TIME * 43429.33 SEC DISK USED * 162.23 GB SF USED * 456.99 MB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -427.63760461 117.879792 -40.52542 -4.24093 15.94805 0 start 2 0.000D+00 0.916D-01 -449.81465011 243.449585 0.32346 2.54057 -2.02540 1 diag 3 0.750D+00 0.730D-01 -456.16916549 194.993384 0.87179 1.25370 -1.46593 2 diag 4 0.539D-01 0.100D-01 -456.39666686 186.996079 -0.15956 1.26648 -0.98901 3 diag 5 0.798D-02 0.231D-02 -456.40344309 187.678923 -0.22027 1.29698 -0.96917 4 diag 6 0.178D-02 0.555D-03 -456.40394759 187.782645 -0.25982 1.30254 -0.96846 5 diag 7 0.453D-03 0.207D-03 -456.40403290 187.799835 -0.27133 1.30622 -0.96173 6 diag 8 0.159D-03 0.490D-04 -456.40403985 187.779077 -0.27432 1.30541 -0.96056 7 orth 9 0.432D-04 0.917D-05 -456.40404025 187.777371 -0.27533 1.30545 -0.96003 8 diag 10 0.111D-04 0.180D-05 -456.40404027 187.777659 -0.27534 1.30544 -0.96000 9 diag 11 0.227D-05 0.285D-06 -456.40404027 187.777702 -0.27533 1.30545 -0.95999 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.404040272010 Nuclear energy -267.66633158 One-electron energy -282.62655956 Two-electron energy 93.88885076 Projector correction 0.1001E-06 Virial quotient -3.00416081 !RHF STATE 1.1 Dipole moment -0.27533053 1.30544537 -0.95999374 Dipole moment /Debye -0.69977456 3.31789385 -2.43990089 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.563414 -20.551479 -1.350770 -1.338871 -0.715569 -0.692480 -0.608238 -0.575677 -0.517860 -0.510072 11.1 12.1 0.036332 0.057673 HOMO 10.1 -0.510072 = -13.8798eV LUMO 11.1 0.036332 = 0.9886eV LUMO-HOMO 0.546403 = 14.8684eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.41 500 610 700 900 950 970 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 17 162.45 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(T) HF INT IBBA HF CPU TIMES * 23981.31 30.61 36.34 0.58 949.16 1299.59 554.64 26.31 32.37 0.67 951.93 REAL TIME * 43477.24 SEC DISK USED * 162.23 GB SF USED * 456.99 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(8) = -456.40404027 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 222 ( 222 ) 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: 1776 Number of doubly external CSFs: 1577976 Total number of CSFs: 1579753 Length of J-op integral file: 0.00 MB Length of K-op integral file: 3.71 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 119.78 Mwords without degradation in triples Integral transformation finished. Total CPU: 63.71 sec, npass= 1 Memory used: 60.88 MW Reference energy: -456.40404037 MP2 singlet pair energy: -0.33935302 MP2 triplet pair energy: -0.19605853 MP2 correlation energy: -0.53541155 MP2 total energy: -456.93945192 SCS-MP2 correlation energy: -0.52921560 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.93325597 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12373178 -0.54368325 -456.94772362 -0.00827170 0.00220224 0.15D-02 0.18D-02 1 1 93.97 30.57 2 1.13048861 -0.54428741 -456.94832778 -0.00060416 -0.00912572 0.19D-04 0.20D-03 2 2 125.14 31.38 3 1.13282332 -0.54440185 -456.94844222 -0.00011444 -0.00163349 0.15D-04 0.87D-05 3 3 156.55 31.86 4 1.13354745 -0.54439535 -456.94843572 0.00000650 -0.00036156 0.67D-06 0.89D-06 4 4 188.80 32.30 5 1.13368409 -0.54439093 -456.94843130 0.00000442 -0.00004522 0.21D-06 0.57D-07 5 5 214.78 31.33 6 1.13372964 -0.54438646 -456.94842683 0.00000447 -0.00000995 0.20D-07 0.48D-08 6 6 242.95 31.02 7 1.13373878 -0.54438613 -456.94842650 0.00000033 -0.00000101 0.21D-08 0.89D-09 6 1 270.05 30.67 8 1.13374053 -0.54438609 -456.94842646 0.00000004 0.00000050 0.39D-09 0.13D-09 6 3 299.10 30.67 Norm of t1 vector: 0.05125983 S-energy: -0.00000040 T1 diagnostic: 0.00906154 D1 diagnostic: 0.02060077 Total CPU time for triples: 394.11 sec RESULTS ======= Reference energy -456.404040368441 CCSD singlet pair energy -0.369631297509 CCSD triplet pair energy -0.174754388718 CCSD correlation energy -0.544386087911 Triples (T) contribution -0.017152255520 Total correlation energy -0.561538343430 CCSD total energy -456.948426456352 CCSD[T] energy -456.966129247604 CCSD-T energy -456.965265663083 !CCSD(T) total energy -456.965578711872 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 64.03 8.23 72.26 73.69 CCSD iterations 235.14 8.60 243.74 245.53 Triples 394.11 3.11 397.22 397.24 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 4700313 Max. memory used in ccsd: 6051857 Max. memory used in cckext: 4322181 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 385.32 500 610 700 900 950 970 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 17 162.45 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(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 24674.66 693.35 30.61 36.34 0.58 949.16 1299.59 554.64 26.31 32.37 0.67 REAL TIME * 44194.16 SEC DISK USED * 162.31 GB SF USED * 516.62 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(8) = -456.96557871 AU SETTING CORRECT(8) = -0.00134721 AU SETTING FINAL_CORRECT(8) = -456.96692593 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 9.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) 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 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.988 MB (compressed) written to integral file ( 40.7%) Node minimum: 9409.921 MB, node maximum: 10688.397 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 906.42 SEC, REAL TIME: 1203.21 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 163092 RECORDS. CPU TIME: 130.81 SEC, REAL TIME: 1152.99 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 12 160.87 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(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 25914.67 1239.93 693.35 30.61 36.34 0.58 949.16 1299.59 554.64 26.31 32.37 REAL TIME * 46797.61 SEC DISK USED * 162.93 GB SF USED * 516.62 MB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 13 167.52 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(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 26797.15 882.29 1239.93 693.35 30.61 36.34 0.58 949.16 1299.59 554.64 26.31 REAL TIME * 47934.25 SEC DISK USED * 162.93 GB SF USED * 516.62 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(9) = -456.40538749 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 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 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 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 13 169.97 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(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 26797.76 0.60 882.29 1239.93 693.35 30.61 36.34 0.58 949.16 1299.59 554.64 REAL TIME * 47935.92 SEC DISK USED * 162.93 GB SF USED * 516.62 MB GA USED * 0.01 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: O4 H41 H42 O6 H61 H62 MOs in active region: 4.1 5.1 7.1 12.1 15.1 18.1 22.1 24.1 27.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment 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 =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.49344868 Mulliken net orbital population of active AOs = 0.10912207 Mulliken net opbital population on environment AOs = 21.38432661 Functions with sufficent density 1- 20 2 4 5 6 7 15 47 48 49 54 57 59 68 72 94 96 97 98 104 107 21- 40 141 164 189 233 256 266 277 278 279 280 281 282 283 284 285 286 287 288 289 290 41- 60 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 61- 80 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 81-100 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 101-120 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 370 372 121-140 373 375 376 382 385 417 438 440 448 449 450 461 462 463 464 465 466 467 468 469 141-160 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 161-180 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 181-200 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 201-220 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 221-223 550 551 552 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 15 16 17 47 48 49 54 55 56 57 58 59 65 66 21- 40 67 68 69 72 94 96 97 98 99 100 104 105 106 107 108 109 141 164 189 233 41- 60 256 264 265 266 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 61- 80 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 81-100 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 101-120 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 121-140 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 370 372 373 374 141-160 375 376 380 381 382 383 384 385 417 438 440 448 449 450 461 462 463 464 465 466 161-180 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 181-200 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 201-220 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 221-240 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 241-246 547 548 549 550 551 552 Number of functions is being trimmed from 552 to 246 Trimmed basis set is: Basis set: RE-BASIS Basis size: 246 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 -0.000115 0.000000 1 s 2299.000000 -0.000895 0.000000 1 s 522.400000 -0.004636 0.000000 1 s 147.300000 -0.018724 0.000000 1 s 47.550000 -0.058463 0.000000 1 s 16.760000 -0.136463 0.000000 1 s 6.207000 -0.175740 0.000000 1 s 1.752000 0.160934 0.000000 1 s 0.688200 0.603418 0.000000 1 s 0.238400 0.378765 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 1 p 7.749000 0.099740 1 p 2.280000 0.310492 1 p 0.715600 0.491026 1 p 0.214000 0.336337 1 p 0.059740 1.000000 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 0.247000 0.577350 3 s 33.870000 0.000000 3 s 5.095000 0.000000 3 s 1.159000 0.000000 3 s 0.325800 0.000000 3 s 0.102700 1.000000 4 s 15330.000000 -0.000115 0.000000 4 s 2299.000000 -0.000895 0.000000 4 s 522.400000 -0.004636 0.000000 4 s 147.300000 -0.018724 0.000000 4 s 47.550000 -0.058463 0.000000 4 s 16.760000 -0.136463 0.000000 4 s 6.207000 -0.175740 0.000000 4 s 1.752000 0.160934 0.000000 4 s 0.688200 0.603418 0.000000 4 s 0.238400 0.378765 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 4 p 7.749000 0.099740 0.000000 4 p 2.280000 0.310492 0.000000 4 p 0.715600 0.491026 0.000000 4 p 0.214000 0.336337 1.000000 4 p 0.059740 1.000000 5 s 33.870000 0.000000 5 s 5.095000 0.000000 5 s 1.159000 0.000000 5 s 0.325800 0.000000 5 s 0.102700 1.000000 6 s 33.870000 0.000000 6 s 5.095000 0.000000 6 s 1.159000 0.000000 6 s 0.325800 0.000000 6 s 0.102700 1.000000 7 s 0.073760 1.000000 8 s 33.870000 0.000000 8 s 5.095000 0.000000 8 s 1.159000 0.000000 8 s 0.325800 0.000000 8 s 0.102700 1.000000 9 s 33.870000 0.000000 9 s 5.095000 0.000000 9 s 1.159000 0.000000 9 s 0.325800 0.000000 9 s 0.102700 1.000000 9 p 0.102000 1.000000 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 -0.000115 0.000000 13 s 2299.000000 -0.000895 0.000000 13 s 522.400000 -0.004636 0.000000 13 s 147.300000 -0.018724 0.000000 13 s 47.550000 -0.058463 0.000000 13 s 16.760000 -0.136463 0.000000 13 s 6.207000 -0.175740 0.000000 13 s 1.752000 0.160934 0.000000 13 s 0.688200 0.603418 0.000000 13 s 0.238400 0.378765 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 13 p 7.749000 0.099740 0.000000 13 p 2.280000 0.310492 0.000000 13 p 0.715600 0.491026 0.000000 13 p 0.214000 0.336337 1.000000 13 p 0.059740 1.000000 14 s 33.870000 0.000000 14 s 5.095000 0.000000 14 s 1.159000 0.000000 14 s 0.325800 0.000000 14 s 0.102700 1.000000 15 s 33.870000 0.006068 0.000000 15 s 5.095000 0.045308 0.000000 15 s 1.159000 0.202822 0.000000 15 s 0.325800 0.503903 0.000000 15 s 0.102700 0.383421 1.000000 15 p 0.102000 1.000000 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 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 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: 20 NUMBER OF PRIMITIVE AOS: 388 NUMBER OF SYMMETRY AOS: 361 NUMBER OF CONTRACTIONS: 246 ( 246A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.873E-04 0.138E-03 0.190E-03 0.219E-03 0.305E-03 0.363E-03 0.503E-03 0.600E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 2003.829 MB (compressed) written to integral file ( 48.4%) Node minimum: 457.179 MB, node maximum: 547.881 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 115383240. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 8 SEGMENT LENGTH: 15998348 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 518050824. AND WROTE 111788498. INTEGRALS IN 323 RECORDS. CPU TIME: 24.51 SEC, REAL TIME: 33.42 SEC SORT2 READ 447059635. AND WROTE 461517771. INTEGRALS IN 7200 RECORDS. CPU TIME: 4.44 SEC, REAL TIME: 12.47 SEC Node minimum: 115368050. Node maximum: 115390836. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -267.66633157501201 36.399819670643168 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 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 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: 20 NUMBER OF PRIMITIVE AOS: 388 NUMBER OF SYMMETRY AOS: 361 NUMBER OF CONTRACTIONS: 246 ( 246A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.873E-04 0.138E-03 0.190E-03 0.219E-03 0.305E-03 0.363E-03 0.503E-03 0.600E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 2003.829 MB (compressed) written to integral file ( 48.4%) Node minimum: 488.899 MB, node maximum: 517.210 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 115383240. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 8 SEGMENT LENGTH: 15998348 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 518050824. AND WROTE 111788498. INTEGRALS IN 323 RECORDS. CPU TIME: 23.71 SEC, REAL TIME: 30.08 SEC SORT2 READ 447059635. AND WROTE 461517771. INTEGRALS IN 7892 RECORDS. CPU TIME: 8.90 SEC, REAL TIME: 15.43 SEC Node minimum: 115368050. Node maximum: 115390836. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.65 500 610 700 900 950 970 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 17 180.94 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 PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 26987.86 43.90 0.60 882.29 1239.93 693.35 30.61 36.34 0.58 949.16 1299.59 REAL TIME * 48212.29 SEC DISK USED * 162.93 GB SF USED * 516.62 MB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -424.17169041 112.731020 -43.44765 3.45449 22.54991 0 start 2 0.000D+00 0.835D-01 -449.22118937 246.132377 0.23768 2.49722 -2.09531 1 diag 3 0.772D+00 0.741D-01 -455.92283183 200.542630 0.75075 1.30549 -1.65536 2 diag 4 0.525D-01 0.145D-01 -456.39496188 187.248225 -0.10975 1.22796 -1.03395 3 diag 5 0.998D-02 0.242D-02 -456.40360474 187.669982 -0.22011 1.28508 -0.97459 4 diag 6 0.199D-02 0.577D-03 -456.40419683 187.776441 -0.26228 1.29895 -0.96832 5 diag 7 0.492D-03 0.231D-03 -456.40430749 187.794596 -0.27332 1.30602 -0.95955 6 diag 8 0.170D-03 0.514D-04 -456.40431627 187.772060 -0.27677 1.30630 -0.95795 7 orth 9 0.446D-04 0.989D-05 -456.40431676 187.770154 -0.27782 1.30664 -0.95735 8 diag 10 0.114D-04 0.195D-05 -456.40431680 187.770634 -0.27780 1.30665 -0.95737 9 diag 11 0.230D-05 0.324D-06 -456.40431680 187.770688 -0.27779 1.30666 -0.95737 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.404316797294 Nuclear energy -267.66633158 One-electron energy -282.62332926 Two-electron energy 93.88534403 Projector correction -0.5551E-09 Virial quotient -3.00421216 !RHF STATE 1.1 Dipole moment -0.27779248 1.30665625 -0.95736823 Dipole moment /Debye -0.70603181 3.32097140 -2.43322794 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.563651 -20.551767 -1.350935 -1.339069 -0.715725 -0.692671 -0.608411 -0.575826 -0.518020 -0.510244 11.1 12.1 0.035298 0.056588 HOMO 10.1 -0.510244 = -13.8845eV LUMO 11.1 0.035298 = 0.9605eV LUMO-HOMO 0.545542 = 14.8450eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.65 500 610 700 900 950 970 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 18 182.27 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(T) HF INT IBBA HF CPU TIMES * 27024.58 36.71 43.90 0.60 882.29 1239.93 693.35 30.61 36.34 0.58 949.16 REAL TIME * 48253.32 SEC DISK USED * 162.93 GB SF USED * 516.62 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(9) = -456.40431680 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 236 ( 236 ) 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: 1888 Number of doubly external CSFs: 1783216 Total number of CSFs: 1785105 Length of J-op integral file: 0.00 MB Length of K-op integral file: 4.17 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 143.51 Mwords without degradation in triples Integral transformation finished. Total CPU: 64.82 sec, npass= 1 Memory used: 72.26 MW Reference energy: -456.40431680 MP2 singlet pair energy: -0.33954238 MP2 triplet pair energy: -0.19613342 MP2 correlation energy: -0.53567580 MP2 total energy: -456.93999260 SCS-MP2 correlation energy: -0.52948943 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.93380623 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12379790 -0.54390467 -456.94822146 -0.00822886 0.00226438 0.15D-02 0.18D-02 1 1 94.28 29.69 2 1.13056900 -0.54450435 -456.94882114 -0.00059968 -0.00913617 0.19D-04 0.21D-03 2 2 125.22 31.03 3 1.13291040 -0.54461917 -456.94893597 -0.00011482 -0.00163605 0.15D-04 0.88D-05 3 3 160.29 32.77 4 1.13363793 -0.54461231 -456.94892910 0.00000687 -0.00036265 0.68D-06 0.90D-06 4 4 194.09 33.33 5 1.13377631 -0.54460788 -456.94892467 0.00000443 -0.00004584 0.21D-06 0.58D-07 5 5 223.87 32.82 6 1.13382221 -0.54460337 -456.94892017 0.00000450 -0.00001000 0.20D-07 0.48D-08 6 6 254.23 32.60 7 1.13383139 -0.54460303 -456.94891983 0.00000034 -0.00000102 0.20D-08 0.90D-09 6 1 284.09 32.37 8 1.13383314 -0.54460299 -456.94891979 0.00000004 0.00000048 0.38D-09 0.13D-09 6 3 314.25 32.23 Norm of t1 vector: 0.05142531 S-energy: -0.00000043 T1 diagnostic: 0.00909080 D1 diagnostic: 0.02062681 Total CPU time for triples: 473.55 sec RESULTS ======= Reference energy -456.404316796623 CCSD singlet pair energy -0.369800523627 CCSD triplet pair energy -0.174802034520 CCSD correlation energy -0.544602989836 Triples (T) contribution -0.017178553179 Total correlation energy -0.561781543015 CCSD total energy -456.948919786459 CCSD[T] energy -456.966651773490 CCSD-T energy -456.965784564752 !CCSD(T) total energy -456.966098339638 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 65.22 13.17 78.39 79.40 CCSD iterations 249.11 8.08 257.19 258.04 Triples 473.55 3.30 476.85 477.25 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 5300409 Max. memory used in ccsd: 6829753 Max. memory used in cckext: 4855286 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 459.28 500 610 700 900 950 970 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 18 182.27 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(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 27812.56 787.95 36.71 43.90 0.60 882.29 1239.93 693.35 30.61 36.34 0.58 REAL TIME * 49069.77 SEC DISK USED * 163.05 GB SF USED * 608.40 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(9) = -456.96609834 AU SETTING CORRECT(9) = -0.00107069 AU SETTING FINAL_CORRECT(9) = -456.96716903 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 10.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) 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 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.988 MB (compressed) written to integral file ( 40.7%) Node minimum: 9926.083 MB, node maximum: 10241.966 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 1117.65 SEC, REAL TIME: 1373.45 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 151460 RECORDS. CPU TIME: 94.44 SEC, REAL TIME: 1211.56 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 13 180.50 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(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 29244.82 1432.24 787.95 36.71 43.90 0.60 882.29 1239.93 693.35 30.61 36.34 REAL TIME * 51952.08 SEC DISK USED * 163.41 GB SF USED * 608.40 MB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 14 187.15 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(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 30139.55 894.72 1432.24 787.95 36.71 43.90 0.60 882.29 1239.93 693.35 30.61 REAL TIME * 53025.55 SEC DISK USED * 163.41 GB SF USED * 608.40 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(10) = -456.40538749 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 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 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 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 14 189.60 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(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 30140.36 0.79 894.72 1432.24 787.95 36.71 43.90 0.60 882.29 1239.93 693.35 REAL TIME * 53027.27 SEC DISK USED * 163.41 GB SF USED * 608.40 MB GA USED * 0.01 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: O4 H41 H42 O6 H61 H62 MOs in active region: 4.1 5.1 7.1 12.1 15.1 18.1 22.1 24.1 27.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment 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 =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.49344868 Mulliken net orbital population of active AOs = 0.10912207 Mulliken net opbital population on environment AOs = 21.38432661 Functions with sufficent density 1- 20 2 4 5 6 7 15 47 48 49 50 54 57 59 68 70 72 80 94 96 97 21- 40 98 104 106 107 141 150 163 164 189 233 256 266 277 278 279 280 281 282 283 284 41- 60 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 61- 80 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 81-100 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 101-120 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 121-140 365 366 367 368 370 372 373 374 375 376 382 385 417 418 425 438 440 441 448 449 141-160 450 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 161-180 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 181-200 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 201-220 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 221-233 540 541 542 543 544 545 546 547 548 549 550 551 552 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 15 16 17 47 48 49 50 54 55 56 57 58 59 65 21- 40 66 67 68 69 70 72 80 81 82 94 96 97 98 99 100 104 105 106 107 108 41- 60 109 141 149 150 151 163 164 189 233 256 264 265 266 277 278 279 280 281 282 283 61- 80 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 81-100 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 101-120 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 121-140 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 141-160 364 365 366 367 368 370 372 373 374 375 376 380 381 382 383 384 385 417 418 425 161-180 426 427 438 440 441 448 449 450 461 462 463 464 465 466 467 468 469 470 471 472 181-200 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 201-220 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 221-240 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 241-260 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 Number of functions is being trimmed from 552 to 260 Trimmed basis set is: Basis set: RE-BASIS Basis size: 260 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 -0.000115 0.000000 1 s 2299.000000 -0.000895 0.000000 1 s 522.400000 -0.004636 0.000000 1 s 147.300000 -0.018724 0.000000 1 s 47.550000 -0.058463 0.000000 1 s 16.760000 -0.136463 0.000000 1 s 6.207000 -0.175740 0.000000 1 s 1.752000 0.160934 0.000000 1 s 0.688200 0.603418 0.000000 1 s 0.238400 0.378765 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 1 p 7.749000 0.099740 1 p 2.280000 0.310492 1 p 0.715600 0.491026 1 p 0.214000 0.336337 1 p 0.059740 1.000000 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 3 s 5.095000 0.045308 0.000000 3 s 1.159000 0.202822 0.000000 3 s 0.325800 0.503903 0.000000 3 s 0.102700 0.383421 1.000000 3 p 0.102000 1.000000 4 s 15330.000000 -0.000115 0.000000 4 s 2299.000000 -0.000895 0.000000 4 s 522.400000 -0.004636 0.000000 4 s 147.300000 -0.018724 0.000000 4 s 47.550000 -0.058463 0.000000 4 s 16.760000 -0.136463 0.000000 4 s 6.207000 -0.175740 0.000000 4 s 1.752000 0.160934 0.000000 4 s 0.688200 0.603418 0.000000 4 s 0.238400 0.378765 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 4 p 7.749000 0.099740 0.000000 4 p 2.280000 0.310492 0.000000 4 p 0.715600 0.491026 0.000000 4 p 0.214000 0.336337 1.000000 4 p 0.059740 1.000000 5 s 33.870000 0.000000 5 s 5.095000 0.000000 5 s 1.159000 0.000000 5 s 0.325800 0.000000 5 s 0.102700 1.000000 5 p 0.102000 1.000000 6 s 33.870000 0.000000 0.000000 6 s 5.095000 0.000000 0.000000 6 s 1.159000 0.000000 0.000000 6 s 0.325800 1.000000 0.000000 6 s 0.102700 0.000000 1.000000 7 s 0.073760 1.000000 8 s 33.870000 0.000000 8 s 5.095000 0.000000 8 s 1.159000 0.000000 8 s 0.325800 0.000000 8 s 0.102700 1.000000 9 s 33.870000 0.000000 9 s 5.095000 0.000000 9 s 1.159000 0.000000 9 s 0.325800 0.000000 9 s 0.102700 1.000000 9 p 0.102000 1.000000 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 -0.000115 0.000000 13 s 2299.000000 -0.000895 0.000000 13 s 522.400000 -0.004636 0.000000 13 s 147.300000 -0.018724 0.000000 13 s 47.550000 -0.058463 0.000000 13 s 16.760000 -0.136463 0.000000 13 s 6.207000 -0.175740 0.000000 13 s 1.752000 0.160934 0.000000 13 s 0.688200 0.603418 0.000000 13 s 0.238400 0.378765 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 13 p 7.749000 0.099740 0.000000 13 p 2.280000 0.310492 0.000000 13 p 0.715600 0.491026 0.000000 13 p 0.214000 0.336337 1.000000 13 p 0.059740 1.000000 14 s 33.870000 0.000000 14 s 5.095000 0.000000 14 s 1.159000 0.000000 14 s 0.325800 0.000000 14 s 0.102700 1.000000 14 s 0.025260 1.000000 14 p 0.102000 1.000000 15 s 33.870000 0.006068 0.000000 15 s 5.095000 0.045308 0.000000 15 s 1.159000 0.202822 0.000000 15 s 0.325800 0.503903 0.000000 15 s 0.102700 0.383421 1.000000 15 s 0.025260 1.000000 15 p 0.102000 1.000000 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 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 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: 20 NUMBER OF PRIMITIVE AOS: 400 NUMBER OF SYMMETRY AOS: 373 NUMBER OF CONTRACTIONS: 260 ( 260A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.701E-04 0.113E-03 0.180E-03 0.205E-03 0.223E-03 0.285E-03 0.332E-03 0.401E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 2493.252 MB (compressed) written to integral file ( 48.7%) Node minimum: 604.242 MB, node maximum: 651.428 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 143905612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 10 SEGMENT LENGTH: 15998348 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 640570785. AND WROTE 140017105. INTEGRALS IN 408 RECORDS. CPU TIME: 32.85 SEC, REAL TIME: 40.82 SEC SORT2 READ 559593705. AND WROTE 575639415. INTEGRALS IN 9512 RECORDS. CPU TIME: 8.84 SEC, REAL TIME: 28.94 SEC Node minimum: 143897130. Node maximum: 143922578. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -267.66633157501201 36.399819670643168 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 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 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: 20 NUMBER OF PRIMITIVE AOS: 400 NUMBER OF SYMMETRY AOS: 373 NUMBER OF CONTRACTIONS: 260 ( 260A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.701E-04 0.113E-03 0.180E-03 0.205E-03 0.223E-03 0.285E-03 0.332E-03 0.401E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 2493.252 MB (compressed) written to integral file ( 48.7%) Node minimum: 603.193 MB, node maximum: 648.282 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 143905612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 10 SEGMENT LENGTH: 15998348 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 640570785. AND WROTE 140017105. INTEGRALS IN 408 RECORDS. CPU TIME: 43.75 SEC, REAL TIME: 52.64 SEC SORT2 READ 559593705. AND WROTE 575639415. INTEGRALS IN 9476 RECORDS. CPU TIME: 10.94 SEC, REAL TIME: 29.37 SEC Node minimum: 143897130. Node maximum: 143922578. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.91 500 610 700 900 950 970 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 18 200.83 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 PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 30373.46 67.99 0.79 894.72 1432.24 787.95 36.71 43.90 0.60 882.29 1239.93 REAL TIME * 53339.58 SEC DISK USED * 163.41 GB SF USED * 608.40 MB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -423.44882390 112.307136 -46.24133 4.18989 22.95911 0 start 2 0.000D+00 0.772D-01 -449.14317180 246.473443 0.24109 2.50530 -2.08444 1 diag 3 0.791D+00 0.724D-01 -455.76862583 203.074687 0.73406 1.39651 -1.67249 2 diag 4 0.489D-01 0.167D-01 -456.39414665 187.674415 -0.07079 1.23037 -1.05339 3 diag 5 0.109D-01 0.227D-02 -456.40359400 187.663931 -0.21586 1.28375 -0.97373 4 diag 6 0.198D-02 0.610D-03 -456.40428399 187.772241 -0.26135 1.29799 -0.96830 5 diag 7 0.499D-03 0.242D-03 -456.40441237 187.794224 -0.27377 1.30576 -0.95934 6 diag 8 0.175D-03 0.520D-04 -456.40442219 187.770690 -0.27765 1.30621 -0.95781 7 orth 9 0.449D-04 0.103D-04 -456.40442275 187.768439 -0.27879 1.30661 -0.95723 8 diag 10 0.118D-04 0.200D-05 -456.40442276 187.768959 -0.27876 1.30663 -0.95727 9 diag 11 0.229D-05 0.352D-06 -456.40442277 187.769036 -0.27876 1.30664 -0.95727 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.404422772237 Nuclear energy -267.66633158 One-electron energy -282.62260946 Two-electron energy 93.88451796 Projector correction 0.3054E-06 Virial quotient -3.00421226 !RHF STATE 1.1 Dipole moment -0.27875966 1.30663720 -0.95727284 Dipole moment /Debye -0.70848998 3.32092297 -2.43298550 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.563684 -20.551872 -1.350963 -1.339127 -0.715748 -0.692731 -0.608456 -0.575872 -0.518054 -0.510279 11.1 12.1 0.034614 0.046159 HOMO 10.1 -0.510279 = -13.8854eV LUMO 11.1 0.034614 = 0.9419eV LUMO-HOMO 0.544893 = 14.8273eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.91 500 610 700 900 950 970 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 19 202.30 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(T) HF INT IBBA HF CPU TIMES * 30414.81 41.34 67.99 0.79 894.72 1432.24 787.95 36.71 43.90 0.60 882.29 REAL TIME * 53392.86 SEC DISK USED * 163.41 GB SF USED * 608.40 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(10) = -456.40442277 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 250 ( 250 ) 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: 2000 Number of doubly external CSFs: 2001000 Total number of CSFs: 2003001 Length of J-op integral file: 0.00 MB Length of K-op integral file: 4.66 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 170.19 Mwords without degradation in triples Integral transformation finished. Total CPU: 77.56 sec, npass= 1 Memory used: 84.97 MW Reference energy: -456.40442307 MP2 singlet pair energy: -0.33960669 MP2 triplet pair energy: -0.19615499 MP2 correlation energy: -0.53576169 MP2 total energy: -456.94018476 SCS-MP2 correlation energy: -0.52958003 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.93400310 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12381357 -0.54398003 -456.94840310 -0.00821834 0.00227928 0.15D-02 0.18D-02 1 1 112.12 34.84 2 1.13058779 -0.54457883 -456.94900191 -0.00059880 -0.00913835 0.19D-04 0.21D-03 2 2 146.93 35.47 3 1.13293074 -0.54469373 -456.94911680 -0.00011490 -0.00163685 0.15D-04 0.88D-05 3 3 181.65 35.60 4 1.13365893 -0.54468679 -456.94910986 0.00000694 -0.00036284 0.68D-06 0.90D-06 4 4 216.61 35.77 5 1.13379799 -0.54468235 -456.94910542 0.00000444 -0.00004611 0.21D-06 0.59D-07 5 5 251.83 35.89 6 1.13384401 -0.54467784 -456.94910092 0.00000450 -0.00001000 0.20D-07 0.50D-08 6 6 288.01 36.22 7 1.13385328 -0.54467750 -456.94910057 0.00000035 -0.00000102 0.21D-08 0.94D-09 6 1 323.70 36.56 8 1.13385507 -0.54467745 -456.94910053 0.00000005 0.00000045 0.40D-09 0.13D-09 6 3 361.96 36.97 Norm of t1 vector: 0.05146280 S-energy: -0.00000046 T1 diagnostic: 0.00909742 D1 diagnostic: 0.02063849 Total CPU time for triples: 602.83 sec RESULTS ======= Reference energy -456.404423074149 CCSD singlet pair energy -0.369860105278 CCSD triplet pair energy -0.174816890037 CCSD correlation energy -0.544677451320 Triples (T) contribution -0.017186270989 Total correlation energy -0.561863722309 CCSD total energy -456.949100525470 CCSD[T] energy -456.966840892318 CCSD-T energy -456.965972879092 !CCSD(T) total energy -456.966286796458 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 78.00 5.43 83.43 88.58 CCSD iterations 284.03 9.27 293.30 295.92 Triples 602.83 5.46 608.29 613.38 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 5936569 Max. memory used in ccsd: 7654689 Max. memory used in cckext: 5419388 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 542.32 500 610 700 900 950 970 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 19 202.30 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(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 31379.75 964.93 41.34 67.99 0.79 894.72 1432.24 787.95 36.71 43.90 0.60 REAL TIME * 54391.30 SEC DISK USED * 163.53 GB SF USED * 710.34 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(10) = -456.96628680 AU SETTING CORRECT(10) = -0.00096471 AU SETTING FINAL_CORRECT(10) = -456.96725151 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 11.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) 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 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.725 MB (compressed) written to integral file ( 40.7%) Node minimum: 10025.959 MB, node maximum: 10118.234 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 858.12 SEC, REAL TIME: 1030.44 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 152984 RECORDS. CPU TIME: 123.50 SEC, REAL TIME: 755.83 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 14 200.33 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(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 32555.09 1175.27 964.93 41.34 67.99 0.79 894.72 1432.24 787.95 36.71 43.90 REAL TIME * 56412.98 SEC DISK USED * 163.84 GB SF USED * 710.34 MB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 15 206.98 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(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 33381.09 825.85 1175.27 964.93 41.34 67.99 0.79 894.72 1432.24 787.95 36.71 REAL TIME * 57419.99 SEC DISK USED * 163.84 GB SF USED * 710.34 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(11) = -456.40538749 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 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 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 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 15 209.43 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(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 33381.66 0.57 825.85 1175.27 964.93 41.34 67.99 0.79 894.72 1432.24 787.95 REAL TIME * 57421.21 SEC DISK USED * 163.84 GB SF USED * 710.34 MB GA USED * 0.01 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: O4 H41 H42 O6 H61 H62 MOs in active region: 4.1 5.1 7.1 12.1 15.1 18.1 22.1 24.1 27.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment 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 =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.49344868 Mulliken net orbital population of active AOs = 0.10912207 Mulliken net opbital population on environment AOs = 21.38432661 Functions with sufficent density 1- 20 2 4 5 6 7 8 12 15 17 31 47 48 49 50 54 57 58 59 65 68 21- 40 70 71 72 80 94 96 97 98 104 106 107 108 140 141 150 163 164 189 196 199 41- 60 232 233 255 256 266 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 61- 80 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 81-100 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 101-120 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 121-140 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 370 372 373 141-160 374 375 376 380 382 384 385 416 417 418 425 438 439 440 441 448 449 450 461 462 161-180 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 181-200 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 201-220 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 221-240 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 241-250 543 544 545 546 547 548 549 550 551 552 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 12 13 14 15 16 17 28 29 30 31 32 47 48 49 21- 40 50 54 55 56 57 58 59 65 66 67 68 69 70 71 72 80 81 82 94 96 41- 60 97 98 99 100 104 105 106 107 108 109 140 141 149 150 151 163 164 189 196 197 61- 80 198 199 200 201 232 233 255 256 264 265 266 277 278 279 280 281 282 283 284 285 81-100 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 101-120 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 121-140 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 141-160 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 161-180 366 367 368 370 372 373 374 375 376 380 381 382 383 384 385 416 417 418 425 426 181-200 427 438 439 440 441 448 449 450 461 462 463 464 465 466 467 468 469 470 471 472 201-220 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 221-240 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 241-260 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 261-280 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 Number of functions is being trimmed from 552 to 280 Trimmed basis set is: Basis set: RE-BASIS Basis size: 280 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 -0.000115 0.000000 1 s 2299.000000 -0.000895 0.000000 1 s 522.400000 -0.004636 0.000000 1 s 147.300000 -0.018724 0.000000 1 s 47.550000 -0.058463 0.000000 1 s 16.760000 -0.136463 0.000000 1 s 6.207000 -0.175740 0.000000 1 s 1.752000 0.160934 0.000000 1 s 0.688200 0.603418 0.000000 1 s 0.238400 0.378765 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 1 p 7.749000 0.099740 0.000000 1 p 2.280000 0.310492 0.000000 1 p 0.715600 0.491026 0.000000 1 p 0.214000 0.336337 1.000000 1 p 0.059740 1.000000 1 d 0.214000 0.577350 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 p 0.102000 1.000000 4 s 15330.000000 -0.000115 0.000000 4 s 2299.000000 -0.000895 0.000000 4 s 522.400000 -0.004636 0.000000 4 s 147.300000 -0.018724 0.000000 4 s 47.550000 -0.058463 0.000000 4 s 16.760000 -0.136463 0.000000 4 s 6.207000 -0.175740 0.000000 4 s 1.752000 0.160934 0.000000 4 s 0.688200 0.603418 0.000000 4 s 0.238400 0.378765 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 4 p 7.749000 0.099740 0.000000 4 p 2.280000 0.310492 0.000000 4 p 0.715600 0.491026 0.000000 4 p 0.214000 0.336337 1.000000 4 p 0.059740 1.000000 5 s 33.870000 0.000000 0.000000 5 s 5.095000 0.000000 0.000000 5 s 1.159000 0.000000 0.000000 5 s 0.325800 1.000000 0.000000 5 s 0.102700 0.000000 1.000000 5 p 0.102000 1.000000 6 s 33.870000 0.000000 0.000000 6 s 5.095000 0.000000 0.000000 6 s 1.159000 0.000000 0.000000 6 s 0.325800 1.000000 0.000000 6 s 0.102700 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.000000 7 p 7.749000 0.000000 7 p 2.280000 0.000000 7 p 0.715600 0.000000 7 p 0.214000 1.000000 7 p 0.059740 1.000000 8 s 33.870000 0.000000 0.000000 8 s 5.095000 0.000000 0.000000 8 s 1.159000 0.000000 0.000000 8 s 0.325800 1.000000 0.000000 8 s 0.102700 0.000000 1.000000 9 s 33.870000 0.000000 0.000000 9 s 5.095000 0.000000 0.000000 9 s 1.159000 0.000000 0.000000 9 s 0.325800 1.000000 0.000000 9 s 0.102700 0.000000 1.000000 9 p 0.102000 1.000000 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 -0.000115 0.000000 13 s 2299.000000 -0.000895 0.000000 13 s 522.400000 -0.004636 0.000000 13 s 147.300000 -0.018724 0.000000 13 s 47.550000 -0.058463 0.000000 13 s 16.760000 -0.136463 0.000000 13 s 6.207000 -0.175740 0.000000 13 s 1.752000 0.160934 0.000000 13 s 0.688200 0.603418 0.000000 13 s 0.238400 0.378765 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 13 p 7.749000 0.099740 0.000000 13 p 2.280000 0.310492 0.000000 13 p 0.715600 0.491026 0.000000 13 p 0.214000 0.336337 1.000000 13 p 0.059740 1.000000 14 s 33.870000 0.000000 0.000000 14 s 5.095000 0.000000 0.000000 14 s 1.159000 0.000000 0.000000 14 s 0.325800 1.000000 0.000000 14 s 0.102700 0.000000 1.000000 14 s 0.025260 1.000000 14 p 0.102000 1.000000 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 0.102000 1.000000 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 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 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: 20 NUMBER OF PRIMITIVE AOS: 424 NUMBER OF SYMMETRY AOS: 396 NUMBER OF CONTRACTIONS: 280 ( 280A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.642E-04 0.103E-03 0.124E-03 0.167E-03 0.189E-03 0.243E-03 0.300E-03 0.322E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 3289.907 MB (compressed) written to integral file ( 48.2%) Node minimum: 785.646 MB, node maximum: 899.678 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 193474120. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 13 SEGMENT LENGTH: 15998348 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 853826568. AND WROTE 187943939. INTEGRALS IN 545 RECORDS. CPU TIME: 41.92 SEC, REAL TIME: 54.55 SEC SORT2 READ 751243011. AND WROTE 773837470. INTEGRALS IN 12100 RECORDS. CPU TIME: 7.94 SEC, REAL TIME: 31.25 SEC Node minimum: 193444615. Node maximum: 193474120. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -267.66633157501201 36.399819670643168 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 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 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: 20 NUMBER OF PRIMITIVE AOS: 424 NUMBER OF SYMMETRY AOS: 396 NUMBER OF CONTRACTIONS: 280 ( 280A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.642E-04 0.103E-03 0.124E-03 0.167E-03 0.189E-03 0.243E-03 0.300E-03 0.322E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 3289.645 MB (compressed) written to integral file ( 48.2%) Node minimum: 796.656 MB, node maximum: 841.482 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 193474120. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 13 SEGMENT LENGTH: 15998348 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 853826568. AND WROTE 187943939. INTEGRALS IN 545 RECORDS. CPU TIME: 40.74 SEC, REAL TIME: 50.72 SEC SORT2 READ 751243011. AND WROTE 773837470. INTEGRALS IN 12800 RECORDS. CPU TIME: 12.36 SEC, REAL TIME: 32.52 SEC Node minimum: 193444615. Node maximum: 193474120. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 10.31 500 610 700 900 950 970 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 19 221.05 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 PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 33617.62 70.05 0.57 825.85 1175.27 964.93 41.34 67.99 0.79 894.72 1432.24 REAL TIME * 57751.36 SEC DISK USED * 163.84 GB SF USED * 710.34 MB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -435.49666224 128.000351 -25.03978 -3.68345 22.77260 0 start 2 0.000D+00 0.744D-01 -451.81990011 234.200466 -0.09734 2.49111 -2.07629 1 diag 3 0.388D+00 0.545D-01 -456.32391721 190.788187 0.26889 1.32406 -1.58992 2 diag 4 0.373D-01 0.546D-02 -456.40068051 187.164775 -0.23747 1.32853 -1.02111 3 diag 5 0.382D-02 0.144D-02 -456.40434590 187.736269 -0.26217 1.31578 -0.99193 4 diag 6 0.102D-02 0.253D-03 -456.40457747 187.800589 -0.27704 1.31385 -0.96503 5 diag 7 0.224D-03 0.113D-03 -456.40461360 187.780005 -0.28032 1.30912 -0.96012 6 diag 8 0.806D-04 0.397D-04 -456.40461927 187.767947 -0.28030 1.30697 -0.95706 7 orth 9 0.334D-04 0.670D-05 -456.40461954 187.766486 -0.28041 1.30653 -0.95641 8 diag 10 0.822D-05 0.117D-05 -456.40461956 187.766618 -0.28035 1.30649 -0.95639 9 diag 11 0.140D-05 0.199D-06 -456.40461956 187.766608 -0.28035 1.30649 -0.95639 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.404619564797 Nuclear energy -267.66633158 One-electron energy -282.62159178 Two-electron energy 93.88330379 Projector correction 0.6217E-08 Virial quotient -3.00422567 !RHF STATE 1.1 Dipole moment -0.28034789 1.30649083 -0.95638898 Dipole moment /Debye -0.71252659 3.32055096 -2.43073912 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.563769 -20.551983 -1.351021 -1.339197 -0.715803 -0.692801 -0.608527 -0.575932 -0.518117 -0.510342 11.1 12.1 0.034162 0.042996 HOMO 10.1 -0.510342 = -13.8871eV LUMO 11.1 0.034162 = 0.9296eV LUMO-HOMO 0.544504 = 14.8167eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 10.31 500 610 700 900 950 970 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 20 222.73 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(T) HF INT IBBA HF CPU TIMES * 33670.52 52.90 70.05 0.57 825.85 1175.27 964.93 41.34 67.99 0.79 894.72 REAL TIME * 57815.54 SEC DISK USED * 163.84 GB SF USED * 710.34 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(11) = -456.40461956 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 270 ( 270 ) 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: 2160 Number of doubly external CSFs: 2333880 Total number of CSFs: 2336041 Length of J-op integral file: 0.00 MB Length of K-op integral file: 5.40 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 213.77 Mwords without degradation in triples Integral transformation finished. Total CPU: 105.36 sec, npass= 1 Memory used: 105.60 MW Reference energy: -456.40461957 MP2 singlet pair energy: -0.33970515 MP2 triplet pair energy: -0.19618226 MP2 correlation energy: -0.53588741 MP2 total energy: -456.94050698 SCS-MP2 correlation energy: -0.52971514 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.93433471 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12383713 -0.54409113 -456.94871069 -0.00820372 0.00230145 0.15D-02 0.18D-02 1 1 151.36 46.48 2 1.13061646 -0.54468849 -456.94930806 -0.00059737 -0.00914252 0.19D-04 0.21D-03 2 2 199.85 48.33 3 1.13296178 -0.54480354 -456.94942310 -0.00011504 -0.00163799 0.15D-04 0.88D-05 3 3 247.36 48.94 4 1.13369109 -0.54479647 -456.94941604 0.00000707 -0.00036317 0.69D-06 0.91D-06 4 4 295.31 49.20 5 1.13383116 -0.54479202 -456.94941159 0.00000445 -0.00004653 0.21D-06 0.59D-07 5 5 342.60 49.26 6 1.13387735 -0.54478751 -456.94940708 0.00000451 -0.00001001 0.21D-07 0.50D-08 6 6 389.63 49.28 7 1.13388670 -0.54478715 -456.94940672 0.00000036 -0.00000103 0.21D-08 0.97D-09 6 1 435.98 49.37 8 1.13388852 -0.54478710 -456.94940667 0.00000005 0.00000043 0.40D-09 0.14D-09 6 3 485.55 49.66 Norm of t1 vector: 0.05152113 S-energy: -0.00000039 T1 diagnostic: 0.00910774 D1 diagnostic: 0.02065008 Total CPU time for triples: 890.39 sec RESULTS ======= Reference energy -456.404619566507 CCSD singlet pair energy -0.369951100814 CCSD triplet pair energy -0.174835610689 CCSD correlation energy -0.544787103486 Triples (T) contribution -0.017197120205 Total correlation energy -0.561984223691 CCSD total energy -456.949406669993 CCSD[T] energy -456.967158829741 CCSD-T energy -456.966289710665 !CCSD(T) total energy -456.966603790198 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 105.89 6.94 112.83 117.24 CCSD iterations 379.74 11.92 391.66 397.49 Triples 890.39 6.58 896.97 899.17 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 6907929 Max. memory used in ccsd: 8914769 Max. memory used in cckext: 6279019 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 677.75 500 610 700 900 950 970 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 20 222.73 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(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 35046.61 1376.08 52.90 70.05 0.57 825.85 1175.27 964.93 41.34 67.99 0.79 REAL TIME * 59230.48 SEC DISK USED * 164.04 GB SF USED * 874.64 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(11) = -456.96660379 AU SETTING CORRECT(11) = -0.00076792 AU SETTING FINAL_CORRECT(11) = -456.96737171 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 12.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) 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 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.725 MB (compressed) written to integral file ( 40.7%) Node minimum: 9799.467 MB, node maximum: 10260.840 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 1080.19 SEC, REAL TIME: 1326.48 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 149528 RECORDS. CPU TIME: 85.18 SEC, REAL TIME: 1247.49 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 15 220.46 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(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 36411.35 1364.72 1376.08 52.90 70.05 0.57 825.85 1175.27 964.93 41.34 67.99 REAL TIME * 62046.87 SEC DISK USED * 164.50 GB SF USED * 874.64 MB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 16 227.11 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(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 37196.98 785.48 1364.72 1376.08 52.90 70.05 0.57 825.85 1175.27 964.93 41.34 REAL TIME * 62970.19 SEC DISK USED * 164.50 GB SF USED * 874.64 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(12) = -456.40538749 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 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 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 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 16 229.56 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(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 37197.59 0.61 785.48 1364.72 1376.08 52.90 70.05 0.57 825.85 1175.27 964.93 REAL TIME * 62971.63 SEC DISK USED * 164.50 GB SF USED * 874.64 MB GA USED * 0.01 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: O4 H41 H42 O6 H61 H62 MOs in active region: 4.1 5.1 7.1 12.1 15.1 18.1 22.1 24.1 27.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.000080000 Number of functions on active atoms =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.49344868 Mulliken net orbital population of active AOs = 0.10912207 Mulliken net opbital population on environment AOs = 21.38432661 Functions with sufficent density 1- 20 2 4 5 6 7 8 12 14 15 16 17 28 30 31 47 48 49 50 51 54 21- 40 55 57 58 59 65 66 67 68 70 71 72 77 80 94 96 97 98 99 100 104 41- 60 106 107 108 109 124 139 140 141 149 150 151 162 163 164 174 188 189 196 199 201 61- 80 232 233 255 256 264 266 277 278 279 280 281 282 283 284 285 286 287 288 289 290 81-100 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 101-120 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 121-140 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 141-160 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 370 372 161-180 373 374 375 376 380 381 382 383 384 385 396 415 416 417 418 425 438 439 440 441 181-200 446 448 449 450 457 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 201-220 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 221-240 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 241-260 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 261-277 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 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 12 13 14 15 16 17 28 29 30 31 32 47 48 49 21- 40 50 51 52 53 54 55 56 57 58 59 65 66 67 68 69 70 71 72 77 78 41- 60 79 80 81 82 94 96 97 98 99 100 104 105 106 107 108 109 120 121 122 123 61- 80 124 139 140 141 149 150 151 162 163 164 172 173 174 188 189 196 197 198 199 200 81-100 201 232 233 255 256 264 265 266 277 278 279 280 281 282 283 284 285 286 287 288 101-120 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 121-140 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 141-160 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 161-180 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 181-200 370 372 373 374 375 376 380 381 382 383 384 385 396 397 398 399 400 415 416 417 201-220 418 425 426 427 438 439 440 441 445 446 447 448 449 450 456 457 458 459 460 461 221-240 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 241-260 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 261-280 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 281-300 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 301-311 542 543 544 545 546 547 548 549 550 551 552 Number of functions is being trimmed from 552 to 311 Trimmed basis set is: Basis set: RE-BASIS Basis size: 311 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 -0.000115 0.000000 1 s 2299.000000 -0.000895 0.000000 1 s 522.400000 -0.004636 0.000000 1 s 147.300000 -0.018724 0.000000 1 s 47.550000 -0.058463 0.000000 1 s 16.760000 -0.136463 0.000000 1 s 6.207000 -0.175740 0.000000 1 s 1.752000 0.160934 0.000000 1 s 0.688200 0.603418 0.000000 1 s 0.238400 0.378765 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 1 p 7.749000 0.099740 0.000000 1 p 2.280000 0.310492 0.000000 1 p 0.715600 0.491026 0.000000 1 p 0.214000 0.336337 1.000000 1 p 0.059740 1.000000 1 d 0.214000 0.577350 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 4 s 15330.000000 -0.000115 0.000000 4 s 2299.000000 -0.000895 0.000000 4 s 522.400000 -0.004636 0.000000 4 s 147.300000 -0.018724 0.000000 4 s 47.550000 -0.058463 0.000000 4 s 16.760000 -0.136463 0.000000 4 s 6.207000 -0.175740 0.000000 4 s 1.752000 0.160934 0.000000 4 s 0.688200 0.603418 0.000000 4 s 0.238400 0.378765 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 4 p 7.749000 0.099740 0.000000 4 p 2.280000 0.310492 0.000000 4 p 0.715600 0.491026 0.000000 4 p 0.214000 0.336337 1.000000 4 p 0.059740 1.000000 4 d 0.214000 0.577350 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 p 0.102000 1.000000 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 p 0.102000 1.000000 7 s 15330.000000 0.000000 7 s 2299.000000 0.000000 7 s 522.400000 0.000000 7 s 147.300000 0.000000 7 s 47.550000 0.000000 7 s 16.760000 0.000000 7 s 6.207000 0.000000 7 s 1.752000 0.000000 7 s 0.688200 0.000000 7 s 0.238400 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.000000 7 p 7.749000 0.000000 7 p 2.280000 0.000000 7 p 0.715600 0.000000 7 p 0.214000 1.000000 7 p 0.059740 1.000000 8 s 33.870000 0.000000 0.000000 8 s 5.095000 0.000000 0.000000 8 s 1.159000 0.000000 0.000000 8 s 0.325800 1.000000 0.000000 8 s 0.102700 0.000000 1.000000 9 s 33.870000 0.000000 0.000000 9 s 5.095000 0.000000 0.000000 9 s 1.159000 0.000000 0.000000 9 s 0.325800 1.000000 0.000000 9 s 0.102700 0.000000 1.000000 9 p 0.102000 1.000000 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 -0.000115 0.000000 13 s 2299.000000 -0.000895 0.000000 13 s 522.400000 -0.004636 0.000000 13 s 147.300000 -0.018724 0.000000 13 s 47.550000 -0.058463 0.000000 13 s 16.760000 -0.136463 0.000000 13 s 6.207000 -0.175740 0.000000 13 s 1.752000 0.160934 0.000000 13 s 0.688200 0.603418 0.000000 13 s 0.238400 0.378765 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 13 p 7.749000 0.099740 0.000000 13 p 2.280000 0.310492 0.000000 13 p 0.715600 0.491026 0.000000 13 p 0.214000 0.336337 1.000000 13 p 0.059740 1.000000 13 d 0.214000 0.577350 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 0.102000 1.000000 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 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 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: 20 NUMBER OF PRIMITIVE AOS: 464 NUMBER OF SYMMETRY AOS: 433 NUMBER OF CONTRACTIONS: 311 ( 311A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.507E-04 0.855E-04 0.105E-03 0.124E-03 0.166E-03 0.174E-03 0.207E-03 0.270E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 4931.191 MB (compressed) written to integral file ( 48.0%) Node minimum: 1188.561 MB, node maximum: 1323.827 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 294249540. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 10 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 1283643022. AND WROTE 285223154. INTEGRALS IN 822 RECORDS. CPU TIME: 65.16 SEC, REAL TIME: 80.63 SEC SORT2 READ 1140586423. AND WROTE 1176925386. INTEGRALS IN 20200 RECORDS. CPU TIME: 10.33 SEC, REAL TIME: 41.10 SEC Node minimum: 294213153. Node maximum: 294249540. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -267.66633157501201 36.399819670643168 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 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 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: 20 NUMBER OF PRIMITIVE AOS: 464 NUMBER OF SYMMETRY AOS: 433 NUMBER OF CONTRACTIONS: 311 ( 311A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.507E-04 0.855E-04 0.105E-03 0.124E-03 0.166E-03 0.174E-03 0.207E-03 0.270E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 4930.666 MB (compressed) written to integral file ( 48.0%) Node minimum: 1180.697 MB, node maximum: 1286.078 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 294249540. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 10 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 1283643022. AND WROTE 285223154. INTEGRALS IN 822 RECORDS. CPU TIME: 61.69 SEC, REAL TIME: 73.85 SEC SORT2 READ 1140586423. AND WROTE 1176925386. INTEGRALS IN 19624 RECORDS. CPU TIME: 12.76 SEC, REAL TIME: 33.30 SEC Node minimum: 294213153. Node maximum: 294249540. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 10.98 500 610 700 900 950 970 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 20 241.84 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 PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 37501.42 101.23 0.61 785.48 1364.72 1376.08 52.90 70.05 0.57 825.85 1175.27 REAL TIME * 63389.09 SEC DISK USED * 164.50 GB SF USED * 874.64 MB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -440.13397512 145.275577 -25.92362 -20.67499 11.61475 0 start 2 0.000D+00 0.645D-01 -452.44766214 218.461703 -0.77135 6.58379 -5.18354 1 diag 3 0.211D+00 0.416D-01 -456.12150991 187.890878 0.30125 1.79152 -0.80879 2 diag 4 0.303D-01 0.112D-01 -456.36631846 186.755799 -0.25185 1.37752 -1.06911 3 diag 5 0.712D-02 0.412D-02 -456.40140404 188.126389 -0.25178 1.37618 -0.99063 4 diag 6 0.218D-02 0.809D-03 -456.40455901 187.740637 -0.27104 1.32747 -0.96935 5 diag 7 0.662D-03 0.247D-03 -456.40496478 187.779041 -0.28343 1.31207 -0.95685 6 diag 8 0.257D-03 0.613D-04 -456.40498827 187.761375 -0.28227 1.30758 -0.95519 7 orth 9 0.703D-04 0.116D-04 -456.40498918 187.762629 -0.28221 1.30691 -0.95519 8 diag 10 0.137D-04 0.235D-05 -456.40498923 187.762596 -0.28204 1.30681 -0.95529 9 diag 11 0.278D-05 0.555D-06 -456.40498922 187.762759 -0.28203 1.30680 -0.95531 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.404989223423 Nuclear energy -267.66633158 One-electron energy -282.62003678 Two-electron energy 93.88137941 Projector correction -0.2826E-06 Virial quotient -3.00426384 !RHF STATE 1.1 Dipole moment -0.28202731 1.30680138 -0.95530777 Dipole moment /Debye -0.71679498 3.32134024 -2.42799111 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.563904 -20.552197 -1.351106 -1.339304 -0.715884 -0.692908 -0.608633 -0.576037 -0.518217 -0.510449 11.1 12.1 0.033601 0.042356 HOMO 10.1 -0.510449 = -13.8900eV LUMO 11.1 0.033601 = 0.9143eV LUMO-HOMO 0.544049 = 14.8043eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 10.98 500 610 700 900 950 970 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 21 243.89 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(T) HF INT IBBA HF CPU TIMES * 37582.07 80.65 101.23 0.61 785.48 1364.72 1376.08 52.90 70.05 0.57 825.85 REAL TIME * 63478.90 SEC DISK USED * 164.50 GB SF USED * 874.64 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(12) = -456.40498922 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 301 ( 301 ) 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: 2408 Number of doubly external CSFs: 2900436 Total number of CSFs: 2902845 Length of J-op integral file: 0.00 MB Length of K-op integral file: 6.64 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 295.00 Mwords without degradation in triples Integral transformation finished. Total CPU: 150.98 sec, npass= 1 Memory used: 143.75 MW Reference energy: -456.40498894 MP2 singlet pair energy: -0.34000840 MP2 triplet pair energy: -0.19625160 MP2 correlation energy: -0.53626000 MP2 total energy: -456.94124894 SCS-MP2 correlation energy: -0.53012219 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.93511113 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12387409 -0.54442370 -456.94941264 -0.00816369 0.00235444 0.15D-02 0.18D-02 1 1 219.32 68.78 2 1.13065861 -0.54501900 -456.95000795 -0.00059531 -0.00914767 0.19D-04 0.21D-03 2 2 289.11 70.21 3 1.13300780 -0.54513414 -456.95012309 -0.00011514 -0.00164213 0.15D-04 0.89D-05 3 3 371.18 75.70 4 1.13373836 -0.54512700 -456.95011594 0.00000715 -0.00036347 0.70D-06 0.92D-06 4 4 442.73 75.29 5 1.13388095 -0.54512251 -456.95011145 0.00000449 -0.00004773 0.21D-06 0.61D-07 5 5 511.68 74.51 6 1.13392745 -0.54511800 -456.95010694 0.00000452 -0.00001003 0.21D-07 0.52D-08 6 6 582.11 74.49 7 1.13393694 -0.54511762 -456.95010656 0.00000037 -0.00000104 0.21D-08 0.10D-08 6 1 651.61 74.50 8 1.13393883 -0.54511756 -456.95010651 0.00000006 0.00000038 0.41D-09 0.14D-09 6 3 722.63 74.35 Norm of t1 vector: 0.05158298 S-energy: -0.00000047 T1 diagnostic: 0.00911867 D1 diagnostic: 0.02066810 Total CPU time for triples: 1328.92 sec RESULTS ======= Reference energy -456.404988942311 CCSD singlet pair energy -0.370230535076 CCSD triplet pair energy -0.174886560785 CCSD correlation energy -0.545117563739 Triples (T) contribution -0.017223630017 Total correlation energy -0.562341193756 CCSD total energy -456.950106506050 CCSD[T] energy -456.967886131651 CCSD-T energy -456.967016169839 !CCSD(T) total energy -456.967330136067 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 151.70 12.13 163.83 177.62 CCSD iterations 571.03 14.00 585.03 595.08 Triples 1328.92 6.18 1335.10 1344.12 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 8531157 Max. memory used in ccsd: 11021433 Max. memory used in cckext: 7712638 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 929.93 500 610 700 900 950 970 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 21 243.89 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(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 39633.79 2051.71 80.65 101.23 0.61 785.48 1364.72 1376.08 52.90 70.05 0.57 REAL TIME * 65599.52 SEC DISK USED * 164.84 GB SF USED * 1.18 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(12) = -456.96733014 AU SETTING CORRECT(12) = -0.00039826 AU SETTING FINAL_CORRECT(12) = -456.96772840 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 13.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) 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 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.725 MB (compressed) written to integral file ( 40.7%) Node minimum: 9407.562 MB, node maximum: 10467.148 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 993.67 SEC, REAL TIME: 1215.63 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 159716 RECORDS. CPU TIME: 160.10 SEC, REAL TIME: 1292.38 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 16 241.11 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(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 40986.49 1352.57 2051.71 80.65 101.23 0.61 785.48 1364.72 1376.08 52.90 70.05 REAL TIME * 68370.88 SEC DISK USED * 165.66 GB SF USED * 1.18 GB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 17 247.76 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(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 41814.91 828.42 1352.57 2051.71 80.65 101.23 0.61 785.48 1364.72 1376.08 52.90 REAL TIME * 69398.39 SEC DISK USED * 165.66 GB SF USED * 1.18 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(13) = -456.40538749 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 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 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 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 17 250.21 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(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 41815.60 0.68 828.42 1352.57 2051.71 80.65 101.23 0.61 785.48 1364.72 1376.08 REAL TIME * 69399.85 SEC DISK USED * 165.66 GB SF USED * 1.18 GB GA USED * 0.01 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: O4 H41 H42 O6 H61 H62 MOs in active region: 4.1 5.1 7.1 12.1 15.1 18.1 22.1 24.1 27.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.000060000 Number of functions on active atoms =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.49344868 Mulliken net orbital population of active AOs = 0.10912207 Mulliken net opbital population on environment AOs = 21.38432661 Functions with sufficent density 1- 20 2 4 5 6 7 8 12 13 14 15 16 17 28 30 31 47 48 49 50 51 21- 40 54 55 56 57 58 59 65 66 67 68 70 71 72 77 80 81 94 96 97 98 41- 60 99 100 104 105 106 107 108 109 120 124 139 140 141 149 150 151 162 163 164 174 61- 80 188 189 196 198 199 201 232 233 255 256 257 264 266 277 278 279 280 281 282 283 81-100 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 101-120 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 121-140 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 141-160 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 161-180 364 365 366 367 368 370 372 373 374 375 376 380 381 382 383 384 385 396 399 415 181-200 416 417 418 425 426 427 438 439 440 441 446 448 449 450 457 459 461 462 463 464 201-220 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 221-240 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 241-260 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 261-280 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 281-288 545 546 547 548 549 550 551 552 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 12 13 14 15 16 17 28 29 30 31 32 47 48 49 21- 40 50 51 52 53 54 55 56 57 58 59 65 66 67 68 69 70 71 72 77 78 41- 60 79 80 81 82 94 96 97 98 99 100 104 105 106 107 108 109 120 121 122 123 61- 80 124 139 140 141 149 150 151 162 163 164 172 173 174 188 189 196 197 198 199 200 81-100 201 232 233 255 256 257 264 265 266 277 278 279 280 281 282 283 284 285 286 287 101-120 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 121-140 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 141-160 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 161-180 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 181-200 368 370 372 373 374 375 376 380 381 382 383 384 385 396 397 398 399 400 415 416 201-220 417 418 425 426 427 438 439 440 441 445 446 447 448 449 450 456 457 458 459 460 221-240 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 241-260 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 261-280 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 281-300 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 301-312 541 542 543 544 545 546 547 548 549 550 551 552 Number of functions is being trimmed from 552 to 312 Trimmed basis set is: Basis set: RE-BASIS Basis size: 312 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 -0.000115 0.000000 1 s 2299.000000 -0.000895 0.000000 1 s 522.400000 -0.004636 0.000000 1 s 147.300000 -0.018724 0.000000 1 s 47.550000 -0.058463 0.000000 1 s 16.760000 -0.136463 0.000000 1 s 6.207000 -0.175740 0.000000 1 s 1.752000 0.160934 0.000000 1 s 0.688200 0.603418 0.000000 1 s 0.238400 0.378765 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 1 p 7.749000 0.099740 0.000000 1 p 2.280000 0.310492 0.000000 1 p 0.715600 0.491026 0.000000 1 p 0.214000 0.336337 1.000000 1 p 0.059740 1.000000 1 d 0.214000 0.577350 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 4 s 15330.000000 -0.000115 0.000000 4 s 2299.000000 -0.000895 0.000000 4 s 522.400000 -0.004636 0.000000 4 s 147.300000 -0.018724 0.000000 4 s 47.550000 -0.058463 0.000000 4 s 16.760000 -0.136463 0.000000 4 s 6.207000 -0.175740 0.000000 4 s 1.752000 0.160934 0.000000 4 s 0.688200 0.603418 0.000000 4 s 0.238400 0.378765 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 4 p 7.749000 0.099740 0.000000 4 p 2.280000 0.310492 0.000000 4 p 0.715600 0.491026 0.000000 4 p 0.214000 0.336337 1.000000 4 p 0.059740 1.000000 4 d 0.214000 0.577350 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 p 0.102000 1.000000 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 p 0.102000 1.000000 7 s 15330.000000 0.000000 7 s 2299.000000 0.000000 7 s 522.400000 0.000000 7 s 147.300000 0.000000 7 s 47.550000 0.000000 7 s 16.760000 0.000000 7 s 6.207000 0.000000 7 s 1.752000 0.000000 7 s 0.688200 0.000000 7 s 0.238400 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.000000 7 p 7.749000 0.000000 7 p 2.280000 0.000000 7 p 0.715600 0.000000 7 p 0.214000 1.000000 7 p 0.059740 1.000000 8 s 33.870000 0.000000 0.000000 8 s 5.095000 0.000000 0.000000 8 s 1.159000 0.000000 0.000000 8 s 0.325800 1.000000 0.000000 8 s 0.102700 0.000000 1.000000 9 s 33.870000 0.000000 0.000000 9 s 5.095000 0.000000 0.000000 9 s 1.159000 0.000000 0.000000 9 s 0.325800 1.000000 0.000000 9 s 0.102700 0.000000 1.000000 9 s 0.025260 1.000000 9 p 0.102000 1.000000 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 -0.000115 0.000000 13 s 2299.000000 -0.000895 0.000000 13 s 522.400000 -0.004636 0.000000 13 s 147.300000 -0.018724 0.000000 13 s 47.550000 -0.058463 0.000000 13 s 16.760000 -0.136463 0.000000 13 s 6.207000 -0.175740 0.000000 13 s 1.752000 0.160934 0.000000 13 s 0.688200 0.603418 0.000000 13 s 0.238400 0.378765 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 13 p 7.749000 0.099740 0.000000 13 p 2.280000 0.310492 0.000000 13 p 0.715600 0.491026 0.000000 13 p 0.214000 0.336337 1.000000 13 p 0.059740 1.000000 13 d 0.214000 0.577350 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 0.102000 1.000000 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 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 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: 20 NUMBER OF PRIMITIVE AOS: 465 NUMBER OF SYMMETRY AOS: 434 NUMBER OF CONTRACTIONS: 312 ( 312A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.499E-04 0.849E-04 0.105E-03 0.124E-03 0.166E-03 0.172E-03 0.206E-03 0.267E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 5543.297 MB (compressed) written to integral file ( 53.3%) Node minimum: 1338.769 MB, node maximum: 1429.733 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 298046112. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 10 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 1299760429. AND WROTE 291198805. INTEGRALS IN 837 RECORDS. CPU TIME: 63.69 SEC, REAL TIME: 76.63 SEC SORT2 READ 1165047351. AND WROTE 1192111206. INTEGRALS IN 20808 RECORDS. CPU TIME: 11.65 SEC, REAL TIME: 44.26 SEC Node minimum: 298009491. Node maximum: 298046112. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -267.66633157501201 36.399819670643168 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 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 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: 20 NUMBER OF PRIMITIVE AOS: 465 NUMBER OF SYMMETRY AOS: 434 NUMBER OF CONTRACTIONS: 312 ( 312A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.499E-04 0.849E-04 0.105E-03 0.124E-03 0.166E-03 0.172E-03 0.206E-03 0.267E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 5543.297 MB (compressed) written to integral file ( 53.3%) Node minimum: 1311.506 MB, node maximum: 1485.570 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 298046112. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 10 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 1299760429. AND WROTE 291198805. INTEGRALS IN 837 RECORDS. CPU TIME: 75.64 SEC, REAL TIME: 89.23 SEC SORT2 READ 1165047351. AND WROTE 1192111206. INTEGRALS IN 22668 RECORDS. CPU TIME: 13.48 SEC, REAL TIME: 50.47 SEC Node minimum: 298009491. Node maximum: 298046112. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 11.01 500 610 700 900 950 970 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 21 262.51 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 PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 42144.10 115.46 0.68 828.42 1352.57 2051.71 80.65 101.23 0.61 785.48 1364.72 REAL TIME * 69860.66 SEC DISK USED * 165.66 GB SF USED * 1.18 GB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -440.23867437 145.368844 -25.81364 -20.62576 11.62174 0 start 2 0.000D+00 0.642D-01 -452.41215292 218.304371 -0.79130 6.67991 -5.26661 1 diag 3 0.209D+00 0.416D-01 -456.11083882 187.937729 0.30303 1.78494 -0.79217 2 diag 4 0.303D-01 0.114D-01 -456.36568074 186.727189 -0.25139 1.37388 -1.06470 3 diag 5 0.723D-02 0.415D-02 -456.40138492 188.131525 -0.25154 1.37474 -0.98941 4 diag 6 0.219D-02 0.811D-03 -456.40455090 187.738174 -0.27085 1.32712 -0.96897 5 diag 7 0.662D-03 0.250D-03 -456.40496382 187.779522 -0.28339 1.31210 -0.95676 6 diag 8 0.258D-03 0.623D-04 -456.40498800 187.761312 -0.28227 1.30758 -0.95519 7 orth 9 0.711D-04 0.118D-04 -456.40498895 187.762632 -0.28222 1.30691 -0.95519 8 diag 10 0.138D-04 0.238D-05 -456.40498898 187.762591 -0.28204 1.30680 -0.95530 9 diag 11 0.282D-05 0.565D-06 -456.40498899 187.762764 -0.28203 1.30680 -0.95531 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.404988989778 Nuclear energy -267.66633158 One-electron energy -282.62003962 Two-electron energy 93.88138192 Projector correction 0.2924E-06 Virial quotient -3.00426378 !RHF STATE 1.1 Dipole moment -0.28202810 1.30679933 -0.95531090 Dipole moment /Debye -0.71679698 3.32133503 -2.42799908 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.563903 -20.552197 -1.351106 -1.339303 -0.715884 -0.692908 -0.608633 -0.576037 -0.518217 -0.510449 11.1 12.1 0.033311 0.040366 HOMO 10.1 -0.510449 = -13.8900eV LUMO 11.1 0.033311 = 0.9064eV LUMO-HOMO 0.543760 = 14.7965eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 11.01 500 610 700 900 950 970 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 22 264.58 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(T) HF INT IBBA HF CPU TIMES * 42225.80 81.63 115.46 0.68 828.42 1352.57 2051.71 80.65 101.23 0.61 785.48 REAL TIME * 69955.60 SEC DISK USED * 165.66 GB SF USED * 1.18 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(13) = -456.40498899 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 302 ( 302 ) 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: 2416 Number of doubly external CSFs: 2919736 Total number of CSFs: 2922153 Length of J-op integral file: 0.00 MB Length of K-op integral file: 6.71 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 298.03 Mwords without degradation in triples Integral transformation finished. Total CPU: 154.21 sec, npass= 1 Memory used: 145.13 MW Reference energy: -456.40498928 MP2 singlet pair energy: -0.34000908 MP2 triplet pair energy: -0.19625173 MP2 correlation energy: -0.53626082 MP2 total energy: -456.94125010 SCS-MP2 correlation energy: -0.53012309 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.93511237 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12387414 -0.54442446 -456.94941375 -0.00816365 0.00235450 0.15D-02 0.18D-02 1 1 222.91 69.47 2 1.13065868 -0.54501977 -456.95000906 -0.00059531 -0.00914768 0.19D-04 0.21D-03 2 2 292.30 70.49 3 1.13300787 -0.54513491 -456.95012420 -0.00011514 -0.00164214 0.15D-04 0.89D-05 3 3 361.53 70.72 4 1.13373844 -0.54512777 -456.95011705 0.00000715 -0.00036348 0.70D-06 0.92D-06 4 4 440.78 73.38 5 1.13388103 -0.54512328 -456.95011257 0.00000449 -0.00004773 0.21D-06 0.61D-07 5 5 510.53 73.14 6 1.13392753 -0.54511877 -456.95010805 0.00000452 -0.00001003 0.21D-07 0.52D-08 6 6 584.45 73.68 7 1.13393703 -0.54511839 -456.95010768 0.00000037 -0.00000104 0.21D-08 0.10D-08 6 1 660.14 74.25 8 1.13393891 -0.54511833 -456.95010762 0.00000006 0.00000038 0.41D-09 0.14D-09 6 3 729.48 73.90 Norm of t1 vector: 0.05158316 S-energy: -0.00000047 T1 diagnostic: 0.00911870 D1 diagnostic: 0.02066817 Total CPU time for triples: 1282.08 sec RESULTS ======= Reference energy -456.404989284514 CCSD singlet pair energy -0.370231200167 CCSD triplet pair energy -0.174886664072 CCSD correlation energy -0.545118334689 Triples (T) contribution -0.017223680140 Total correlation energy -0.562342014830 CCSD total energy -456.950107619203 CCSD[T] energy -456.967887295646 CCSD-T energy -456.967017333507 !CCSD(T) total energy -456.967331299344 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 154.95 7.69 162.64 165.67 CCSD iterations 574.64 15.32 589.96 591.55 Triples 1282.08 5.81 1287.89 1287.96 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 8615193 Max. memory used in ccsd: 11130577 Max. memory used in cckext: 7786011 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 939.07 500 610 700 900 950 970 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 22 264.58 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(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 44237.57 2011.75 81.63 115.46 0.68 828.42 1352.57 2051.71 80.65 101.23 0.61 REAL TIME * 72001.66 SEC DISK USED * 165.69 GB SF USED * 1.19 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(13) = -456.96733130 AU SETTING CORRECT(13) = -0.00039850 AU SETTING FINAL_CORRECT(13) = -456.96772980 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 14.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) 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 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.988 MB (compressed) written to integral file ( 40.7%) Node minimum: 9691.202 MB, node maximum: 10237.247 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 912.84 SEC, REAL TIME: 1101.65 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 154340 RECORDS. CPU TIME: 233.17 SEC, REAL TIME: 1377.02 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 17 261.78 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(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 45589.50 1351.79 2011.75 81.63 115.46 0.68 828.42 1352.57 2051.71 80.65 101.23 REAL TIME * 74741.29 SEC DISK USED * 165.78 GB SF USED * 1.19 GB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 18 268.43 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(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 46387.68 798.13 1351.79 2011.75 81.63 115.46 0.68 828.42 1352.57 2051.71 80.65 REAL TIME * 75772.69 SEC DISK USED * 165.78 GB SF USED * 1.19 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(14) = -456.40538749 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 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 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 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 18 270.88 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(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 46388.35 0.65 798.13 1351.79 2011.75 81.63 115.46 0.68 828.42 1352.57 2051.71 REAL TIME * 75775.09 SEC DISK USED * 165.78 GB SF USED * 1.19 GB GA USED * 0.01 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: O4 H41 H42 O6 H61 H62 MOs in active region: 4.1 5.1 7.1 12.1 15.1 18.1 22.1 24.1 27.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment 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 =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.49344868 Mulliken net orbital population of active AOs = 0.10912207 Mulliken net opbital population on environment AOs = 21.38432661 Functions with sufficent density 1- 20 2 4 5 6 7 8 12 13 14 15 16 17 28 29 30 31 47 48 49 50 21- 40 51 54 55 56 57 58 59 65 66 67 68 70 71 72 77 80 81 94 96 97 41- 60 98 99 100 104 105 106 107 108 109 120 121 122 124 139 140 141 149 150 151 162 61- 80 163 164 172 173 174 188 189 196 197 198 199 200 201 212 232 233 241 243 255 256 81-100 257 264 266 274 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 101-120 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 121-140 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 141-160 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 161-180 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 370 372 373 374 181-200 375 376 380 381 382 383 384 385 396 398 399 415 416 417 418 425 426 427 438 439 201-220 440 441 445 446 448 449 450 456 457 459 460 461 462 463 464 465 466 467 468 469 221-240 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 241-260 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 261-280 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 281-300 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 301-303 550 551 552 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 12 13 14 15 16 17 28 29 30 31 32 47 48 49 21- 40 50 51 52 53 54 55 56 57 58 59 65 66 67 68 69 70 71 72 77 78 41- 60 79 80 81 82 94 96 97 98 99 100 104 105 106 107 108 109 120 121 122 123 61- 80 124 139 140 141 149 150 151 162 163 164 172 173 174 188 189 196 197 198 199 200 81-100 201 212 213 214 215 216 232 233 241 242 243 255 256 257 264 265 266 272 273 274 101-120 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 121-140 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 141-160 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 161-180 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 181-200 355 356 357 358 359 360 361 362 363 364 365 366 367 368 370 372 373 374 375 376 201-220 380 381 382 383 384 385 396 397 398 399 400 415 416 417 418 425 426 427 438 439 221-240 440 441 445 446 447 448 449 450 456 457 458 459 460 461 462 463 464 465 466 467 241-260 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 261-280 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 281-300 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 301-320 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 321-325 548 549 550 551 552 Number of functions is being trimmed from 552 to 325 Trimmed basis set is: Basis set: RE-BASIS Basis size: 325 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 -0.000115 0.000000 1 s 2299.000000 -0.000895 0.000000 1 s 522.400000 -0.004636 0.000000 1 s 147.300000 -0.018724 0.000000 1 s 47.550000 -0.058463 0.000000 1 s 16.760000 -0.136463 0.000000 1 s 6.207000 -0.175740 0.000000 1 s 1.752000 0.160934 0.000000 1 s 0.688200 0.603418 0.000000 1 s 0.238400 0.378765 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 1 p 7.749000 0.099740 0.000000 1 p 2.280000 0.310492 0.000000 1 p 0.715600 0.491026 0.000000 1 p 0.214000 0.336337 1.000000 1 p 0.059740 1.000000 1 d 0.214000 0.577350 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 4 s 15330.000000 -0.000115 0.000000 4 s 2299.000000 -0.000895 0.000000 4 s 522.400000 -0.004636 0.000000 4 s 147.300000 -0.018724 0.000000 4 s 47.550000 -0.058463 0.000000 4 s 16.760000 -0.136463 0.000000 4 s 6.207000 -0.175740 0.000000 4 s 1.752000 0.160934 0.000000 4 s 0.688200 0.603418 0.000000 4 s 0.238400 0.378765 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 4 p 7.749000 0.099740 0.000000 4 p 2.280000 0.310492 0.000000 4 p 0.715600 0.491026 0.000000 4 p 0.214000 0.336337 1.000000 4 p 0.059740 1.000000 4 d 0.214000 0.577350 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 p 0.102000 1.000000 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 p 0.102000 1.000000 7 s 15330.000000 0.000000 7 s 2299.000000 0.000000 7 s 522.400000 0.000000 7 s 147.300000 0.000000 7 s 47.550000 0.000000 7 s 16.760000 0.000000 7 s 6.207000 0.000000 7 s 1.752000 0.000000 7 s 0.688200 0.000000 7 s 0.238400 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.000000 7 p 7.749000 0.000000 7 p 2.280000 0.000000 7 p 0.715600 0.000000 7 p 0.214000 1.000000 7 p 0.059740 1.000000 7 d 0.214000 0.577350 8 s 33.870000 0.000000 0.000000 8 s 5.095000 0.000000 0.000000 8 s 1.159000 0.000000 0.000000 8 s 0.325800 1.000000 0.000000 8 s 0.102700 0.000000 1.000000 8 p 0.102000 1.000000 9 s 33.870000 0.000000 0.000000 9 s 5.095000 0.000000 0.000000 9 s 1.159000 0.000000 0.000000 9 s 0.325800 1.000000 0.000000 9 s 0.102700 0.000000 1.000000 9 s 0.025260 1.000000 9 p 0.102000 1.000000 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 -0.000115 0.000000 13 s 2299.000000 -0.000895 0.000000 13 s 522.400000 -0.004636 0.000000 13 s 147.300000 -0.018724 0.000000 13 s 47.550000 -0.058463 0.000000 13 s 16.760000 -0.136463 0.000000 13 s 6.207000 -0.175740 0.000000 13 s 1.752000 0.160934 0.000000 13 s 0.688200 0.603418 0.000000 13 s 0.238400 0.378765 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 13 p 7.749000 0.099740 0.000000 13 p 2.280000 0.310492 0.000000 13 p 0.715600 0.491026 0.000000 13 p 0.214000 0.336337 1.000000 13 p 0.059740 1.000000 13 d 0.214000 0.577350 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 0.102000 1.000000 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 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 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: 20 NUMBER OF PRIMITIVE AOS: 480 NUMBER OF SYMMETRY AOS: 447 NUMBER OF CONTRACTIONS: 325 ( 325A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.478E-04 0.709E-04 0.913E-04 0.118E-03 0.142E-03 0.155E-03 0.172E-03 0.221E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 6469.714 MB (compressed) written to integral file ( 53.1%) Node minimum: 1553.465 MB, node maximum: 1673.789 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 350780584. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 1523237001. AND WROTE 343275633. INTEGRALS IN 987 RECORDS. CPU TIME: 83.72 SEC, REAL TIME: 99.81 SEC SORT2 READ 1373407768. AND WROTE 1403201800. INTEGRALS IN 24288 RECORDS. CPU TIME: 19.46 SEC, REAL TIME: 45.04 SEC Node minimum: 350780584. Node maximum: 350820316. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -267.66633157501201 36.399819670643168 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 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 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: 20 NUMBER OF PRIMITIVE AOS: 480 NUMBER OF SYMMETRY AOS: 447 NUMBER OF CONTRACTIONS: 325 ( 325A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.478E-04 0.709E-04 0.913E-04 0.118E-03 0.142E-03 0.155E-03 0.172E-03 0.221E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 6469.452 MB (compressed) written to integral file ( 53.1%) Node minimum: 1561.330 MB, node maximum: 1669.071 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 350780584. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 1523237001. AND WROTE 343275633. INTEGRALS IN 987 RECORDS. CPU TIME: 91.38 SEC, REAL TIME: 104.74 SEC SORT2 READ 1373407768. AND WROTE 1403201800. INTEGRALS IN 24540 RECORDS. CPU TIME: 20.19 SEC, REAL TIME: 47.03 SEC Node minimum: 350780584. Node maximum: 350820316. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 11.31 500 610 700 900 950 970 1013 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 22 283.48 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 1013 5100 9000 BASIS BASIS BASIS BASIS BASIS GEOM RHF BASIS EMBED MO POTENTIA 9001 5000 CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 46781.23 141.65 0.65 798.13 1351.79 2011.75 81.63 115.46 0.68 828.42 1352.57 REAL TIME * 76297.02 SEC DISK USED * 165.78 GB SF USED * 1.19 GB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -447.20716620 153.324440 -18.61643 -14.64956 8.54548 0 start 2 0.000D+00 0.427D-01 -454.66875055 212.608326 -0.09646 2.95204 -2.17421 1 diag 3 0.164D+00 0.295D-01 -456.37073001 188.450917 0.04752 1.79141 -1.22985 2 diag 4 0.178D-01 0.322D-02 -456.40182955 187.474793 -0.27011 1.42301 -1.03016 3 diag 5 0.190D-02 0.815D-03 -456.40447130 187.862320 -0.27285 1.35651 -0.98125 4 diag 6 0.596D-03 0.349D-03 -456.40490957 187.765175 -0.28176 1.32384 -0.96827 5 diag 7 0.237D-03 0.129D-03 -456.40499487 187.773742 -0.28340 1.31029 -0.95751 6 diag 8 0.103D-03 0.291D-04 -456.40500047 187.761290 -0.28222 1.30698 -0.95530 7 orth 9 0.326D-04 0.543D-05 -456.40500072 187.762649 -0.28215 1.30676 -0.95519 8 diag 10 0.669D-05 0.111D-05 -456.40500073 187.762613 -0.28210 1.30675 -0.95525 9 diag 11 0.135D-05 0.242D-06 -456.40500073 187.762634 -0.28210 1.30676 -0.95526 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.405000730155 Nuclear energy -267.66633158 One-electron energy -282.61998614 Two-electron energy 93.88131705 Projector correction -0.5840E-07 Virial quotient -3.00426404 !RHF STATE 1.1 Dipole moment -0.28210378 1.30675649 -0.95526478 Dipole moment /Debye -0.71698933 3.32122616 -2.42788185 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.563912 -20.552201 -1.351110 -1.339306 -0.715888 -0.692911 -0.608635 -0.576039 -0.518221 -0.510453 11.1 12.1 0.033227 0.040196 HOMO 10.1 -0.510453 = -13.8901eV LUMO 11.1 0.033227 = 0.9041eV LUMO-HOMO 0.543680 = 14.7943eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 11.31 500 610 700 900 950 970 1013 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 23 285.71 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 1013 5100 9000 BASIS BASIS BASIS BASIS BASIS GEOM RHF BASIS EMBED MO POTENTIA 9001 5000 2101 CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD(T) HF INT IBBA HF CPU TIMES * 46875.51 94.27 141.65 0.65 798.13 1351.79 2011.75 81.63 115.46 0.68 828.42 REAL TIME * 76403.42 SEC DISK USED * 165.78 GB SF USED * 1.19 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(14) = -456.40500073 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 315 ( 315 ) 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: 2520 Number of doubly external CSFs: 3176460 Total number of CSFs: 3178981 Length of J-op integral file: 0.00 MB Length of K-op integral file: 7.25 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 337.64 Mwords without degradation in triples Integral transformation finished. Total CPU: 186.09 sec, npass= 1 Memory used: 163.64 MW Reference energy: -456.40500067 MP2 singlet pair energy: -0.34002840 MP2 triplet pair energy: -0.19625530 MP2 correlation energy: -0.53628370 MP2 total energy: -456.94128437 SCS-MP2 correlation energy: -0.53014849 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.93514916 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12387560 -0.54444519 -456.94944586 -0.00816149 0.00235729 0.15D-02 0.18D-02 1 1 266.13 80.70 2 1.13066023 -0.54504036 -456.95004103 -0.00059516 -0.00914793 0.19D-04 0.21D-03 2 2 347.12 82.14 3 1.13300945 -0.54515549 -456.95015616 -0.00011513 -0.00164228 0.15D-04 0.89D-05 3 3 427.90 84.17 4 1.13374001 -0.54514834 -456.95014901 0.00000715 -0.00036348 0.70D-06 0.92D-06 4 4 519.26 86.56 5 1.13388275 -0.54514385 -456.95014452 0.00000449 -0.00004780 0.21D-06 0.61D-07 5 5 599.93 85.81 6 1.13392926 -0.54513934 -456.95014001 0.00000451 -0.00001002 0.21D-07 0.52D-08 6 6 680.78 85.34 7 1.13393877 -0.54513896 -456.95013963 0.00000038 -0.00000104 0.21D-08 0.10D-08 6 1 762.49 85.19 8 1.13394066 -0.54513890 -456.95013957 0.00000006 0.00000037 0.41D-09 0.14D-09 6 3 843.72 84.97 Norm of t1 vector: 0.05158363 S-energy: -0.00000043 T1 diagnostic: 0.00911878 D1 diagnostic: 0.02066892 Total CPU time for triples: 1607.80 sec RESULTS ======= Reference energy -456.405000669467 CCSD singlet pair energy -0.370248851434 CCSD triplet pair energy -0.174889616631 CCSD correlation energy -0.545138901523 Triples (T) contribution -0.017225176627 Total correlation energy -0.562364078150 CCSD total energy -456.950139570990 CCSD[T] energy -456.967920777443 CCSD-T energy -456.967050809295 !CCSD(T) total energy -456.967364747617 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 186.92 12.64 199.56 210.47 CCSD iterations 656.92 21.06 677.98 679.96 Triples 1607.80 8.79 1616.59 1616.83 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 9333469 Max. memory used in ccsd: 12063089 Max. memory used in cckext: 8419593 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1062.04 500 610 700 900 950 970 1013 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 23 285.71 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 1013 5100 9000 BASIS BASIS BASIS BASIS BASIS GEOM RHF BASIS EMBED MO POTENTIA 9001 5000 2101 CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 49327.23 2451.70 94.27 141.65 0.65 798.13 1351.79 2011.75 81.63 115.46 0.68 REAL TIME * 78911.75 SEC DISK USED * 165.95 GB SF USED * 1.33 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(14) = -456.96736475 AU SETTING CORRECT(14) = -0.00038676 AU SETTING FINAL_CORRECT(14) = -456.96775150 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 15.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) 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 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.988 MB (compressed) written to integral file ( 40.7%) Node minimum: 9116.058 MB, node maximum: 10665.853 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 863.57 SEC, REAL TIME: 1046.66 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 150596 RECORDS. CPU TIME: 94.69 SEC, REAL TIME: 851.23 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 18 282.68 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 1013 9001 700 BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 50488.33 1161.09 2451.70 94.27 141.65 0.65 798.13 1351.79 2011.75 81.63 115.46 REAL TIME * 81052.32 SEC DISK USED * 167.10 GB SF USED * 1.33 GB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 19 289.33 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 1013 9001 700 2100 BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 51352.55 864.19 1161.09 2451.70 94.27 141.65 0.65 798.13 1351.79 2011.75 81.63 REAL TIME * 82030.01 SEC DISK USED * 167.10 GB SF USED * 1.33 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(15) = -456.40538749 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 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 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 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 19 291.78 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 1013 9001 700 2100 BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 51353.26 0.60 864.19 1161.09 2451.70 94.27 141.65 0.65 798.13 1351.79 2011.75 REAL TIME * 82033.47 SEC DISK USED * 167.10 GB SF USED * 1.33 GB GA USED * 0.01 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: O4 H41 H42 O6 H61 H62 MOs in active region: 4.1 5.1 7.1 12.1 15.1 18.1 22.1 24.1 27.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.000020000 Number of functions on active atoms =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.49344868 Mulliken net orbital population of active AOs = 0.10912207 Mulliken net opbital population on environment AOs = 21.38432661 Functions with sufficent density 1- 20 2 4 5 6 7 8 12 13 14 15 16 17 28 29 30 31 47 48 49 50 21- 40 51 54 55 56 57 58 59 65 66 67 68 69 70 71 72 73 77 80 81 94 41- 60 96 97 98 99 100 104 105 106 107 108 109 120 121 122 123 124 139 140 141 142 61- 80 149 150 151 161 162 163 164 171 172 173 174 188 189 192 196 197 198 199 200 201 81-100 212 232 233 234 241 243 255 256 257 264 265 266 272 274 277 278 279 280 281 282 101-120 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 121-140 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 141-160 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 161-180 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 181-200 363 364 365 366 367 368 370 372 373 374 375 376 380 381 382 383 384 385 396 397 201-220 398 399 415 416 417 418 422 425 426 427 438 439 440 441 445 446 447 448 449 450 221-240 456 457 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 241-260 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 261-280 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 281-300 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 301-316 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 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 12 13 14 15 16 17 28 29 30 31 32 47 48 49 21- 40 50 51 52 53 54 55 56 57 58 59 65 66 67 68 69 70 71 72 73 77 41- 60 78 79 80 81 82 94 96 97 98 99 100 104 105 106 107 108 109 120 121 122 61- 80 123 124 139 140 141 142 149 150 151 157 158 159 160 161 162 163 164 169 170 171 81-100 172 173 174 188 189 190 191 192 196 197 198 199 200 201 212 213 214 215 216 232 101-120 233 234 241 242 243 255 256 257 264 265 266 272 273 274 275 276 277 278 279 280 121-140 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 141-160 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 161-180 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 181-200 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 201-220 361 362 363 364 365 366 367 368 370 372 373 374 375 376 380 381 382 383 384 385 221-240 396 397 398 399 400 415 416 417 418 422 423 424 425 426 427 438 439 440 441 445 241-260 446 447 448 449 450 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 261-280 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 281-300 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 301-320 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 321-340 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 341-342 551 552 Number of functions is being trimmed from 552 to 342 Trimmed basis set is: Basis set: RE-BASIS Basis size: 342 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 -0.000115 0.000000 1 s 2299.000000 -0.000895 0.000000 1 s 522.400000 -0.004636 0.000000 1 s 147.300000 -0.018724 0.000000 1 s 47.550000 -0.058463 0.000000 1 s 16.760000 -0.136463 0.000000 1 s 6.207000 -0.175740 0.000000 1 s 1.752000 0.160934 0.000000 1 s 0.688200 0.603418 0.000000 1 s 0.238400 0.378765 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 1 p 7.749000 0.099740 0.000000 1 p 2.280000 0.310492 0.000000 1 p 0.715600 0.491026 0.000000 1 p 0.214000 0.336337 1.000000 1 p 0.059740 1.000000 1 d 0.214000 0.577350 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 4 s 15330.000000 -0.000115 0.000000 4 s 2299.000000 -0.000895 0.000000 4 s 522.400000 -0.004636 0.000000 4 s 147.300000 -0.018724 0.000000 4 s 47.550000 -0.058463 0.000000 4 s 16.760000 -0.136463 0.000000 4 s 6.207000 -0.175740 0.000000 4 s 1.752000 0.160934 0.000000 4 s 0.688200 0.603418 0.000000 4 s 0.238400 0.378765 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 4 p 7.749000 0.099740 0.000000 4 p 2.280000 0.310492 0.000000 4 p 0.715600 0.491026 0.000000 4 p 0.214000 0.336337 1.000000 4 p 0.059740 1.000000 4 d 0.214000 0.577350 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 0.102000 1.000000 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 7 s 15330.000000 0.000000 7 s 2299.000000 0.000000 7 s 522.400000 0.000000 7 s 147.300000 0.000000 7 s 47.550000 0.000000 7 s 16.760000 0.000000 7 s 6.207000 0.000000 7 s 1.752000 0.000000 7 s 0.688200 0.000000 7 s 0.238400 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 7 p 7.749000 0.099740 0.000000 7 p 2.280000 0.310492 0.000000 7 p 0.715600 0.491026 0.000000 7 p 0.214000 0.336337 1.000000 7 p 0.059740 1.000000 7 d 0.214000 0.577350 8 s 33.870000 0.000000 0.000000 8 s 5.095000 0.000000 0.000000 8 s 1.159000 0.000000 0.000000 8 s 0.325800 1.000000 0.000000 8 s 0.102700 0.000000 1.000000 8 s 0.025260 1.000000 8 p 0.102000 1.000000 9 s 33.870000 0.000000 0.000000 9 s 5.095000 0.000000 0.000000 9 s 1.159000 0.000000 0.000000 9 s 0.325800 1.000000 0.000000 9 s 0.102700 0.000000 1.000000 9 s 0.025260 1.000000 9 p 0.102000 1.000000 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 -0.000115 0.000000 13 s 2299.000000 -0.000895 0.000000 13 s 522.400000 -0.004636 0.000000 13 s 147.300000 -0.018724 0.000000 13 s 47.550000 -0.058463 0.000000 13 s 16.760000 -0.136463 0.000000 13 s 6.207000 -0.175740 0.000000 13 s 1.752000 0.160934 0.000000 13 s 0.688200 0.603418 0.000000 13 s 0.238400 0.378765 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 13 p 7.749000 0.099740 0.000000 13 p 2.280000 0.310492 0.000000 13 p 0.715600 0.491026 0.000000 13 p 0.214000 0.336337 1.000000 13 p 0.059740 1.000000 13 d 0.214000 0.577350 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 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1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 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 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: 20 NUMBER OF PRIMITIVE AOS: 495 NUMBER OF SYMMETRY AOS: 461 NUMBER OF CONTRACTIONS: 342 ( 342A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.424E-04 0.588E-04 0.783E-04 0.113E-03 0.126E-03 0.135E-03 0.161E-03 0.203E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 7880.049 MB (compressed) written to integral file ( 53.0%) Node minimum: 1858.863 MB, node maximum: 2172.912 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 430036464. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 14 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 1859869796. AND WROTE 421751478. INTEGRALS IN 1213 RECORDS. CPU TIME: 129.14 SEC, REAL TIME: 162.72 SEC SORT2 READ 1686508960. AND WROTE 1720116531. INTEGRALS IN 29740 RECORDS. CPU TIME: 26.09 SEC, REAL TIME: 60.91 SEC Node minimum: 430007138. Node maximum: 430051128. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -267.66633157501201 36.399819670643168 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 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 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: 20 NUMBER OF PRIMITIVE AOS: 495 NUMBER OF SYMMETRY AOS: 461 NUMBER OF CONTRACTIONS: 342 ( 342A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.424E-04 0.588E-04 0.783E-04 0.113E-03 0.126E-03 0.135E-03 0.161E-03 0.203E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 7880.049 MB (compressed) written to integral file ( 53.0%) Node minimum: 1882.194 MB, node maximum: 2018.771 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 430036464. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 14 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 1859869796. AND WROTE 421751478. INTEGRALS IN 1213 RECORDS. CPU TIME: 105.51 SEC, REAL TIME: 130.99 SEC SORT2 READ 1686508960. AND WROTE 1720116531. INTEGRALS IN 30804 RECORDS. CPU TIME: 32.38 SEC, REAL TIME: 63.64 SEC Node minimum: 430007138. Node maximum: 430051128. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 11.72 500 610 700 900 950 970 1014 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 23 304.79 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 1013 700 2100 1014 5100 BASIS BASIS BASIS BASIS BASIS BASIS GEOM RHF BASIS EMBED MO 9000 9001 5000 POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 51855.19 175.03 0.60 864.19 1161.09 2451.70 94.27 141.65 0.65 798.13 1351.79 REAL TIME * 82721.99 SEC DISK USED * 167.10 GB SF USED * 1.33 GB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -439.37407230 136.977155 -37.15518 8.70676 21.84170 0 start 2 0.000D+00 0.634D-01 -453.78468014 222.911766 -0.01886 2.18990 -1.68341 1 diag 3 0.179D+00 0.363D-01 -456.34222989 184.375437 0.11117 1.05549 -1.12053 2 diag 4 0.231D-01 0.611D-02 -456.40344652 187.521299 -0.25173 1.30747 -0.97884 3 diag 5 0.280D-02 0.675D-03 -456.40488483 187.761207 -0.26652 1.30875 -0.96941 4 diag 6 0.424D-03 0.160D-03 -456.40503544 187.781252 -0.28144 1.31009 -0.95888 5 diag 7 0.133D-03 0.574D-04 -456.40505500 187.764282 -0.28291 1.30802 -0.95512 6 diag 8 0.539D-04 0.220D-04 -456.40505673 187.761211 -0.28309 1.30713 -0.95494 7 orth 9 0.151D-04 0.428D-05 -456.40505685 187.761217 -0.28284 1.30680 -0.95478 8 diag 10 0.500D-05 0.645D-06 -456.40505686 187.761291 -0.28279 1.30676 -0.95479 9 diag 11 0.701D-06 0.136D-06 -456.40505685 187.761286 -0.28278 1.30676 -0.95479 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.405056846737 Nuclear energy -267.66633158 One-electron energy -282.61936879 Two-electron energy 93.88064318 Projector correction 0.3353E-06 Virial quotient -3.00426823 !RHF STATE 1.1 Dipole moment -0.28278461 1.30676151 -0.95479249 Dipole moment /Debye -0.71871972 3.32123893 -2.42668150 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.563945 -20.552273 -1.351135 -1.339350 -0.715909 -0.692954 -0.608668 -0.576070 -0.518250 -0.510488 11.1 12.1 0.026521 0.035217 HOMO 10.1 -0.510488 = -13.8911eV LUMO 11.1 0.026521 = 0.7217eV LUMO-HOMO 0.537009 = 14.6128eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 11.72 500 610 700 900 950 970 1014 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 24 307.25 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 1013 700 2100 1014 5100 BASIS BASIS BASIS BASIS BASIS BASIS GEOM RHF BASIS EMBED MO 9000 9001 5000 2101 POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD(T) HF INT IBBA HF CPU TIMES * 51979.67 124.48 175.03 0.60 864.19 1161.09 2451.70 94.27 141.65 0.65 798.13 REAL TIME * 82865.32 SEC DISK USED * 167.10 GB SF USED * 1.33 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(15) = -456.40505685 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 332 ( 332 ) 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: 2656 Number of doubly external CSFs: 3528496 Total number of CSFs: 3531153 Length of J-op integral file: 0.00 MB Length of K-op integral file: 8.05 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 394.85 Mwords without degradation in triples Integral transformation finished. Total CPU: 232.99 sec, npass= 1 Memory used: 190.17 MW Reference energy: -456.40505718 MP2 singlet pair energy: -0.34008409 MP2 triplet pair energy: -0.19627243 MP2 correlation energy: -0.53635653 MP2 total energy: -456.94141371 SCS-MP2 correlation energy: -0.53022598 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.93528316 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12388717 -0.54450818 -456.94956537 -0.00815166 0.00237049 0.15D-02 0.18D-02 1 1 338.67 107.20 2 1.13067411 -0.54510260 -456.95015978 -0.00059442 -0.00914945 0.19D-04 0.21D-03 2 2 447.71 110.02 3 1.13302492 -0.54521784 -456.95027503 -0.00011524 -0.00164291 0.15D-04 0.89D-05 3 3 566.78 114.26 4 1.13375632 -0.54521062 -456.95026780 0.00000722 -0.00036369 0.71D-06 0.93D-06 4 4 687.93 117.12 5 1.13389976 -0.54520612 -456.95026330 0.00000450 -0.00004804 0.21D-06 0.61D-07 5 5 790.81 115.28 6 1.13394643 -0.54520160 -456.95025878 0.00000452 -0.00001004 0.21D-07 0.52D-08 6 6 899.40 115.53 7 1.13395601 -0.54520122 -456.95025840 0.00000038 -0.00000104 0.21D-08 0.10D-08 6 1 1030.77 118.34 8 1.13395792 -0.54520115 -456.95025834 0.00000006 0.00000035 0.41D-09 0.14D-09 6 3 1156.13 119.79 Norm of t1 vector: 0.05162414 S-energy: -0.00000043 T1 diagnostic: 0.00912594 D1 diagnostic: 0.02067710 Total CPU time for triples: 2076.31 sec RESULTS ======= Reference energy -456.405057182004 CCSD singlet pair energy -0.370299199166 CCSD triplet pair energy -0.174901526760 CCSD correlation energy -0.545201154145 Triples (T) contribution -0.017231014389 Total correlation energy -0.562432168534 CCSD total energy -456.950258336149 CCSD[T] energy -456.968045920619 CCSD-T energy -456.967175347967 !CCSD(T) total energy -456.967489350538 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 234.00 18.06 252.06 259.62 CCSD iterations 922.26 30.69 952.95 958.77 Triples 2076.31 10.77 2087.08 2093.12 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 10386873 Max. memory used in ccsd: 13431097 Max. memory used in cckext: 9345894 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1238.82 500 610 700 900 950 970 1014 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 24 307.25 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 1013 700 2100 1014 5100 BASIS BASIS BASIS BASIS BASIS BASIS GEOM RHF BASIS EMBED MO 9000 9001 5000 2101 POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 55212.39 3232.66 124.48 175.03 0.60 864.19 1161.09 2451.70 94.27 141.65 0.65 REAL TIME * 86185.33 SEC DISK USED * 167.34 GB SF USED * 1.54 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(15) = -456.96748935 AU SETTING CORRECT(15) = -0.00033064 AU SETTING FINAL_CORRECT(15) = -456.96781999 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 16.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) 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 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.988 MB (compressed) written to integral file ( 40.7%) Node minimum: 9857.663 MB, node maximum: 10327.687 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 1163.08 SEC, REAL TIME: 1409.03 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 157588 RECORDS. CPU TIME: 170.20 SEC, REAL TIME: 1357.58 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 19 303.90 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 1013 1014 9001 700 BASIS BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 56785.89 1573.37 3232.66 124.48 175.03 0.60 864.19 1161.09 2451.70 94.27 141.65 REAL TIME * 89278.93 SEC DISK USED * 167.94 GB SF USED * 1.54 GB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 20 310.55 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 1013 1014 9001 700 2100 BASIS BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 57760.93 975.03 1573.37 3232.66 124.48 175.03 0.60 864.19 1161.09 2451.70 94.27 REAL TIME * 90502.99 SEC DISK USED * 167.94 GB SF USED * 1.54 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(16) = -456.40538749 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 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 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 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 20 313.00 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 1013 1014 9001 700 2100 BASIS BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 57761.54 0.61 975.03 1573.37 3232.66 124.48 175.03 0.60 864.19 1161.09 2451.70 REAL TIME * 90504.18 SEC DISK USED * 167.94 GB SF USED * 1.54 GB GA USED * 0.01 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: O4 H41 H42 O6 H61 H62 MOs in active region: 4.1 5.1 7.1 12.1 15.1 18.1 22.1 24.1 27.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.000010000 Number of functions on active atoms =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.49344868 Mulliken net orbital population of active AOs = 0.10912207 Mulliken net opbital population on environment AOs = 21.38432661 Functions with sufficent density 1- 20 2 4 5 6 7 8 12 13 14 15 16 17 25 26 28 29 30 31 32 47 21- 40 48 49 50 51 54 55 56 57 58 59 63 65 66 67 68 69 70 71 72 73 41- 60 77 80 81 82 94 96 97 98 99 100 101 104 105 106 107 108 109 118 120 121 61- 80 122 123 124 139 140 141 142 147 148 149 150 151 157 158 160 161 162 163 164 165 81-100 169 171 172 173 174 188 189 190 192 196 197 198 199 200 201 212 213 214 232 233 101-120 234 241 242 243 255 256 257 261 264 265 266 272 274 275 277 278 279 280 281 282 121-140 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 141-160 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 161-180 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 181-200 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 201-220 363 364 365 366 367 368 370 372 373 374 375 376 380 381 382 383 384 385 391 396 221-240 397 398 399 400 415 416 417 418 422 424 425 426 427 433 436 438 439 440 441 445 241-260 446 447 448 449 450 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 261-280 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 281-300 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 301-320 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 321-340 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 341-342 551 552 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 12 13 14 15 16 17 23 24 25 26 27 28 29 30 21- 40 31 32 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 41- 60 65 66 67 68 69 70 71 72 73 77 78 79 80 81 82 94 96 97 98 99 61- 80 100 101 102 103 104 105 106 107 108 109 115 116 117 118 119 120 121 122 123 124 81-100 139 140 141 142 146 147 148 149 150 151 157 158 159 160 161 162 163 164 165 169 101-120 170 171 172 173 174 188 189 190 191 192 196 197 198 199 200 201 212 213 214 215 121-140 216 232 233 234 241 242 243 255 256 257 261 262 263 264 265 266 272 273 274 275 141-160 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 161-180 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 181-200 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 201-220 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 221-240 356 357 358 359 360 361 362 363 364 365 366 367 368 370 372 373 374 375 376 380 241-260 381 382 383 384 385 391 392 393 394 395 396 397 398 399 400 415 416 417 418 422 261-280 423 424 425 426 427 433 434 435 436 437 438 439 440 441 445 446 447 448 449 450 281-300 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 301-320 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 321-340 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 341-360 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 361-377 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 Number of functions is being trimmed from 552 to 377 Trimmed basis set is: Basis set: RE-BASIS Basis size: 377 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 -0.000115 0.000000 1 s 2299.000000 -0.000895 0.000000 1 s 522.400000 -0.004636 0.000000 1 s 147.300000 -0.018724 0.000000 1 s 47.550000 -0.058463 0.000000 1 s 16.760000 -0.136463 0.000000 1 s 6.207000 -0.175740 0.000000 1 s 1.752000 0.160934 0.000000 1 s 0.688200 0.603418 0.000000 1 s 0.238400 0.378765 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 1 p 7.749000 0.099740 0.000000 1 p 2.280000 0.310492 0.000000 1 p 0.715600 0.491026 0.000000 1 p 0.214000 0.336337 1.000000 1 p 0.059740 1.000000 1 d 0.645000 0.577350 1 d 0.214000 0.577350 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 4 s 15330.000000 -0.000115 0.000000 4 s 2299.000000 -0.000895 0.000000 4 s 522.400000 -0.004636 0.000000 4 s 147.300000 -0.018724 0.000000 4 s 47.550000 -0.058463 0.000000 4 s 16.760000 -0.136463 0.000000 4 s 6.207000 -0.175740 0.000000 4 s 1.752000 0.160934 0.000000 4 s 0.688200 0.603418 0.000000 4 s 0.238400 0.378765 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 0.645000 0.577350 4 d 0.214000 0.577350 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 7 s 15330.000000 0.000000 7 s 2299.000000 0.000000 7 s 522.400000 0.000000 7 s 147.300000 0.000000 7 s 47.550000 0.000000 7 s 16.760000 0.000000 7 s 6.207000 0.000000 7 s 1.752000 0.000000 7 s 0.688200 0.000000 7 s 0.238400 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 7 p 7.749000 0.099740 0.000000 7 p 2.280000 0.310492 0.000000 7 p 0.715600 0.491026 0.000000 7 p 0.214000 0.336337 1.000000 7 p 0.059740 1.000000 7 d 0.214000 0.577350 8 s 33.870000 0.000000 0.000000 8 s 5.095000 0.000000 0.000000 8 s 1.159000 0.000000 0.000000 8 s 0.325800 1.000000 0.000000 8 s 0.102700 0.000000 1.000000 8 s 0.025260 1.000000 8 p 0.102000 1.000000 9 s 33.870000 0.000000 0.000000 9 s 5.095000 0.000000 0.000000 9 s 1.159000 0.000000 0.000000 9 s 0.325800 1.000000 0.000000 9 s 0.102700 0.000000 1.000000 9 s 0.025260 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 -0.000115 0.000000 13 s 2299.000000 -0.000895 0.000000 13 s 522.400000 -0.004636 0.000000 13 s 147.300000 -0.018724 0.000000 13 s 47.550000 -0.058463 0.000000 13 s 16.760000 -0.136463 0.000000 13 s 6.207000 -0.175740 0.000000 13 s 1.752000 0.160934 0.000000 13 s 0.688200 0.603418 0.000000 13 s 0.238400 0.378765 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 13 p 7.749000 0.099740 0.000000 13 p 2.280000 0.310492 0.000000 13 p 0.715600 0.491026 0.000000 13 p 0.214000 0.336337 1.000000 13 p 0.059740 1.000000 13 d 0.645000 0.577350 13 d 0.214000 0.577350 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 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 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: 20 NUMBER OF PRIMITIVE AOS: 532 NUMBER OF SYMMETRY AOS: 493 NUMBER OF CONTRACTIONS: 377 ( 377A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.373E-04 0.510E-04 0.724E-04 0.104E-03 0.109E-03 0.117E-03 0.137E-03 0.163E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 11253.580 MB (compressed) written to integral file ( 51.5%) Node minimum: 2466.775 MB, node maximum: 2994.733 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 634641564. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 20 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 2731225183. AND WROTE 618063382. INTEGRALS IN 1777 RECORDS. CPU TIME: 157.98 SEC, REAL TIME: 187.69 SEC SORT2 READ 2473962709. AND WROTE 2538530631. INTEGRALS IN 37640 RECORDS. CPU TIME: 23.85 SEC, REAL TIME: 104.72 SEC Node minimum: 634605938. Node maximum: 634659378. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -267.66633157501201 36.399819670643168 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 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 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: 20 NUMBER OF PRIMITIVE AOS: 532 NUMBER OF SYMMETRY AOS: 493 NUMBER OF CONTRACTIONS: 377 ( 377A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.373E-04 0.510E-04 0.724E-04 0.104E-03 0.109E-03 0.117E-03 0.137E-03 0.163E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 11253.318 MB (compressed) written to integral file ( 51.5%) Node minimum: 2746.221 MB, node maximum: 2850.816 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 634641564. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 20 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 2731225183. AND WROTE 618063382. INTEGRALS IN 1777 RECORDS. CPU TIME: 152.56 SEC, REAL TIME: 180.39 SEC SORT2 READ 2473962709. AND WROTE 2538530631. INTEGRALS IN 43168 RECORDS. CPU TIME: 23.50 SEC, REAL TIME: 130.20 SEC Node minimum: 634605938. Node maximum: 634659378. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 12.64 500 610 700 900 950 970 1015 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 24 326.92 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 1013 1014 700 2100 1015 BASIS BASIS BASIS BASIS BASIS BASIS BASIS GEOM RHF BASIS 5100 9000 9001 5000 EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 58352.62 228.96 0.61 975.03 1573.37 3232.66 124.48 175.03 0.60 864.19 1161.09 REAL TIME * 91390.19 SEC DISK USED * 167.94 GB SF USED * 1.54 GB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -438.77267329 137.586087 -37.16137 8.83777 21.99465 0 start 2 0.000D+00 0.634D-01 -453.78448370 222.902042 -0.01473 2.18263 -1.67576 1 diag 3 0.276D+00 0.345D-01 -456.32087813 183.191569 0.10577 1.00293 -1.09497 2 diag 4 0.213D-01 0.669D-02 -456.40376758 187.602988 -0.25431 1.30969 -0.97776 3 diag 5 0.293D-02 0.576D-03 -456.40506728 187.751918 -0.26801 1.30795 -0.96898 4 diag 6 0.346D-03 0.150D-03 -456.40521983 187.776873 -0.28257 1.30991 -0.95805 5 diag 7 0.118D-03 0.501D-04 -456.40523946 187.760611 -0.28426 1.30747 -0.95460 6 diag 8 0.503D-04 0.117D-04 -456.40524016 187.759291 -0.28420 1.30681 -0.95449 7 orth 9 0.917D-05 0.447D-05 -456.40524025 187.759143 -0.28397 1.30657 -0.95435 8 diag 10 0.366D-05 0.618D-06 -456.40524024 187.759383 -0.28393 1.30655 -0.95437 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.405240240442 Nuclear energy -267.66633158 One-electron energy -282.61860013 Two-electron energy 93.87969148 Projector correction -0.1010E-07 Virial quotient -3.00427776 !RHF STATE 1.1 Dipole moment -0.28393340 1.30654871 -0.95437490 Dipole moment /Debye -0.72163944 3.32069808 -2.42562016 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.564005 -20.552381 -1.351179 -1.339403 -0.715951 -0.693007 -0.608716 -0.576120 -0.518302 -0.510545 11.1 12.1 0.026244 0.034746 HOMO 10.1 -0.510545 = -13.8926eV LUMO 11.1 0.026244 = 0.7141eV LUMO-HOMO 0.536790 = 14.6068eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 12.64 500 610 700 900 950 970 1015 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 25 329.88 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 1013 1014 700 2100 1015 BASIS BASIS BASIS BASIS BASIS BASIS BASIS GEOM RHF BASIS 5100 9000 9001 5000 2101 EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD(T) HF INT IBBA HF CPU TIMES * 58527.04 174.42 228.96 0.61 975.03 1573.37 3232.66 124.48 175.03 0.60 864.19 REAL TIME * 91591.54 SEC DISK USED * 167.94 GB SF USED * 1.54 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(16) = -456.40524024 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 367 ( 367 ) 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: 2936 Number of doubly external CSFs: 4311516 Total number of CSFs: 4314453 Length of J-op integral file: 0.00 MB Length of K-op integral file: 9.76 MB Length of 3-ext integral record: 0.00 MB For full I/O caching in triples, increase memory by 31.49 Mwords to 531.77 Mwords. Integral transformation finished. Total CPU: 337.14 sec, npass= 1 Memory used: 253.45 MW Reference energy: -456.40524023 MP2 singlet pair energy: -0.34021759 MP2 triplet pair energy: -0.19629735 MP2 correlation energy: -0.53651494 MP2 total energy: -456.94175517 SCS-MP2 correlation energy: -0.53040168 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.93564192 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12389387 -0.54463651 -456.94987674 -0.00812157 0.00240658 0.15D-02 0.18D-02 1 1 486.17 151.66 2 1.13068159 -0.54522941 -456.95046965 -0.00059291 -0.00915099 0.19D-04 0.21D-03 2 2 651.82 160.82 3 1.13303347 -0.54534458 -456.95058482 -0.00011517 -0.00164514 0.15D-04 0.90D-05 3 3 810.59 161.75 4 1.13376489 -0.54533738 -456.95057762 0.00000720 -0.00036351 0.72D-06 0.93D-06 4 4 996.43 169.76 5 1.13390981 -0.54533286 -456.95057309 0.00000453 -0.00004884 0.21D-06 0.62D-07 5 5 1161.13 170.47 6 1.13395656 -0.54532834 -456.95056857 0.00000452 -0.00001002 0.21D-07 0.53D-08 6 6 1329.68 172.18 7 1.13396618 -0.54532795 -456.95056818 0.00000039 -0.00000104 0.22D-08 0.10D-08 6 1 1508.86 173.75 8 1.13396814 -0.54532788 -456.95056811 0.00000007 0.00000033 0.42D-09 0.14D-09 6 3 1675.08 173.37 Norm of t1 vector: 0.05163376 S-energy: -0.00000033 T1 diagnostic: 0.00912764 D1 diagnostic: 0.02067802 CPU time for triples: 2208.09 sec for i = 1 - 7 / 8 (~ 68.8 % done) CPU time for triples: 1026.69 sec for i = 8 - 8 / 8 ( 100.0 % done) Total CPU time for triples: 3234.94 sec RESULTS ======= Reference energy -456.405240232118 CCSD singlet pair energy -0.370407370981 CCSD triplet pair energy -0.174920176918 CCSD correlation energy -0.545327882181 Triples (T) contribution -0.017240989995 Total correlation energy -0.562568872176 CCSD total energy -456.950568114299 CCSD[T] energy -456.968365893669 CCSD-T energy -456.967495093037 !CCSD(T) total energy -456.967809104293 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 338.65 15.09 353.74 361.56 CCSD iterations 1336.58 34.10 1370.68 1387.35 Triples 3234.94 9.07 3244.01 3248.28 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 12629229 Max. memory used in ccsd: 16343937 Max. memory used in cckext: 11316810 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1662.47 500 610 700 900 950 970 1015 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 25 329.88 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 1013 1014 700 2100 1015 BASIS BASIS BASIS BASIS BASIS BASIS BASIS GEOM RHF BASIS 5100 9000 9001 5000 2101 EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 63437.30 4910.25 174.42 228.96 0.61 975.03 1573.37 3232.66 124.48 175.03 0.60 REAL TIME * 96592.50 SEC DISK USED * 168.47 GB SF USED * 2.03 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(16) = -456.96780910 AU SETTING CORRECT(16) = -0.00014725 AU SETTING FINAL_CORRECT(16) = -456.96795635 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 17.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) 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 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.725 MB (compressed) written to integral file ( 40.7%) Node minimum: 9417.261 MB, node maximum: 10631.512 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 859.11 SEC, REAL TIME: 1069.68 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 161336 RECORDS. CPU TIME: 128.32 SEC, REAL TIME: 694.72 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 20 325.83 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 1013 1014 1015 9001 700 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 64640.54 1203.21 4910.25 174.42 228.96 0.61 975.03 1573.37 3232.66 124.48 175.03 REAL TIME * 98627.79 SEC DISK USED * 169.85 GB SF USED * 2.03 GB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 21 332.48 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 1013 1014 1015 9001 700 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E GEOM 2100 RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 65483.92 843.38 1203.21 4910.25 174.42 228.96 0.61 975.03 1573.37 3232.66 124.48 REAL TIME * 99577.08 SEC DISK USED * 169.85 GB SF USED * 2.03 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(17) = -456.40538749 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 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 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 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 21 334.93 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 1013 1014 1015 9001 700 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E GEOM 2100 RHF PROGRAMS * TOTAL IBBA HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 65484.55 0.63 843.38 1203.21 4910.25 174.42 228.96 0.61 975.03 1573.37 3232.66 REAL TIME * 99578.60 SEC DISK USED * 169.85 GB SF USED * 2.03 GB GA USED * 0.01 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: O4 H41 H42 O6 H61 H62 MOs in active region: 4.1 5.1 7.1 12.1 15.1 18.1 22.1 24.1 27.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.000007500 Number of functions on active atoms =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.49344868 Mulliken net orbital population of active AOs = 0.10912207 Mulliken net opbital population on environment AOs = 21.38432661 Functions with sufficent density 1- 20 2 4 5 6 7 8 12 13 14 15 16 17 25 26 28 29 30 31 32 47 21- 40 48 49 50 51 52 54 55 56 57 58 59 63 65 66 67 68 69 70 71 72 41- 60 73 77 79 80 81 82 94 96 97 98 99 100 101 104 105 106 107 108 109 115 61- 80 118 120 121 122 123 124 139 140 141 142 146 147 148 149 150 151 157 158 160 161 81-100 162 163 164 165 169 171 172 173 174 184 186 188 189 190 192 196 197 198 199 200 101-120 201 212 213 214 215 231 232 233 234 241 242 243 255 256 257 261 264 265 266 272 121-140 274 275 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 141-160 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 161-180 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 181-200 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 201-220 355 356 357 358 359 360 361 362 363 364 365 366 367 368 370 372 373 374 375 376 221-240 380 381 382 383 384 385 391 396 397 398 399 400 415 416 417 418 422 424 425 426 241-260 427 433 434 436 438 439 440 441 445 446 447 448 449 450 456 457 458 459 460 461 261-280 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 281-300 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 301-320 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 321-340 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 341-351 542 543 544 545 546 547 548 549 550 551 552 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 12 13 14 15 16 17 23 24 25 26 27 28 29 30 21- 40 31 32 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 41- 60 65 66 67 68 69 70 71 72 73 77 78 79 80 81 82 94 96 97 98 99 61- 80 100 101 102 103 104 105 106 107 108 109 115 116 117 118 119 120 121 122 123 124 81-100 139 140 141 142 146 147 148 149 150 151 157 158 159 160 161 162 163 164 165 169 101-120 170 171 172 173 174 180 181 182 183 184 186 188 189 190 191 192 196 197 198 199 121-140 200 201 212 213 214 215 216 231 232 233 234 241 242 243 255 256 257 261 262 263 141-160 264 265 266 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 161-180 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 181-200 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 201-220 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 221-240 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 241-260 370 372 373 374 375 376 380 381 382 383 384 385 391 392 393 394 395 396 397 398 261-280 399 400 415 416 417 418 422 423 424 425 426 427 433 434 435 436 437 438 439 440 281-300 441 445 446 447 448 449 450 456 457 458 459 460 461 462 463 464 465 466 467 468 301-320 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 321-340 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 341-360 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 361-380 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 381-384 549 550 551 552 Number of functions is being trimmed from 552 to 384 Trimmed basis set is: Basis set: RE-BASIS Basis size: 384 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 -0.000115 0.000000 1 s 2299.000000 -0.000895 0.000000 1 s 522.400000 -0.004636 0.000000 1 s 147.300000 -0.018724 0.000000 1 s 47.550000 -0.058463 0.000000 1 s 16.760000 -0.136463 0.000000 1 s 6.207000 -0.175740 0.000000 1 s 1.752000 0.160934 0.000000 1 s 0.688200 0.603418 0.000000 1 s 0.238400 0.378765 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 1 p 7.749000 0.099740 0.000000 1 p 2.280000 0.310492 0.000000 1 p 0.715600 0.491026 0.000000 1 p 0.214000 0.336337 1.000000 1 p 0.059740 1.000000 1 d 0.645000 0.577350 1 d 0.214000 0.577350 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 4 s 15330.000000 -0.000115 0.000000 4 s 2299.000000 -0.000895 0.000000 4 s 522.400000 -0.004636 0.000000 4 s 147.300000 -0.018724 0.000000 4 s 47.550000 -0.058463 0.000000 4 s 16.760000 -0.136463 0.000000 4 s 6.207000 -0.175740 0.000000 4 s 1.752000 0.160934 0.000000 4 s 0.688200 0.603418 0.000000 4 s 0.238400 0.378765 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 0.645000 0.577350 4 d 0.214000 0.577350 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 0.247000 0.577350 7 s 15330.000000 -0.000115 0.000000 7 s 2299.000000 -0.000895 0.000000 7 s 522.400000 -0.004636 0.000000 7 s 147.300000 -0.018724 0.000000 7 s 47.550000 -0.058463 0.000000 7 s 16.760000 -0.136463 0.000000 7 s 6.207000 -0.175740 0.000000 7 s 1.752000 0.160934 0.000000 7 s 0.688200 0.603418 0.000000 7 s 0.238400 0.378765 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 7 p 7.749000 0.099740 0.000000 7 p 2.280000 0.310492 0.000000 7 p 0.715600 0.491026 0.000000 7 p 0.214000 0.336337 1.000000 7 p 0.059740 1.000000 7 d 0.214000 0.577350 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 0.102000 1.000000 9 s 33.870000 0.000000 0.000000 9 s 5.095000 0.000000 0.000000 9 s 1.159000 0.000000 0.000000 9 s 0.325800 1.000000 0.000000 9 s 0.102700 0.000000 1.000000 9 s 0.025260 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 -0.000115 0.000000 13 s 2299.000000 -0.000895 0.000000 13 s 522.400000 -0.004636 0.000000 13 s 147.300000 -0.018724 0.000000 13 s 47.550000 -0.058463 0.000000 13 s 16.760000 -0.136463 0.000000 13 s 6.207000 -0.175740 0.000000 13 s 1.752000 0.160934 0.000000 13 s 0.688200 0.603418 0.000000 13 s 0.238400 0.378765 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 13 p 7.749000 0.099740 0.000000 13 p 2.280000 0.310492 0.000000 13 p 0.715600 0.491026 0.000000 13 p 0.214000 0.336337 1.000000 13 p 0.059740 1.000000 13 d 0.645000 0.577350 13 d 0.214000 0.577350 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 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 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: 20 NUMBER OF PRIMITIVE AOS: 538 NUMBER OF SYMMETRY AOS: 498 NUMBER OF CONTRACTIONS: 384 ( 384A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.367E-04 0.491E-04 0.671E-04 0.957E-04 0.107E-03 0.114E-03 0.135E-03 0.160E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 12091.916 MB (compressed) written to integral file ( 51.5%) Node minimum: 2933.654 MB, node maximum: 3106.669 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 683057760. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 22 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 2934575615. AND WROTE 665797955. INTEGRALS IN 1918 RECORDS. CPU TIME: 168.75 SEC, REAL TIME: 199.01 SEC SORT2 READ 2664831988. AND WROTE 2732120160. INTEGRALS IN 46732 RECORDS. CPU TIME: 39.03 SEC, REAL TIME: 91.95 SEC Node minimum: 683002320. Node maximum: 683057760. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -267.66633157501201 36.399819670643168 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 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 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: 20 NUMBER OF PRIMITIVE AOS: 538 NUMBER OF SYMMETRY AOS: 498 NUMBER OF CONTRACTIONS: 384 ( 384A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.367E-04 0.491E-04 0.671E-04 0.957E-04 0.107E-03 0.114E-03 0.135E-03 0.160E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 12091.916 MB (compressed) written to integral file ( 51.5%) Node minimum: 2704.278 MB, node maximum: 3286.237 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 683057760. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 22 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 2934575615. AND WROTE 665797955. INTEGRALS IN 1918 RECORDS. CPU TIME: 200.37 SEC, REAL TIME: 233.98 SEC SORT2 READ 2664831988. AND WROTE 2732120160. INTEGRALS IN 44300 RECORDS. CPU TIME: 28.60 SEC, REAL TIME: 135.15 SEC Node minimum: 683002320. Node maximum: 683057760. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 12.83 500 610 700 900 950 970 1016 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 25 349.05 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 1013 1014 1015 700 2100 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS GEOM RHF 1016 5100 9000 9001 5000 BASIS EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 66175.59 290.64 0.63 843.38 1203.21 4910.25 174.42 228.96 0.61 975.03 1573.37 REAL TIME * 100542.72 SEC DISK USED * 169.85 GB SF USED * 2.03 GB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.39968781 187.079834 -0.47295 1.30146 -0.84291 0 start 2 0.000D+00 0.140D-02 -456.40467332 188.139200 -0.31258 1.31937 -0.95364 1 diag 3 0.161D-02 0.477D-03 -456.40517134 187.599156 -0.29601 1.30196 -0.94444 2 diag 4 0.300D-03 0.177D-03 -456.40525790 187.764600 -0.28956 1.30692 -0.95198 3 diag 5 0.879D-04 0.230D-04 -456.40526193 187.758180 -0.28510 1.30639 -0.95369 4 diag 6 0.194D-04 0.534D-05 -456.40526217 187.758333 -0.28454 1.30643 -0.95395 5 diag 7 0.507D-05 0.138D-05 -456.40526220 187.758622 -0.28441 1.30646 -0.95400 6 diag 8 0.138D-05 0.486D-06 -456.40526218 187.758361 -0.28441 1.30645 -0.95400 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.405262182870 Nuclear energy -267.66633158 One-electron energy -282.61811079 Two-electron energy 93.87918026 Projector correction -0.8105E-07 Virial quotient -3.00428164 !RHF STATE 1.1 Dipole moment -0.28441483 1.30645185 -0.95400452 Dipole moment /Debye -0.72286305 3.32045190 -2.42467880 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.564036 -20.552435 -1.351196 -1.339436 -0.715962 -0.693041 -0.608740 -0.576145 -0.518318 -0.510566 11.1 12.1 0.022721 0.034692 HOMO 10.1 -0.510566 = -13.8932eV LUMO 11.1 0.022721 = 0.6183eV LUMO-HOMO 0.533287 = 14.5115eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 12.83 500 610 700 900 950 970 1016 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 26 352.11 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 1013 1014 1015 700 2100 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS GEOM RHF 1016 5100 9000 9001 5000 2101 BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD(T) HF INT IBBA HF CPU TIMES * 66317.86 142.27 290.64 0.63 843.38 1203.21 4910.25 174.42 228.96 0.61 975.03 REAL TIME * 100701.42 SEC DISK USED * 169.85 GB SF USED * 2.03 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(17) = -456.40526218 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 374 ( 374 ) 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: 2992 Number of doubly external CSFs: 4477528 Total number of CSFs: 4480521 Length of J-op integral file: 0.00 MB Length of K-op integral file: 10.15 MB Length of 3-ext integral record: 0.00 MB For full I/O caching in triples, increase memory by 62.42 Mwords to 562.70 Mwords. Integral transformation finished. Total CPU: 372.61 sec, npass= 1 Memory used: 267.61 MW Reference energy: -456.40526210 MP2 singlet pair energy: -0.34023647 MP2 triplet pair energy: -0.19630550 MP2 correlation energy: -0.53654197 MP2 total energy: -456.94180408 SCS-MP2 correlation energy: -0.53042941 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.93569152 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12390166 -0.54465950 -456.94992161 -0.00811753 0.00241288 0.15D-02 0.18D-02 1 1 530.07 162.48 2 1.13069140 -0.54525201 -456.95051411 -0.00059251 -0.00915218 0.19D-04 0.21D-03 2 2 685.46 161.57 3 1.13304506 -0.54536734 -456.95062944 -0.00011533 -0.00164549 0.15D-04 0.90D-05 3 3 842.72 161.86 4 1.13377758 -0.54536009 -456.95062219 0.00000725 -0.00036375 0.72D-06 0.94D-06 4 4 1007.20 163.94 5 1.13392314 -0.54535556 -456.95061766 0.00000454 -0.00004897 0.22D-06 0.62D-07 5 5 1169.21 164.60 6 1.13397014 -0.54535102 -456.95061313 0.00000453 -0.00001004 0.22D-07 0.53D-08 6 6 1328.90 164.49 7 1.13397984 -0.54535063 -456.95061273 0.00000040 -0.00000104 0.21D-08 0.10D-08 6 1 1489.56 165.53 8 1.13398183 -0.54535056 -456.95061266 0.00000007 0.00000031 0.41D-09 0.14D-09 6 3 1644.75 164.93 Norm of t1 vector: 0.05168132 S-energy: -0.00000042 T1 diagnostic: 0.00913605 D1 diagnostic: 0.02068756 CPU time for triples: 2430.38 sec for i = 1 - 7 / 8 (~ 68.8 % done) CPU time for triples: 977.87 sec for i = 8 - 8 / 8 ( 100.0 % done) Total CPU time for triples: 3446.84 sec RESULTS ======= Reference energy -456.405262103472 CCSD singlet pair energy -0.370424625663 CCSD triplet pair energy -0.174925512217 CCSD correlation energy -0.545350557596 Triples (T) contribution -0.017243621388 Total correlation energy -0.562594178984 CCSD total energy -456.950612661068 CCSD[T] energy -456.968413601649 CCSD-T energy -456.967542219388 !CCSD(T) total energy -456.967856282456 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 373.99 16.69 390.68 400.32 CCSD iterations 1270.94 34.91 1305.85 1319.85 Triples 3446.84 11.09 3457.93 3458.70 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 13145433 Max. memory used in ccsd: 17014705 Max. memory used in cckext: 11768854 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1757.58 500 610 700 900 950 970 1016 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 26 352.11 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 1013 1014 1015 700 2100 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS GEOM RHF 1016 5100 9000 9001 5000 2101 BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 71409.83 5091.93 142.27 290.64 0.63 843.38 1203.21 4910.25 174.42 228.96 0.61 REAL TIME * 105882.67 SEC DISK USED * 169.98 GB SF USED * 2.14 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(17) = -456.96785628 AU SETTING CORRECT(17) = -0.00012530 AU SETTING FINAL_CORRECT(17) = -456.96798159 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 18.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) 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 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.725 MB (compressed) written to integral file ( 40.7%) Node minimum: 8537.506 MB, node maximum: 10753.933 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 846.57 SEC, REAL TIME: 1032.80 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 164092 RECORDS. CPU TIME: 373.27 SEC, REAL TIME: 694.76 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 21 347.91 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 1013 1014 1015 1016 9001 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E 700 GEOM PROGRAMS * TOTAL INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 72850.00 1440.11 5091.93 142.27 290.64 0.63 843.38 1203.21 4910.25 174.42 228.96 REAL TIME * 107878.12 SEC DISK USED * 170.40 GB SF USED * 2.14 GB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 22 354.56 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 1013 1014 1015 1016 9001 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E 700 2100 GEOM RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 73683.66 833.62 1440.11 5091.93 142.27 290.64 0.63 843.38 1203.21 4910.25 174.42 REAL TIME * 108820.89 SEC DISK USED * 170.40 GB SF USED * 2.14 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(18) = -456.40538749 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 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 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 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 22 357.01 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 1013 1014 1015 1016 9001 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E 700 2100 GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 73684.27 0.57 833.62 1440.11 5091.93 142.27 290.64 0.63 843.38 1203.21 4910.25 REAL TIME * 108822.03 SEC DISK USED * 170.40 GB SF USED * 2.14 GB GA USED * 0.01 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: O4 H41 H42 O6 H61 H62 MOs in active region: 4.1 5.1 7.1 12.1 15.1 18.1 22.1 24.1 27.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.000005000 Number of functions on active atoms =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.49344868 Mulliken net orbital population of active AOs = 0.10912207 Mulliken net opbital population on environment AOs = 21.38432661 Functions with sufficent density 1- 20 2 4 5 6 7 8 9 12 13 14 15 16 17 25 26 28 29 30 31 32 21- 40 47 48 49 50 51 52 54 55 56 57 58 59 60 61 63 65 66 67 68 69 41- 60 70 71 72 73 77 79 80 81 82 90 94 96 97 98 99 100 101 104 105 106 61- 80 107 108 109 115 118 120 121 122 123 124 139 140 141 142 146 147 148 149 150 151 81-100 157 158 160 161 162 163 164 165 169 170 171 172 173 174 184 186 188 189 190 191 101-120 192 196 197 198 199 200 201 212 213 214 215 216 231 232 233 234 241 242 243 255 121-140 256 257 261 263 264 265 266 272 274 275 277 278 279 280 281 282 283 284 285 286 141-160 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 161-180 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 181-200 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 201-220 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 221-240 367 368 370 372 373 374 375 376 378 379 380 381 382 383 384 385 391 395 396 397 241-260 398 399 400 415 416 417 418 422 423 424 425 426 427 433 434 435 436 438 439 440 261-280 441 443 445 446 447 448 449 450 456 457 458 459 460 461 462 463 464 465 466 467 281-300 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 301-320 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 321-340 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 341-360 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 361-365 548 549 550 551 552 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 10 11 12 13 14 15 16 17 23 24 25 26 27 21- 40 28 29 30 31 32 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 41- 60 62 63 64 65 66 67 68 69 70 71 72 73 77 78 79 80 81 82 88 89 61- 80 90 91 92 94 96 97 98 99 100 101 102 103 104 105 106 107 108 109 115 116 81-100 117 118 119 120 121 122 123 124 139 140 141 142 146 147 148 149 150 151 157 158 101-120 159 160 161 162 163 164 165 169 170 171 172 173 174 180 181 182 183 184 186 188 121-140 189 190 191 192 196 197 198 199 200 201 212 213 214 215 216 231 232 233 234 241 141-160 242 243 255 256 257 261 262 263 264 265 266 272 273 274 275 276 277 278 279 280 161-180 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 181-200 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 201-220 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 221-240 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 241-260 361 362 363 364 365 366 367 368 370 372 373 374 375 376 377 378 379 380 381 382 261-280 383 384 385 391 392 393 394 395 396 397 398 399 400 415 416 417 418 422 423 424 281-300 425 426 427 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 301-320 450 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 321-340 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 341-360 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 361-380 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 381-398 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 Number of functions is being trimmed from 552 to 398 Trimmed basis set is: Basis set: RE-BASIS Basis size: 398 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 -0.000115 0.000000 1 s 2299.000000 -0.000895 0.000000 1 s 522.400000 -0.004636 0.000000 1 s 147.300000 -0.018724 0.000000 1 s 47.550000 -0.058463 0.000000 1 s 16.760000 -0.136463 0.000000 1 s 6.207000 -0.175740 0.000000 1 s 1.752000 0.160934 0.000000 1 s 0.688200 0.603418 0.000000 1 s 0.238400 0.378765 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 0.645000 0.577350 1 d 0.214000 0.577350 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 0.247000 0.577350 4 s 15330.000000 -0.000115 0.000000 4 s 2299.000000 -0.000895 0.000000 4 s 522.400000 -0.004636 0.000000 4 s 147.300000 -0.018724 0.000000 4 s 47.550000 -0.058463 0.000000 4 s 16.760000 -0.136463 0.000000 4 s 6.207000 -0.175740 0.000000 4 s 1.752000 0.160934 0.000000 4 s 0.688200 0.603418 0.000000 4 s 0.238400 0.378765 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 0.645000 0.577350 4 d 0.214000 0.577350 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 0.247000 0.577350 7 s 15330.000000 -0.000115 0.000000 7 s 2299.000000 -0.000895 0.000000 7 s 522.400000 -0.004636 0.000000 7 s 147.300000 -0.018724 0.000000 7 s 47.550000 -0.058463 0.000000 7 s 16.760000 -0.136463 0.000000 7 s 6.207000 -0.175740 0.000000 7 s 1.752000 0.160934 0.000000 7 s 0.688200 0.603418 0.000000 7 s 0.238400 0.378765 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 7 p 7.749000 0.099740 0.000000 7 p 2.280000 0.310492 0.000000 7 p 0.715600 0.491026 0.000000 7 p 0.214000 0.336337 1.000000 7 p 0.059740 1.000000 7 d 0.214000 0.577350 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 0.102000 1.000000 9 s 33.870000 0.000000 0.000000 9 s 5.095000 0.000000 0.000000 9 s 1.159000 0.000000 0.000000 9 s 0.325800 1.000000 0.000000 9 s 0.102700 0.000000 1.000000 9 s 0.025260 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 -0.000115 0.000000 13 s 2299.000000 -0.000895 0.000000 13 s 522.400000 -0.004636 0.000000 13 s 147.300000 -0.018724 0.000000 13 s 47.550000 -0.058463 0.000000 13 s 16.760000 -0.136463 0.000000 13 s 6.207000 -0.175740 0.000000 13 s 1.752000 0.160934 0.000000 13 s 0.688200 0.603418 0.000000 13 s 0.238400 0.378765 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 0.645000 0.577350 13 d 0.214000 0.577350 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 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 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: 20 NUMBER OF PRIMITIVE AOS: 547 NUMBER OF SYMMETRY AOS: 506 NUMBER OF CONTRACTIONS: 398 ( 398A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.352E-04 0.470E-04 0.629E-04 0.855E-04 0.987E-04 0.105E-03 0.126E-03 0.146E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 13751.550 MB (compressed) written to integral file ( 50.8%) Node minimum: 3319.792 MB, node maximum: 3514.302 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 788084700. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 25 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 3382513214. AND WROTE 766074879. INTEGRALS IN 2203 RECORDS. CPU TIME: 183.09 SEC, REAL TIME: 217.91 SEC SORT2 READ 3064120957. AND WROTE 3152299101. INTEGRALS IN 52580 RECORDS. CPU TIME: 26.42 SEC, REAL TIME: 125.40 SEC Node minimum: 788045000. Node maximum: 788104551. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -267.66633157501201 36.399819670643168 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 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 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: 20 NUMBER OF PRIMITIVE AOS: 547 NUMBER OF SYMMETRY AOS: 506 NUMBER OF CONTRACTIONS: 398 ( 398A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.352E-04 0.470E-04 0.629E-04 0.855E-04 0.987E-04 0.105E-03 0.126E-03 0.146E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 13751.550 MB (compressed) written to integral file ( 50.8%) Node minimum: 3203.400 MB, node maximum: 3581.673 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 788084700. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 25 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 3382513214. AND WROTE 766074879. INTEGRALS IN 2203 RECORDS. CPU TIME: 217.44 SEC, REAL TIME: 251.34 SEC SORT2 READ 3064120957. AND WROTE 3152299101. INTEGRALS IN 53868 RECORDS. CPU TIME: 95.34 SEC, REAL TIME: 156.27 SEC Node minimum: 788045000. Node maximum: 788104551. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.23 500 610 700 900 950 970 1017 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 26 371.52 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 1013 1014 1015 1016 700 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS GEOM 2100 1017 5100 9000 9001 5000 RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 74481.96 376.78 0.57 833.62 1440.11 5091.93 142.27 290.64 0.63 843.38 1203.21 REAL TIME * 109899.90 SEC DISK USED * 170.40 GB SF USED * 2.14 GB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.40004349 187.097645 -0.45798 1.30189 -0.84488 0 start 2 0.000D+00 0.137D-02 -456.40474676 188.128516 -0.31088 1.31914 -0.95300 1 diag 3 0.110D-02 0.451D-03 -456.40520311 187.598032 -0.29506 1.30201 -0.94437 2 diag 4 0.279D-03 0.173D-03 -456.40528663 187.764159 -0.28926 1.30707 -0.95181 3 diag 5 0.839D-04 0.215D-04 -456.40529023 187.757943 -0.28510 1.30656 -0.95354 4 diag 6 0.178D-04 0.492D-05 -456.40529047 187.758094 -0.28458 1.30661 -0.95380 5 diag 7 0.457D-05 0.126D-05 -456.40529048 187.758327 -0.28446 1.30664 -0.95385 6 diag 8 0.125D-05 0.423D-06 -456.40529049 187.758111 -0.28447 1.30663 -0.95385 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.405290485538 Nuclear energy -267.66633158 One-electron energy -282.61801454 Two-electron energy 93.87905574 Projector correction -0.1168E-06 Virial quotient -3.00427923 !RHF STATE 1.1 Dipole moment -0.28446658 1.30662809 -0.95385337 Dipole moment /Debye -0.72299458 3.32089983 -2.42429465 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.564053 -20.552436 -1.351208 -1.339438 -0.715976 -0.693043 -0.608748 -0.576152 -0.518326 -0.510572 11.1 12.1 0.022696 0.034675 HOMO 10.1 -0.510572 = -13.8934eV LUMO 11.1 0.022696 = 0.6176eV LUMO-HOMO 0.533268 = 14.5110eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.23 500 610 700 900 950 970 1017 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 27 374.81 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 1013 1014 1015 1016 700 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS GEOM 2100 1017 5100 9000 9001 5000 2101 RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD(T) HF INT IBBA HF CPU TIMES * 74645.83 163.87 376.78 0.57 833.62 1440.11 5091.93 142.27 290.64 0.63 843.38 REAL TIME * 110088.66 SEC DISK USED * 170.40 GB SF USED * 2.14 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(18) = -456.40529049 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 388 ( 388 ) 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: 3104 Number of doubly external CSFs: 4818960 Total number of CSFs: 4822065 Length of J-op integral file: 0.00 MB Length of K-op integral file: 10.90 MB Length of 3-ext integral record: 0.00 MB For full I/O caching in triples, increase memory by 127.45 Mwords to 627.73 Mwords. Integral transformation finished. Total CPU: 420.76 sec, npass= 1 Memory used: 297.46 MW Reference energy: -456.40529037 MP2 singlet pair energy: -0.34026856 MP2 triplet pair energy: -0.19631182 MP2 correlation energy: -0.53658038 MP2 total energy: -456.94187076 SCS-MP2 correlation energy: -0.53047185 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.93576222 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12390531 -0.54469359 -456.94998396 -0.00811320 0.00241817 0.15D-02 0.18D-02 1 1 596.67 177.41 2 1.13069529 -0.54528601 -456.95057638 -0.00059242 -0.00915239 0.19D-04 0.21D-03 2 2 802.83 194.38 3 1.13304915 -0.54540134 -456.95069171 -0.00011533 -0.00164594 0.15D-04 0.90D-05 3 3 986.77 192.41 4 1.13378153 -0.54539411 -456.95068448 0.00000723 -0.00036367 0.73D-06 0.94D-06 4 4 1161.06 188.87 5 1.13392761 -0.54538956 -456.95067993 0.00000455 -0.00004927 0.22D-06 0.62D-07 5 5 1337.66 187.28 6 1.13397460 -0.54538504 -456.95067541 0.00000452 -0.00001002 0.22D-07 0.54D-08 6 6 1511.65 185.76 7 1.13398434 -0.54538463 -456.95067500 0.00000041 -0.00000103 0.22D-08 0.11D-08 6 1 1693.43 185.85 8 1.13398693 -0.54538450 -456.95067487 0.00000014 -0.00000017 0.34D-09 0.14D-09 6 2 1876.39 186.04 Norm of t1 vector: 0.05168397 S-energy: -0.00000022 T1 diagnostic: 0.00913652 D1 diagnostic: 0.02068847 CPU time for triples: 2627.51 sec for i = 1 - 7 / 8 (~ 68.8 % done) CPU time for triples: 1211.60 sec for i = 8 - 8 / 8 ( 100.0 % done) Total CPU time for triples: 3935.68 sec RESULTS ======= Reference energy -456.405290371324 CCSD singlet pair energy -0.370454434926 CCSD triplet pair energy -0.174929845375 CCSD correlation energy -0.545384496084 Triples (T) contribution -0.017246064385 Total correlation energy -0.562630560468 CCSD total energy -456.950674867407 CCSD[T] energy -456.968478286968 CCSD-T energy -456.967606882552 !CCSD(T) total energy -456.967920931792 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 422.35 16.12 438.47 449.21 CCSD iterations 1454.22 31.91 1486.13 1488.69 Triples 3935.68 13.24 3948.92 3951.17 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 14137081 Max. memory used in ccsd: 18303321 Max. memory used in cckext: 12638503 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1958.35 500 610 700 900 950 970 1017 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 27 374.81 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 1013 1014 1015 1016 700 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS GEOM 2100 1017 5100 9000 9001 5000 2101 RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 80458.18 5812.34 163.87 376.78 0.57 833.62 1440.11 5091.93 142.27 290.64 0.63 REAL TIME * 115981.94 SEC DISK USED * 170.66 GB SF USED * 2.37 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(18) = -456.96792093 AU SETTING CORRECT(18) = -0.00009700 AU SETTING FINAL_CORRECT(18) = -456.96801793 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 19.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) 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 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.988 MB (compressed) written to integral file ( 40.7%) Node minimum: 9683.075 MB, node maximum: 10311.434 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 780.21 SEC, REAL TIME: 901.16 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 147752 RECORDS. CPU TIME: 138.77 SEC, REAL TIME: 540.60 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 22 370.29 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 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 9001 700 CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 81578.79 1120.42 5812.34 163.87 376.78 0.57 833.62 1440.11 5091.93 142.27 290.64 REAL TIME * 117668.61 SEC DISK USED * 171.33 GB SF USED * 2.37 GB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 23 376.95 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 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 9001 700 2100 CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 82379.85 801.02 1120.42 5812.34 163.87 376.78 0.57 833.62 1440.11 5091.93 142.27 REAL TIME * 118588.79 SEC DISK USED * 171.33 GB SF USED * 2.37 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(19) = -456.40538749 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 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 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 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 23 379.39 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 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 9001 700 2100 CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 82380.46 0.59 801.02 1120.42 5812.34 163.87 376.78 0.57 833.62 1440.11 5091.93 REAL TIME * 118589.86 SEC DISK USED * 171.33 GB SF USED * 2.37 GB GA USED * 0.01 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: O4 H41 H42 O6 H61 H62 MOs in active region: 4.1 5.1 7.1 12.1 15.1 18.1 22.1 24.1 27.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.000002500 Number of functions on active atoms =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.49344868 Mulliken net orbital population of active AOs = 0.10912207 Mulliken net opbital population on environment AOs = 21.38432661 Functions with sufficent density 1- 20 1 2 4 5 6 7 8 9 12 13 14 15 16 17 23 24 25 26 28 29 21- 40 30 31 32 47 48 49 50 51 52 54 55 56 57 58 59 60 61 62 63 65 41- 60 66 67 68 69 70 71 72 73 77 78 79 80 81 82 90 91 94 96 97 98 61- 80 99 100 101 104 105 106 107 108 109 115 118 120 121 122 123 124 139 140 141 142 81-100 146 147 148 149 150 151 157 158 159 160 161 162 163 164 165 169 170 171 172 173 101-120 174 180 181 182 183 184 186 188 189 190 191 192 196 197 198 199 200 201 212 213 121-140 214 215 216 231 232 233 234 238 239 240 241 242 243 255 256 257 261 263 264 265 141-160 266 272 274 275 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 161-180 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 181-200 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 201-220 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 221-240 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 370 372 373 374 241-260 375 376 377 378 379 380 381 382 383 384 385 391 395 396 397 398 399 400 415 416 261-280 417 418 422 423 424 425 426 427 433 434 435 436 437 438 439 440 441 443 445 446 281-300 447 448 449 450 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 301-320 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 321-340 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 341-360 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 361-380 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 381-382 551 552 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 4 5 6 7 8 9 10 11 12 13 14 15 16 17 23 24 25 26 21- 40 27 28 29 30 31 32 47 48 49 50 51 52 53 54 55 56 57 58 59 60 41- 60 61 62 63 64 65 66 67 68 69 70 71 72 73 77 78 79 80 81 82 88 61- 80 89 90 91 92 94 96 97 98 99 100 101 102 103 104 105 106 107 108 109 115 81-100 116 117 118 119 120 121 122 123 124 139 140 141 142 146 147 148 149 150 151 157 101-120 158 159 160 161 162 163 164 165 169 170 171 172 173 174 180 181 182 183 184 186 121-140 188 189 190 191 192 196 197 198 199 200 201 212 213 214 215 216 231 232 233 234 141-160 238 239 240 241 242 243 255 256 257 261 262 263 264 265 266 272 273 274 275 276 161-180 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 181-200 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 201-220 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 221-240 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 241-260 357 358 359 360 361 362 363 364 365 366 367 368 370 372 373 374 375 376 377 378 261-280 379 380 381 382 383 384 385 391 392 393 394 395 396 397 398 399 400 415 416 417 281-300 418 422 423 424 425 426 427 433 434 435 436 437 438 439 440 441 442 443 444 445 301-320 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 321-340 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 341-360 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 361-380 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 381-400 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 401-407 546 547 548 549 550 551 552 Number of functions is being trimmed from 552 to 407 Trimmed basis set is: Basis set: RE-BASIS Basis size: 407 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 1 s 1.752000 0.042728 0.160934 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 1 s 0.238400 0.002381 0.378765 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 0.645000 0.577350 1 d 0.214000 0.577350 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 0.247000 0.577350 4 s 15330.000000 -0.000115 0.000000 4 s 2299.000000 -0.000895 0.000000 4 s 522.400000 -0.004636 0.000000 4 s 147.300000 -0.018724 0.000000 4 s 47.550000 -0.058463 0.000000 4 s 16.760000 -0.136463 0.000000 4 s 6.207000 -0.175740 0.000000 4 s 1.752000 0.160934 0.000000 4 s 0.688200 0.603418 0.000000 4 s 0.238400 0.378765 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 0.645000 0.577350 4 d 0.214000 0.577350 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 0.247000 0.577350 7 s 15330.000000 -0.000115 0.000000 7 s 2299.000000 -0.000895 0.000000 7 s 522.400000 -0.004636 0.000000 7 s 147.300000 -0.018724 0.000000 7 s 47.550000 -0.058463 0.000000 7 s 16.760000 -0.136463 0.000000 7 s 6.207000 -0.175740 0.000000 7 s 1.752000 0.160934 0.000000 7 s 0.688200 0.603418 0.000000 7 s 0.238400 0.378765 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 7 p 7.749000 0.099740 0.000000 7 p 2.280000 0.310492 0.000000 7 p 0.715600 0.491026 0.000000 7 p 0.214000 0.336337 1.000000 7 p 0.059740 1.000000 7 d 0.214000 0.577350 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 9 s 33.870000 0.000000 0.000000 9 s 5.095000 0.000000 0.000000 9 s 1.159000 0.000000 0.000000 9 s 0.325800 1.000000 0.000000 9 s 0.102700 0.000000 1.000000 9 s 0.025260 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 -0.000115 0.000000 13 s 2299.000000 -0.000895 0.000000 13 s 522.400000 -0.004636 0.000000 13 s 147.300000 -0.018724 0.000000 13 s 47.550000 -0.058463 0.000000 13 s 16.760000 -0.136463 0.000000 13 s 6.207000 -0.175740 0.000000 13 s 1.752000 0.160934 0.000000 13 s 0.688200 0.603418 0.000000 13 s 0.238400 0.378765 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 0.645000 0.577350 13 d 0.214000 0.577350 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 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 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: 20 NUMBER OF PRIMITIVE AOS: 556 NUMBER OF SYMMETRY AOS: 514 NUMBER OF CONTRACTIONS: 407 ( 407A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.349E-04 0.449E-04 0.618E-04 0.838E-04 0.963E-04 0.104E-03 0.120E-03 0.144E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 14823.195 MB (compressed) written to integral file ( 50.1%) Node minimum: 3600.548 MB, node maximum: 3895.198 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 861747612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 27 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 3695686095. AND WROTE 833763587. INTEGRALS IN 2402 RECORDS. CPU TIME: 222.99 SEC, REAL TIME: 256.10 SEC SORT2 READ 3334473150. AND WROTE 3446865906. INTEGRALS IN 56032 RECORDS. CPU TIME: 97.07 SEC, REAL TIME: 145.34 SEC Node minimum: 861685341. Node maximum: 861747612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -267.66633157501201 36.399819670643168 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 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 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: 20 NUMBER OF PRIMITIVE AOS: 556 NUMBER OF SYMMETRY AOS: 514 NUMBER OF CONTRACTIONS: 407 ( 407A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.349E-04 0.449E-04 0.618E-04 0.838E-04 0.963E-04 0.104E-03 0.120E-03 0.144E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 14823.195 MB (compressed) written to integral file ( 50.1%) Node minimum: 3054.240 MB, node maximum: 3950.248 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 861747612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 27 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 3695686095. AND WROTE 833763587. INTEGRALS IN 2402 RECORDS. CPU TIME: 259.34 SEC, REAL TIME: 296.67 SEC SORT2 READ 3334473150. AND WROTE 3446865906. INTEGRALS IN 60276 RECORDS. CPU TIME: 31.09 SEC, REAL TIME: 137.96 SEC Node minimum: 861685341. Node maximum: 861747612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.49 500 610 700 900 950 970 1018 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 27 394.17 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 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 700 2100 1018 5100 9000 9001 5000 GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 83258.21 359.50 0.59 801.02 1120.42 5812.34 163.87 376.78 0.57 833.62 1440.11 REAL TIME * 119760.22 SEC DISK USED * 171.33 GB SF USED * 2.37 GB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.40318886 187.421502 -0.36836 1.31697 -0.87338 0 start 2 0.000D+00 0.858D-03 -456.40513643 187.966206 -0.29174 1.31584 -0.94687 1 diag 3 0.683D-03 0.242D-03 -456.40527394 187.655649 -0.28850 1.30360 -0.94748 2 diag 4 0.155D-03 0.107D-03 -456.40530517 187.763972 -0.28625 1.30706 -0.95183 3 diag 5 0.521D-04 0.140D-04 -456.40530660 187.757834 -0.28477 1.30650 -0.95349 4 diag 6 0.118D-04 0.358D-05 -456.40530671 187.758037 -0.28463 1.30656 -0.95377 5 diag 7 0.315D-05 0.104D-05 -456.40530672 187.758152 -0.28462 1.30658 -0.95384 6 diag 8 0.905D-06 0.435D-06 -456.40530671 187.758029 -0.28461 1.30659 -0.95383 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.405306713097 Nuclear energy -267.66633158 One-electron energy -282.61799003 Two-electron energy 93.87901474 Projector correction 0.1460E-06 Virial quotient -3.00427114 !RHF STATE 1.1 Dipole moment -0.28461162 1.30658916 -0.95382859 Dipole moment /Debye -0.72336321 3.32080088 -2.42423166 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.564022 -20.552471 -1.351201 -1.339450 -0.715969 -0.693055 -0.608751 -0.576155 -0.518328 -0.510579 11.1 12.1 0.022678 0.034655 HOMO 10.1 -0.510579 = -13.8936eV LUMO 11.1 0.022678 = 0.6171eV LUMO-HOMO 0.533257 = 14.5107eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.49 500 610 700 900 950 970 1018 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 28 397.60 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 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 700 2100 1018 5100 9000 9001 5000 2101 GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD(T) HF INT IBBA HF CPU TIMES * 83441.66 183.45 359.50 0.59 801.02 1120.42 5812.34 163.87 376.78 0.57 833.62 REAL TIME * 119970.71 SEC DISK USED * 171.33 GB SF USED * 2.37 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(19) = -456.40530671 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 397 ( 397 ) 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: 3176 Number of doubly external CSFs: 5045076 Total number of CSFs: 5048253 Length of J-op integral file: 0.00 MB Length of K-op integral file: 11.37 MB Length of 3-ext integral record: 0.00 MB For full I/O caching in triples, increase memory by 171.60 Mwords to 671.88 Mwords. Integral transformation finished. Total CPU: 471.88 sec, npass= 1 Memory used: 317.75 MW Reference energy: -456.40530686 MP2 singlet pair energy: -0.34028856 MP2 triplet pair energy: -0.19631523 MP2 correlation energy: -0.53660379 MP2 total energy: -456.94191065 SCS-MP2 correlation energy: -0.53049797 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.93580483 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12390618 -0.54471420 -456.95002106 -0.00811041 0.00242183 0.15D-02 0.18D-02 1 1 660.03 189.32 2 1.13069617 -0.54530643 -456.95061329 -0.00059223 -0.00915240 0.19D-04 0.21D-03 2 2 849.60 191.86 3 1.13305021 -0.54542174 -456.95072860 -0.00011532 -0.00164639 0.15D-04 0.90D-05 3 3 1040.64 193.25 4 1.13378247 -0.54541453 -456.95072139 0.00000721 -0.00036357 0.73D-06 0.94D-06 4 4 1250.05 198.66 5 1.13392912 -0.54540997 -456.95071683 0.00000457 -0.00004958 0.21D-06 0.63D-07 5 5 1460.05 202.09 6 1.13397614 -0.54540545 -456.95071231 0.00000452 -0.00001001 0.22D-07 0.54D-08 6 6 1675.00 205.21 7 1.13398591 -0.54540504 -456.95071190 0.00000041 -0.00000104 0.22D-08 0.11D-08 6 1 1889.17 207.29 8 1.13398851 -0.54540490 -456.95071176 0.00000014 -0.00000017 0.34D-09 0.14D-09 6 2 2076.58 205.38 Norm of t1 vector: 0.05168818 S-energy: -0.00000032 T1 diagnostic: 0.00913727 D1 diagnostic: 0.02069403 CPU time for triples: 1871.96 sec for i = 1 - 6 / 8 (~ 44.6 % done) CPU time for triples: 2412.20 sec for i = 7 - 8 / 8 ( 100.0 % done) Total CPU time for triples: 4362.03 sec RESULTS ======= Reference energy -456.405306858585 CCSD singlet pair energy -0.370472042299 CCSD triplet pair energy -0.174932537438 CCSD correlation energy -0.545404901137 Triples (T) contribution -0.017247439110 Total correlation energy -0.562652340247 CCSD total energy -456.950711759722 CCSD[T] energy -456.968516600380 CCSD-T energy -456.967645157607 !CCSD(T) total energy -456.967959198832 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 473.51 17.85 491.36 501.26 CCSD iterations 1603.26 38.06 1641.32 1643.39 Triples 4362.03 11.43 4373.46 4375.98 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 14756949 Max. memory used in ccsd: 19108857 Max. memory used in cckext: 13182807 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2095.08 500 610 700 900 950 970 1018 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 28 397.60 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 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 700 2100 1018 5100 9000 9001 5000 2101 GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 89880.56 6438.89 183.45 359.50 0.59 801.02 1120.42 5812.34 163.87 376.78 0.57 REAL TIME * 126492.99 SEC DISK USED * 171.52 GB SF USED * 2.53 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(19) = -456.96795920 AU SETTING CORRECT(19) = -0.00008077 AU SETTING FINAL_CORRECT(19) = -456.96803997 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 20.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) 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 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.988 MB (compressed) written to integral file ( 40.7%) Node minimum: 9870.508 MB, node maximum: 10230.956 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 718.87 SEC, REAL TIME: 845.95 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 154964 RECORDS. CPU TIME: 93.37 SEC, REAL TIME: 808.03 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 23 392.89 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 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1018 9001 700 BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 90880.59 1000.01 6438.89 183.45 359.50 0.59 801.02 1120.42 5812.34 163.87 376.78 REAL TIME * 128367.51 SEC DISK USED * 172.00 GB SF USED * 2.53 GB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 24 399.54 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 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1018 9001 700 2100 BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 91720.20 839.61 1000.01 6438.89 183.45 359.50 0.59 801.02 1120.42 5812.34 163.87 REAL TIME * 129309.82 SEC DISK USED * 172.00 GB SF USED * 2.53 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(20) = -456.40538749 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 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 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 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 24 401.99 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 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1018 9001 700 2100 BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 91720.77 0.56 839.61 1000.01 6438.89 183.45 359.50 0.59 801.02 1120.42 5812.34 REAL TIME * 129310.92 SEC DISK USED * 172.00 GB SF USED * 2.53 GB GA USED * 0.01 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: O4 H41 H42 O6 H61 H62 MOs in active region: 4.1 5.1 7.1 12.1 15.1 18.1 22.1 24.1 27.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.000001000 Number of functions on active atoms =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.49344868 Mulliken net orbital population of active AOs = 0.10912207 Mulliken net opbital population on environment AOs = 21.38432661 Functions with sufficent density 1- 20 1 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 23 24 25 26 21- 40 28 29 30 31 32 40 46 47 48 49 50 51 52 53 54 55 56 57 58 59 41- 60 60 61 62 63 65 66 67 68 69 70 71 72 73 74 77 78 79 80 81 82 61- 80 89 90 91 93 94 95 96 97 98 99 100 101 103 104 105 106 107 108 109 113 81-100 115 118 119 120 121 122 123 124 132 135 137 139 140 141 142 143 146 147 148 149 101-120 150 151 157 158 159 160 161 162 163 164 165 166 169 170 171 172 173 174 180 181 121-140 182 183 184 186 188 189 190 191 192 196 197 198 199 200 201 212 213 214 215 216 141-160 231 232 233 234 238 239 240 241 242 243 254 255 256 257 261 262 263 264 265 266 161-180 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 181-200 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 201-220 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 221-240 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 241-260 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 372 261-280 373 374 375 376 377 378 379 380 381 382 383 384 385 386 391 392 393 394 395 396 281-300 397 398 399 400 410 411 415 416 417 418 421 422 423 424 425 426 427 433 434 435 301-320 436 437 438 439 440 441 443 444 445 446 447 448 449 450 455 456 457 458 459 460 321-340 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 341-360 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 361-380 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 381-400 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 401-412 541 542 543 544 545 546 547 548 549 550 551 552 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 4 5 6 7 8 9 10 11 12 13 14 15 16 17 23 24 25 26 21- 40 27 28 29 30 31 32 40 41 42 43 44 45 46 47 48 49 50 51 52 53 41- 60 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 61- 80 74 75 76 77 78 79 80 81 82 88 89 90 91 92 93 94 95 96 97 98 81-100 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 101-120 119 120 121 122 123 124 132 133 134 135 136 137 138 139 140 141 142 143 144 145 121-140 146 147 148 149 150 151 157 158 159 160 161 162 163 164 165 166 167 168 169 170 141-160 171 172 173 174 180 181 182 183 184 186 188 189 190 191 192 196 197 198 199 200 161-180 201 212 213 214 215 216 231 232 233 234 238 239 240 241 242 243 254 255 256 257 181-200 261 262 263 264 265 266 272 273 274 275 276 277 278 279 280 281 282 283 284 285 201-220 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 221-240 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 241-260 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 261-280 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 281-300 366 367 368 369 370 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 301-320 387 388 389 390 391 392 393 394 395 396 397 398 399 400 408 409 410 411 412 413 321-340 414 415 416 417 418 419 420 421 422 423 424 425 426 427 433 434 435 436 437 438 341-360 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 361-380 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 381-400 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 401-420 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 421-440 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 441-454 539 540 541 542 543 544 545 546 547 548 549 550 551 552 Number of functions is being trimmed from 552 to 454 Trimmed basis set is: Basis set: RE-BASIS Basis size: 454 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 1 s 1.752000 0.042728 0.160934 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 1 s 0.238400 0.002381 0.378765 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 0.247000 0.577350 7 s 15330.000000 -0.000115 0.000000 7 s 2299.000000 -0.000895 0.000000 7 s 522.400000 -0.004636 0.000000 7 s 147.300000 -0.018724 0.000000 7 s 47.550000 -0.058463 0.000000 7 s 16.760000 -0.136463 0.000000 7 s 6.207000 -0.175740 0.000000 7 s 1.752000 0.160934 0.000000 7 s 0.688200 0.603418 0.000000 7 s 0.238400 0.378765 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 7 p 7.749000 0.099740 0.000000 7 p 2.280000 0.310492 0.000000 7 p 0.715600 0.491026 0.000000 7 p 0.214000 0.336337 1.000000 7 p 0.059740 1.000000 7 d 0.214000 0.577350 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 13 s 1.752000 0.042728 0.160934 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 13 s 0.238400 0.002381 0.378765 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 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 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: 20 NUMBER OF PRIMITIVE AOS: 610 NUMBER OF SYMMETRY AOS: 557 NUMBER OF CONTRACTIONS: 454 ( 454A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.324E-04 0.413E-04 0.583E-04 0.763E-04 0.918E-04 0.988E-04 0.115E-03 0.129E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 21448.622 MB (compressed) written to integral file ( 47.1%) Node minimum: 5173.150 MB, node maximum: 5491.655 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1333499724. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 42 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 5691801471. AND WROTE 1247378243. INTEGRALS IN 3590 RECORDS. CPU TIME: 372.78 SEC, REAL TIME: 431.21 SEC SORT2 READ 4988826226. AND WROTE 5333947255. INTEGRALS IN 81648 RECORDS. CPU TIME: 104.85 SEC, REAL TIME: 229.72 SEC Node minimum: 1333448082. Node maximum: 1333525546. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -267.66633157501201 36.399819670643168 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 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 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: 20 NUMBER OF PRIMITIVE AOS: 610 NUMBER OF SYMMETRY AOS: 557 NUMBER OF CONTRACTIONS: 454 ( 454A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.324E-04 0.413E-04 0.583E-04 0.763E-04 0.918E-04 0.988E-04 0.115E-03 0.129E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 21448.884 MB (compressed) written to integral file ( 47.1%) Node minimum: 5235.802 MB, node maximum: 5479.858 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1333499724. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 42 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 5691801471. AND WROTE 1247378243. INTEGRALS IN 3590 RECORDS. CPU TIME: 308.16 SEC, REAL TIME: 366.38 SEC SORT2 READ 4988826226. AND WROTE 5333947255. INTEGRALS IN 81668 RECORDS. CPU TIME: 193.69 SEC, REAL TIME: 274.99 SEC Node minimum: 1333448082. Node maximum: 1333525546. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.97 500 610 700 900 950 970 1019 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 28 418.23 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 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1018 700 2100 1019 5100 9000 9001 5000 BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 93088.29 602.83 0.56 839.61 1000.01 6438.89 183.45 359.50 0.59 801.02 1120.42 REAL TIME * 131077.61 SEC DISK USED * 172.00 GB SF USED * 2.53 GB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.40534741 187.750287 -0.28569 1.30695 -0.94259 0 start 2 0.000D+00 0.673D-04 -456.40536367 187.763612 -0.28487 1.30628 -0.95267 1 diag 3 0.630D-04 0.128D-04 -456.40536427 187.753902 -0.28488 1.30636 -0.95287 2 diag 4 0.875D-05 0.606D-05 -456.40536439 187.757932 -0.28496 1.30650 -0.95337 3 diag 5 0.305D-05 0.115D-05 -456.40536438 187.757473 -0.28496 1.30652 -0.95355 4 diag 6 0.887D-06 0.270D-06 -456.40536437 187.757482 -0.28497 1.30654 -0.95360 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.405364374609 Nuclear energy -267.66633158 One-electron energy -282.61777369 Two-electron energy 93.87874087 Projector correction 0.1810E-07 Virial quotient -3.00426497 !RHF STATE 1.1 Dipole moment -0.28497075 1.30653678 -0.95359549 Dipole moment /Debye -0.72427597 3.32066774 -2.42363923 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.564063 -20.552472 -1.351220 -1.339460 -0.715991 -0.693065 -0.608768 -0.576171 -0.518344 -0.510593 11.1 12.1 0.022593 0.034628 HOMO 10.1 -0.510593 = -13.8939eV LUMO 11.1 0.022593 = 0.6148eV LUMO-HOMO 0.533186 = 14.5087eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.97 500 610 700 900 950 970 1019 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 29 422.47 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 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1018 700 2100 1019 5100 9000 9001 5000 2101 BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD(T) HF INT IBBA HF CPU TIMES * 93300.63 212.33 602.83 0.56 839.61 1000.01 6438.89 183.45 359.50 0.59 801.02 REAL TIME * 131315.75 SEC DISK USED * 172.00 GB SF USED * 2.53 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(20) = -456.40536437 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 444 ( 444 ) 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: 3552 Number of doubly external CSFs: 6310128 Total number of CSFs: 6313681 Length of J-op integral file: 0.00 MB Length of K-op integral file: 14.18 MB Length of 3-ext integral record: 0.00 MB For full I/O caching in triples, increase memory by 437.59 Mwords to 937.87 Mwords. Integral transformation finished. Total CPU: 777.60 sec, npass= 1 Memory used: 438.99 MW Reference energy: -456.40536439 MP2 singlet pair energy: -0.34038050 MP2 triplet pair energy: -0.19633289 MP2 correlation energy: -0.53671338 MP2 total energy: -456.94207777 SCS-MP2 correlation energy: -0.53061928 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.93598367 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12391223 -0.54481150 -456.95017589 -0.00809811 0.00243630 0.15D-02 0.18D-02 1 1 1084.34 311.66 2 1.13070225 -0.54540320 -456.95076759 -0.00059170 -0.00915256 0.19D-04 0.21D-03 2 2 1389.13 311.66 3 1.13305656 -0.54551850 -456.95088289 -0.00011530 -0.00164741 0.15D-04 0.90D-05 3 3 1688.60 309.73 4 1.13378855 -0.54551131 -456.95087570 0.00000719 -0.00036341 0.74D-06 0.94D-06 4 4 1977.16 306.00 5 1.13393627 -0.54550672 -456.95087111 0.00000459 -0.00005017 0.21D-06 0.63D-07 5 5 2277.53 306.34 6 1.13398330 -0.54550222 -456.95086660 0.00000451 -0.00000999 0.22D-07 0.54D-08 6 6 2598.26 310.03 7 1.13399316 -0.54550179 -456.95086618 0.00000042 -0.00000105 0.22D-08 0.11D-08 6 1 2896.02 309.41 8 1.13399581 -0.54550165 -456.95086604 0.00000014 -0.00000021 0.35D-09 0.14D-09 6 2 3201.33 309.81 Norm of t1 vector: 0.05168864 S-energy: -0.00000024 T1 diagnostic: 0.00913735 D1 diagnostic: 0.02069136 CPU time for triples: 2918.89 sec for i = 1 - 6 / 8 (~ 44.6 % done) CPU time for triples: 3637.51 sec for i = 7 - 8 / 8 ( 100.0 % done) Total CPU time for triples: 6740.27 sec RESULTS ======= Reference energy -456.405364388476 CCSD singlet pair energy -0.370555276689 CCSD triplet pair energy -0.174946135818 CCSD correlation energy -0.545501650165 Triples (T) contribution -0.017253568356 Total correlation energy -0.562755218521 CCSD total energy -456.950866038642 CCSD[T] energy -456.968677019953 CCSD-T energy -456.967805658829 !CCSD(T) total energy -456.968119606997 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 780.30 27.83 808.13 833.24 CCSD iterations 2421.28 50.35 2471.63 2478.92 Triples 6740.27 18.91 6759.18 6764.30 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 18464313 Max. memory used in ccsd: 23928185 Max. memory used in cckext: 16427069 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2914.73 500 610 700 900 950 970 1019 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 29 422.47 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 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1018 700 2100 1019 5100 9000 9001 5000 2101 BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 103242.59 9941.94 212.33 602.83 0.56 839.61 1000.01 6438.89 183.45 359.50 0.59 REAL TIME * 141393.87 SEC DISK USED * 172.98 GB SF USED * 3.46 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(20) = -456.96811961 AU SETTING CORRECT(20) = -0.00002311 AU SETTING FINAL_CORRECT(20) = -456.96814272 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 21.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) 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 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.988 MB (compressed) written to integral file ( 40.7%) Node minimum: 9926.083 MB, node maximum: 10213.130 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 619.04 SEC, REAL TIME: 741.78 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 151844 RECORDS. CPU TIME: 96.66 SEC, REAL TIME: 536.07 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 24 416.62 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 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1018 1019 9001 700 BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 104153.80 911.13 9941.94 212.33 602.83 0.56 839.61 1000.01 6438.89 183.45 359.50 REAL TIME * 142918.40 SEC DISK USED * 175.51 GB SF USED * 3.46 GB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 25 423.27 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 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1018 1019 9001 700 2100 BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 104846.95 693.13 911.13 9941.94 212.33 602.83 0.56 839.61 1000.01 6438.89 183.45 REAL TIME * 143687.32 SEC DISK USED * 175.51 GB SF USED * 3.46 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(21) = -456.40538749 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 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 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 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 25 425.72 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 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1018 1019 9001 700 2100 BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 104847.50 0.53 693.13 911.13 9941.94 212.33 602.83 0.56 839.61 1000.01 6438.89 REAL TIME * 143689.08 SEC DISK USED * 175.51 GB SF USED * 3.46 GB GA USED * 0.01 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: O4 H41 H42 O6 H61 H62 MOs in active region: 4.1 5.1 7.1 12.1 15.1 18.1 22.1 24.1 27.1 30.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment 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 =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.49344868 Mulliken net orbital population of active AOs = 0.10912207 Mulliken net opbital population on environment AOs = 21.38432661 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-240 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241-260 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261-280 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281-300 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301-320 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321-340 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341-360 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361-380 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381-400 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401-420 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421-440 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441-460 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461-480 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481-500 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501-520 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521-540 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541-552 541 542 543 544 545 546 547 548 549 550 551 552 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-240 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241-260 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261-280 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281-300 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301-320 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321-340 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341-360 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361-380 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381-400 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401-420 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421-440 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441-460 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461-480 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481-500 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501-520 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521-540 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541-552 541 542 543 544 545 546 547 548 549 550 551 552 Number of functions is being trimmed from 552 to 552 Trimmed basis set is: Basis set: RE-BASIS Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 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 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: 20 NUMBER OF PRIMITIVE AOS: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.988 MB (compressed) written to integral file ( 40.7%) Node minimum: 9949.413 MB, node maximum: 10213.655 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 720.26 SEC, REAL TIME: 834.08 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 153092 RECORDS. CPU TIME: 170.55 SEC, REAL TIME: 521.61 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -267.66633157501201 36.399819670643168 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-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ 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 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 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 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: 20 NUMBER OF PRIMITIVE AOS: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 36.39981967 Eigenvalues of metric 1 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.988 MB (compressed) written to integral file ( 40.7%) Node minimum: 9894.101 MB, node maximum: 10186.916 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 704.07 SEC, REAL TIME: 802.12 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 153772 RECORDS. CPU TIME: 84.47 SEC, REAL TIME: 544.70 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.55 500 610 700 900 950 970 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 28 445.44 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 1012 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1018 1019 700 2100 5100 9000 9001 5000 BASIS BASIS GEOM RHF EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 107131.27 976.54 0.53 693.13 911.13 9941.94 212.33 602.83 0.56 839.61 1000.01 REAL TIME * 147098.21 SEC DISK USED * 175.51 GB SF USED * 3.46 GB GA USED * 0.01 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) 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 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.40538749 187.757369 -0.28507 1.30655 -0.95361 0 start 2 0.000D+00 0.654D-07 -456.40538749 187.757361 -0.28507 1.30654 -0.95361 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.405387486033 Nuclear energy -267.66633158 One-electron energy -282.61773644 Two-electron energy 93.87868052 Projector correction 0.1310E-07 Virial quotient -3.00426341 !RHF STATE 1.1 Dipole moment -0.28507094 1.30654419 -0.95361061 Dipole moment /Debye -0.72453060 3.32068659 -2.42367765 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.564061 -20.552484 -1.351221 -1.339466 -0.715993 -0.693072 -0.608772 -0.576175 -0.518347 -0.510598 11.1 12.1 0.022452 0.034586 HOMO 10.1 -0.510598 = -13.8941eV LUMO 11.1 0.022452 = 0.6109eV LUMO-HOMO 0.533049 = 14.5050eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.55 500 610 700 900 950 970 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 29 451.66 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 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1018 1019 700 2100 5100 9000 9001 5000 2101 BASIS BASIS GEOM RHF EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD(T) HF INT IBBA HF CPU TIMES * 107273.28 142.00 976.54 0.53 693.13 911.13 9941.94 212.33 602.83 0.56 839.61 REAL TIME * 147266.56 SEC DISK USED * 175.51 GB SF USED * 3.46 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(21) = -456.40538749 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 542 ( 542 ) 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: 4336 Number of doubly external CSFs: 9402616 Total number of CSFs: 9406953 Length of J-op integral file: 0.00 MB Length of K-op integral file: 20.96 MB Length of 3-ext integral record: 0.00 MB For full I/O caching in triples, increase memory by 1199.56 Mwords to 1699.84 Mwords. Multipassing necessary in transformation. To avoid, increase memory by 281.94 Mwords. Integral transformation finished. Total CPU:1531.60 sec, npass= 2 Memory used: 441.75 MW Reference energy: -456.40538750 MP2 singlet pair energy: -0.34042814 MP2 triplet pair energy: -0.19634084 MP2 correlation energy: -0.53676898 MP2 total energy: -456.94215647 SCS-MP2 correlation energy: -0.53068140 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.93606889 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12391354 -0.54485999 -456.95024749 -0.00809101 0.00244448 0.15D-02 0.18D-02 1 1 2067.21 547.74 2 1.13070294 -0.54545138 -456.95083887 -0.00059139 -0.00915195 0.19D-04 0.21D-03 2 2 2604.97 548.00 3 1.13305724 -0.54556664 -456.95095413 -0.00011526 -0.00164832 0.15D-04 0.90D-05 3 3 3153.65 551.11 4 1.13378868 -0.54555951 -456.95094700 0.00000713 -0.00036305 0.75D-06 0.94D-06 4 4 3701.37 552.57 5 1.13393780 -0.54555487 -456.95094237 0.00000464 -0.00005097 0.21D-06 0.64D-07 5 5 4245.04 552.72 6 1.13398484 -0.54555038 -456.95093788 0.00000449 -0.00000994 0.23D-07 0.54D-08 6 6 4791.54 553.26 7 1.13399478 -0.54554994 -456.95093744 0.00000044 -0.00000105 0.23D-08 0.11D-08 6 1 5335.21 553.24 8 1.13399750 -0.54554979 -456.95093729 0.00000015 -0.00000025 0.35D-09 0.14D-09 6 2 5876.69 553.08 Norm of t1 vector: 0.05168681 S-energy: -0.00000019 T1 diagnostic: 0.00913702 D1 diagnostic: 0.02069130 CPU time for triples: 1885.98 sec for i = 1 - 3 / 8 (~ 6.2 % done) CPU time for triples: 1884.70 sec for i = 4 - 5 / 8 (~ 26.8 % done) CPU time for triples: 1882.75 sec for i = 6 - 6 / 8 (~ 44.6 % done) CPU time for triples: 3299.41 sec for i = 7 - 7 / 8 (~ 68.8 % done) CPU time for triples: 4254.27 sec for i = 8 - 8 / 8 ( 100.0 % done) Total CPU time for triples: 13298.06 sec RESULTS ======= Reference energy -456.405387496918 CCSD singlet pair energy -0.370597036624 CCSD triplet pair energy -0.174952569405 CCSD correlation energy -0.545549793432 Triples (T) contribution -0.017256695445 Total correlation energy -0.562806488877 CCSD total energy -456.950937290350 CCSD[T] energy -456.968751383983 CCSD-T energy -456.967880097484 !CCSD(T) total energy -456.968193985795 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 1535.35 48.75 1584.10 1609.48 CCSD iterations 4341.80 73.87 4415.67 4425.15 Triples 13298.06 37.84 13335.90 13337.06 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 27425433 Max. memory used in ccsd: 35582737 Max. memory used in cckext: 24250461 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 5259.75 500 610 700 900 950 970 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 29 451.66 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 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1018 1019 700 2100 5100 9000 9001 5000 2101 BASIS BASIS GEOM RHF EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 126448.59 19175.31 142.00 976.54 0.53 693.13 911.13 9941.94 212.33 602.83 0.56 REAL TIME * 166641.53 SEC DISK USED * 178.22 GB SF USED * 6.07 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(21) = -456.96819399 AU SETTING CORRECT(21) = -0.00000000 AU SETTING FINAL_CORRECT(21) = -456.96819399 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DEN CANONICAL CORRECT FINAL_CORRECT 2.50D-02 -456.4053875 -9.57738654D-02 -456.9487404 6.00D-03 -456.4053875 -6.15385431D-02 -456.9542954 5.00D-03 -456.4053875 -6.15385431D-02 -456.9542954 4.00D-03 -456.4053875 -3.75570434D-02 -456.9563258 3.00D-03 -456.4053875 -1.78483099D-02 -456.9615487 2.00D-03 -456.4053875 -1.27999883D-02 -456.9628570 1.00D-03 -456.4053875 -1.57633224D-03 -456.9668164 8.00D-04 -456.4053875 -1.34721472D-03 -456.9669259 6.00D-04 -456.4053875 -1.07068944D-03 -456.9671690 4.00D-04 -456.4053875 -9.64714496D-04 -456.9672515 2.00D-04 -456.4053875 -7.67921936D-04 -456.9673717 8.00D-05 -456.4053875 -3.98263311D-04 -456.9677284 6.00D-05 -456.4053875 -3.98496955D-04 -456.9677298 4.00D-05 -456.4053875 -3.86756578D-04 -456.9677515 2.00D-05 -456.4053875 -3.30639996D-04 -456.9678200 1.00D-05 -456.4053875 -1.47246291D-04 -456.9679564 7.50D-06 -456.4053875 -1.25303864D-04 -456.9679816 5.00D-06 -456.4053875 -9.70011955D-05 -456.9680179 2.50D-06 -456.4053875 -8.07736368D-05 -456.9680400 1.00D-06 -456.4053875 -2.31121241D-05 -456.9681427 0.00D+00 -456.4053875 -7.00197234D-10 -456.9681940 CCSD(T)/aug-cc-pVTZ energy= -456.968193985795 CCSD(T) HF-SCF HF-SCF CCSD(T) HF-SCF HF-SCF CCSD(T) HF-SCF -456.96819399 -456.40538749 -456.40538749 -456.96811961 -456.40536437 -456.40538749 -456.96795920 -456.40530671 ********************************************************************************************************************************** Variable memory released