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Effect of poor HF convergence on (T)
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effect-of-fia-on-triples.ipynb
{
"cells": [
{
"cell_type": "code",
"execution_count": 1,
"outputs": [],
"source": [
"import pymolpro\n",
"p=pymolpro.Project('effect-of-fia-on-triples')\n",
"p.write_input(\"\"\"\n",
"!geometry={Be;Be,Be,r};r=2 angstrom\n",
"!geometry={f;h,f,2.732}\n",
"geometry={Cu;F,Cu,2}\n",
"basis,cc-pvtz-pp\n",
"thrs=[1e-16,1e-15,1e-14,1e-13,1e-12,1e-10,1e-8,1e-6,1e-4,1e-2,1e-1]\n",
"hfit=[13,12,11,10,9,8,7,6,5,4,3,2]\n",
"gthresh,energy=1e-14\n",
"set,charge=1\n",
"rhf\n",
"set,charge=0\n",
"do i=1,#hfit\n",
"{rhf,maxit=hfit(i);start,2100.2}\n",
"erhf(i)=energy\n",
"{ccsd(t);orbital,ignore_error}\n",
"eccsd(i)=energc,eccsdt(i)=energy\n",
"enddo\n",
"show,hfit,erhf,eccsd,eccsdt\n",
"\"\"\")\n",
"p.run()"
],
"metadata": {
"collapsed": false
}
},
{
"cell_type": "code",
"execution_count": 2,
"outputs": [
{
"data": {
"text/plain": " HF CCSD (T)\nHF iterations \n13.0 0.000000e+00 0.000000e+00 0.000000e+00\n12.0 1.301714e-11 2.394103e-08 -1.993902e-08\n11.0 4.600338e-10 3.431730e-07 -3.177420e-07\n10.0 2.085017e-09 -1.190796e-08 1.267600e-07\n9.0 1.373960e-07 7.299008e-06 -7.714023e-06\n8.0 2.102203e-06 2.615168e-05 -3.061952e-05\n7.0 6.799315e-05 1.464079e-04 -1.766868e-04\n6.0 6.945775e-04 3.348470e-04 -4.581138e-04\n5.0 2.077703e-03 3.396818e-04 -6.023769e-04\n4.0 5.044303e-03 -5.996568e-06 -4.865318e-04\n3.0 1.444732e-01 -1.317773e-03 3.475130e-03\n2.0 8.913100e-02 8.459990e-03 -1.524823e-03",
"text/html": "<div>\n<style scoped>\n .dataframe tbody tr th:only-of-type {\n vertical-align: middle;\n }\n\n .dataframe tbody tr th {\n vertical-align: top;\n }\n\n .dataframe thead th {\n text-align: right;\n }\n</style>\n<table border=\"1\" class=\"dataframe\">\n <thead>\n <tr style=\"text-align: right;\">\n <th></th>\n <th>HF</th>\n <th>CCSD</th>\n <th>(T)</th>\n </tr>\n <tr>\n <th>HF iterations</th>\n <th></th>\n <th></th>\n <th></th>\n </tr>\n </thead>\n <tbody>\n <tr>\n <th>13.0</th>\n <td>0.000000e+00</td>\n <td>0.000000e+00</td>\n <td>0.000000e+00</td>\n </tr>\n <tr>\n <th>12.0</th>\n <td>1.301714e-11</td>\n <td>2.394103e-08</td>\n <td>-1.993902e-08</td>\n </tr>\n <tr>\n <th>11.0</th>\n <td>4.600338e-10</td>\n <td>3.431730e-07</td>\n <td>-3.177420e-07</td>\n </tr>\n <tr>\n <th>10.0</th>\n <td>2.085017e-09</td>\n <td>-1.190796e-08</td>\n <td>1.267600e-07</td>\n </tr>\n <tr>\n <th>9.0</th>\n <td>1.373960e-07</td>\n <td>7.299008e-06</td>\n <td>-7.714023e-06</td>\n </tr>\n <tr>\n <th>8.0</th>\n <td>2.102203e-06</td>\n <td>2.615168e-05</td>\n <td>-3.061952e-05</td>\n </tr>\n <tr>\n <th>7.0</th>\n <td>6.799315e-05</td>\n <td>1.464079e-04</td>\n <td>-1.766868e-04</td>\n </tr>\n <tr>\n <th>6.0</th>\n <td>6.945775e-04</td>\n <td>3.348470e-04</td>\n <td>-4.581138e-04</td>\n </tr>\n <tr>\n <th>5.0</th>\n <td>2.077703e-03</td>\n <td>3.396818e-04</td>\n <td>-6.023769e-04</td>\n </tr>\n <tr>\n <th>4.0</th>\n <td>5.044303e-03</td>\n <td>-5.996568e-06</td>\n <td>-4.865318e-04</td>\n </tr>\n <tr>\n <th>3.0</th>\n <td>1.444732e-01</td>\n <td>-1.317773e-03</td>\n <td>3.475130e-03</td>\n </tr>\n <tr>\n <th>2.0</th>\n <td>8.913100e-02</td>\n <td>8.459990e-03</td>\n <td>-1.524823e-03</td>\n </tr>\n </tbody>\n</table>\n</div>"
},
"execution_count": 2,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"p.wait()\n",
"eccsdt=[p.variable('ECCSDT')[k]-p.variable('ECCSD')[k] for k in range(len(p.variable('hfit')))]\n",
"def defect(l):\n",
" return [i-l[0] for i in l]\n",
"import pandas\n",
"pandas.DataFrame({\n",
" \"HF iterations\":p.variable('hfit'),\n",
" \"HF\":defect(p.variable('erhf')),\n",
" \"CCSD\":defect(p.variable('eccsd')),\n",
" \"(T)\":defect(eccsdt),\n",
"}).set_index('HF iterations')\n"
],
"metadata": {
"collapsed": false
}
},
{
"cell_type": "code",
"execution_count": 4,
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"\n",
" Working directory : /var/folders/qd/f26v1rbd3g5341rsg3s9j4v80000gn/T//molpro.ZIP7UQBMtJ/\n",
" Global scratch directory : /var/folders/qd/f26v1rbd3g5341rsg3s9j4v80000gn/T//molpro.ZIP7UQBMtJ/\n",
" Wavefunction directory : /Users/peterk/wfu/\n",
" Main file repository : /var/folders/qd/f26v1rbd3g5341rsg3s9j4v80000gn/T//molpro.ZIP7UQBMtJ/\n",
"\n",
" id : peterk\n",
"\n",
" Nodes nprocs\n",
" pjk2022.connect 1\n",
" GA implementation: MPI file\n",
" GA implementation (serial work in mppx): MPI file\n",
"\n",
" Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7\n",
" default implementation of scratch files=df \n",
"\n",
"\n",
" Variables initialized (1023), CPU time= 0.00 sec\n",
" \n",
" !geometry={Be;Be,Be,r};r=2 angstrom\n",
" !geometry={f;h,f,2.732}\n",
" geometry={Cu;F,Cu,2}\n",
" basis,cc-pvtz-pp\n",
" thrs=[1e-16,1e-15,1e-14,1e-13,1e-12,1e-10,1e-8,1e-6,1e-4,1e-2,1e-1]\n",
" hfit=[13,12,11,10,9,8,7,6,5,4,3,2]\n",
" gthresh,energy=1e-14\n",
" set,charge=1\n",
" rhf\n",
" set,charge=0\n",
" do i=1,#hfit\n",
" {rhf,maxit=hfit(i);start,2100.2}\n",
" erhf(i)=energy\n",
" {ccsd(t);orbital,ignore_error}\n",
" eccsd(i)=energc,eccsdt(i)=energy\n",
" enddo\n",
" show,hfit,erhf,eccsd,eccsdt\n",
" Commands initialized (840), CPU time= 0.01 sec, 684 directives.\n",
" Default parameters read. Elapsed time= 0.05 sec\n",
"\n",
" Checking input...\n",
" Passed\n",
"1\n",
"\n",
"\n",
" *** PROGRAM SYSTEM MOLPRO ***\n",
" Copyright, TTI GmbH Stuttgart, 2015\n",
" Version 2022.3 linked Sun Nov 20 07:08:47 2022\n",
"\n",
"\n",
" **********************************************************************************************************************************\n",
" LABEL * \n",
" 64 bit serial version DATE: 05-Jan-23 TIME: 16:43:05 \n",
" **********************************************************************************************************************************\n",
"\n",
" SHA1: 037d71a8fcef44d454924c6e8a6f9a4fbf01cb74\n",
" **********************************************************************************************************************************\n",
"\n",
" Memory per process: 32 MW\n",
" Total memory per node: 32 MW\n",
"\n",
" GA preallocation disabled\n",
" GA check disabled\n",
"\n",
" Variable memory set to 32.0 MW\n",
"\n",
" SETTING BASIS = CC-PVTZ-PP\n",
" SETTING THRS(1) = 1.0000000D-16 \n",
" SETTING THRS(2) = 1.0000000D-15 \n",
" SETTING THRS(3) = 1.0000000D-14 \n",
" SETTING THRS(4) = 1.0000000D-13 \n",
" SETTING THRS(5) = 1.0000000D-12 \n",
" SETTING THRS(6) = 1.0000000D-10 \n",
" SETTING THRS(7) = 1.0000000D-08 \n",
" SETTING THRS(8) = 1.0000000D-06 \n",
" SETTING THRS(9) = 1.0000000D-04 \n",
" SETTING THRS(10) = 0.01000000 \n",
" SETTING THRS(11) = 0.10000000 \n",
" SETTING HFIT(1) = 13.00000000 \n",
" SETTING HFIT(2) = 12.00000000 \n",
" SETTING HFIT(3) = 11.00000000 \n",
" SETTING HFIT(4) = 10.00000000 \n",
" SETTING HFIT(5) = 9.00000000 \n",
" SETTING HFIT(6) = 8.00000000 \n",
" SETTING HFIT(7) = 7.00000000 \n",
" SETTING HFIT(8) = 6.00000000 \n",
" SETTING HFIT(9) = 5.00000000 \n",
" SETTING HFIT(10) = 4.00000000 \n",
" SETTING HFIT(11) = 3.00000000 \n",
" SETTING HFIT(12) = 2.00000000 \n",
"\n",
" THRESHOLDS:\n",
"\n",
" ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-11 PREFAC = 1.00D-14 XXXXXX = 1.00D-09 EORDER = 1.00D-04\n",
" ENERGY = 1.00D-14 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-05 STEP = 1.00D-03\n",
" ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04\n",
" OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-11 VARMIN = 1.00D-07 VARMAX = 1.00D-03\n",
" THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10\n",
" THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07\n",
" THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10\n",
" THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00\n",
" THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08\n",
" THRORTH = 1.00D-08 THRDLOVL= -1.00D+00 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 THROCCDE= 1.00D-01\n",
" THROCCDE= 1.00D-01 THRPRINT= 2.50D-01\n",
"\n",
" SETTING CHARGE = 1.00000000 \n",
"\n",
"\n",
" Recomputing integrals since basis changed\n",
"\n",
"\n",
" Using spherical harmonics\n",
"\n",
" Library entry Cu ECP ECP10MDF selected for group 1\n",
" Library entry CU S cc-pVTZ-PP selected for orbital group 1\n",
" Library entry CU P cc-pVTZ-PP selected for orbital group 1\n",
" Library entry CU D cc-pVTZ-PP selected for orbital group 1\n",
" Library entry CU F cc-pVTZ-PP selected for orbital group 1\n",
" Library entry CU G cc-pVTZ-PP selected for orbital group 1\n",
" Library entry F S cc-pVTZ selected for orbital group 2\n",
" Library entry F P cc-pVTZ selected for orbital group 2\n",
" Library entry F D cc-pVTZ selected for orbital group 2\n",
" Library entry F F cc-pVTZ selected for orbital group 2\n",
"\n",
"\n",
" PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990\n",
"\n",
" Geometry written to block 1 of record 700\n",
"\n",
" Orientation using atomic masses \n",
" Molecule type: Linear\n",
" Symmetry elements: X,Y\n",
" Rotational constants: 30.8487271 30.8487271 0.0000000 GHz (calculated with average atomic masses)\n",
"\n",
" Point group C2v \n",
"\n",
"\n",
"\n",
" ATOMIC COORDINATES\n",
"\n",
" NR ATOM CHARGE X Y Z\n",
"\n",
" 1 CU 19.00 0.000000000 0.000000000 -0.460319593\n",
" 2 F 9.00 0.000000000 0.000000000 1.539680407\n",
"\n",
" Bond lengths in Bohr (Angstrom)\n",
"\n",
" 1-2 2.000000000\n",
" ( 1.058354422)\n",
"\n",
" NUCLEAR CHARGE: 28\n",
" NUMBER OF PRIMITIVE AOS: 167\n",
" NUMBER OF SYMMETRY AOS: 142\n",
" NUMBER OF CONTRACTIONS: 93 ( 38A1 + 22B1 + 22B2 + 11A2 )\n",
" NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )\n",
" NUMBER OF OUTER CORE ORBITALS: 5 ( 3A1 + 1B1 + 1B2 + 0A2 )\n",
" NUMBER OF VALENCE ORBITALS: 10 ( 5A1 + 2B1 + 2B2 + 1A2 )\n",
"\n",
"\n",
" LX: B2 LY: B1 LZ: A2 \n",
"\n",
"\n",
" NUCLEAR REPULSION ENERGY 85.50000000\n",
"\n",
" EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 3 2 1 1 1 1 1 1 1 1 2 1 2 1 2\n",
" EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2\n",
" EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2\n",
" EXTRA SYMMETRY OF AOS IN SYMMETRY 4: 1 1 1 1 1 1 1 2 1 1 1\n",
"\n",
"\n",
" Eigenvalues of metric\n",
"\n",
" 1 0.358E-03 0.162E-02 0.365E-02 0.664E-02 0.197E-01 0.252E-01 0.476E-01 0.830E-01\n",
" 2 0.118E-02 0.185E-01 0.482E-01 0.676E-01 0.180E+00 0.318E+00 0.514E+00 0.632E+00\n",
" 3 0.118E-02 0.185E-01 0.482E-01 0.676E-01 0.180E+00 0.318E+00 0.514E+00 0.632E+00\n",
" 4 0.252E-01 0.410E+00 0.605E+00 0.875E+00 0.999E+00 0.100E+01 0.100E+01 0.110E+01\n",
"\n",
"\n",
" Contracted 2-electron integrals neglected if value below 1.0D-14\n",
" AO integral compression algorithm 1 Integral accuracy 1.0D-14\n",
"\n",
" 19.661 MB (compressed) written to integral file ( 81.3%)\n",
"\n",
"\n",
" NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2512091. BUFFER LENGTH: 32768\n",
" NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 2512091 RECORD LENGTH: 524288\n",
"\n",
" Memory used in sort: 3.07 MW\n",
"\n",
" SORT1 READ 2980940. AND WROTE 1783720. INTEGRALS IN 6 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.02 SEC\n",
" SORT2 READ 1783720. AND WROTE 2512091. INTEGRALS IN 75 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.05 SEC\n",
"\n",
" FILE SIZES: FILE 1: 49.9 MBYTE, FILE 4: 25.2 MBYTE, TOTAL: 75.1 MBYTE\n",
"\n",
" OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000\n",
"\n",
"\n",
" **********************************************************************************************************************************\n",
" DATASETS * FILE NREC LENGTH (MB) RECORD NAMES\n",
" 1 20 42.72 500 610 700 900 950 970 1000 129 960 1100 \n",
" VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S \n",
" 1400 1410 1420 1200 1210 1080 1700 1600 1650 1300 \n",
" T V ECP H0 H01 AOSYM OPER SMH MOLCAS ERIS \n",
"\n",
" PROGRAMS * TOTAL INT\n",
" CPU TIMES * 0.60 0.52\n",
" REAL TIME * 0.71 SEC\n",
" DISK USED * 71.91 MB\n",
" **********************************************************************************************************************************\n",
"\n",
"\n",
" Program * Restricted Hartree-Fock\n",
"\n",
" Orbital guess generated from atomic densities. Full valence occupancy: 8 3 3 1\n",
"\n",
" Initial alpha occupancy: 7 3 3 1\n",
" Initial beta occupancy: 6 3 3 1\n",
"\n",
" NELEC= 27 SYM=1 MS2= 1 THRE=1.0D-12 THRD=1.0D-06 THRG=1.0D-06 HFMA2=F DIIS_START=2 DIIS_MAX=10 DIIS_INCORE=F\n",
"\n",
" Level shifts: 0.00 (CLOSED) 0.00 (OPEN) 0.30 (GAP_MIN)\n",
"\n",
" ITER ETOT DE GRAD DDIFF DIIS NEXP TIME(IT) TIME(TOT) DIAG\n",
" 1 -293.94272361 -293.94272361 0.00D+00 0.22D+00 0 0 0.00 0.01 start\n",
" 2 -293.88265426 0.06006935 0.63D-01 0.65D-01 1 0 0.01 0.02 diag2\n",
" 3 -294.43888006 -0.55622579 0.79D-01 0.25D-01 2 0 0.00 0.02 diag2\n",
" 4 -294.44456220 -0.00568214 0.59D-02 0.43D-02 3 0 0.01 0.03 diag2\n",
" 5 -294.44519576 -0.00063356 0.14D-02 0.21D-02 4 0 0.00 0.03 diag2\n",
" 6 -294.44545135 -0.00025558 0.86D-03 0.12D-02 5 0 0.01 0.04 diag2\n",
" 7 -294.44552965 -0.00007830 0.31D-03 0.70D-03 6 0 0.00 0.04 diag2\n",
" 8 -294.44554554 -0.00001589 0.10D-03 0.20D-03 7 0 0.01 0.05 fixocc\n",
" 9 -294.44555262 -0.00000708 0.57D-04 0.17D-03 8 0 0.01 0.06 diag2\n",
" 10 -294.44555445 -0.00000183 0.28D-04 0.13D-03 9 0 0.00 0.06 diag2/orth\n",
" 11 -294.44555487 -0.00000042 0.13D-04 0.94D-04 9 0 0.01 0.07 diag2\n",
" 12 -294.44555489 -0.00000002 0.27D-05 0.19D-04 9 0 0.00 0.07 diag2\n",
" 13 -294.44555489 -0.00000000 0.38D-06 0.20D-05 9 0 0.01 0.08 diag2\n",
" 14 -294.44555489 -0.00000000 0.15D-06 0.45D-06 9 0 0.00 0.08 diag2\n",
" 15 -294.44555489 -0.00000000 0.79D-07 0.26D-06 9 0 0.01 0.09 diag2\n",
" 16 -294.44555489 0.00000000 0.10D-07 0.81D-07 9 0 0.00 0.09 diag2\n",
" 17 -294.44555489 -0.00000000 0.40D-08 0.58D-08 0 0 0.01 0.10 diag\n",
"\n",
" Final alpha occupancy: 7 3 3 1\n",
" Final beta occupancy: 6 3 3 1\n",
"\n",
" !RHF STATE 1.1 Energy -294.445554887051\n",
" RHF One-electron energy -650.426841807183\n",
" RHF Two-electron energy 270.481286920133\n",
" RHF Kinetic energy 231.763479116965\n",
" RHF Nuclear energy 85.500000000000\n",
" RHF Virial quotient -1.270457088446\n",
"\n",
" !RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.91618059\n",
" Dipole moment /Debye 0.00000000 0.00000000 -2.32869878\n",
"\n",
" Orbital energies:\n",
"\n",
" 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1\n",
" -26.692584 -5.849106 -4.145867 -2.006600 -1.209745 -1.028619 -0.690162 -0.191842 -0.070542\n",
"\n",
" 1.2 2.2 3.2 4.2 5.2\n",
" -4.001962 -1.354470 -0.856526 -0.123229 0.047123\n",
"\n",
" 1.3 2.3 3.3 4.3 5.3\n",
" -4.001962 -1.354470 -0.856526 -0.123229 0.047123\n",
"\n",
" 1.4 2.4 3.4\n",
" -1.028619 0.226613 1.673247\n",
"\n",
"\n",
" HOMO 7.1 -0.690162 = -18.7803eV\n",
" LUMO 8.1 -0.191842 = -5.2203eV\n",
" LUMO-HOMO 0.498320 = 13.5600eV\n",
"\n",
" Orbitals saved in record 2100.2\n",
"\n",
"\n",
" **********************************************************************************************************************************\n",
" DATASETS * FILE NREC LENGTH (MB) RECORD NAMES\n",
" 1 20 42.72 500 610 700 900 950 970 1000 129 960 1100 \n",
" VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S \n",
" 1400 1410 1420 1200 1210 1080 1700 1600 1650 1300 \n",
" T V ECP H0 H01 AOSYM OPER SMH MOLCAS ERIS \n",
"\n",
" 2 4 0.44 700 1000 520 2100 \n",
" GEOM BASIS MCVARS RHF \n",
"\n",
" PROGRAMS * TOTAL RHF-SCF INT\n",
" CPU TIMES * 0.70 0.10 0.52\n",
" REAL TIME * 0.83 SEC\n",
" DISK USED * 71.91 MB\n",
" **********************************************************************************************************************************\n",
" SETTING CHARGE = 0.0000000D+00 \n",
"\n",
" DO I = 1.00000000 \n",
"\n",
"\n",
" Program * Restricted Hartree-Fock\n",
"\n",
" Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL \n",
"\n",
" Initial occupancy: 7 3 3 1\n",
"\n",
" NELEC= 28 SYM=1 MS2= 0 THRE=1.0D-12 THRD=1.0D-06 THRG=1.0D-06 HFMA2=F DIIS_START=2 DIIS_MAX=10 DIIS_INCORE=F\n",
"\n",
" Level shifts: 0.00 (CLOSED) 0.00 (OPEN) 0.30 (GAP_MIN)\n",
"\n",
" ITER ETOT DE GRAD DDIFF DIIS NEXP TIME(IT) TIME(TOT) DIAG\n",
" 1 -294.65047287 -294.65047287 0.00D+00 0.22D+00 0 0 0.00 0.00 start\n",
" 2 -294.63466052 0.01581235 0.16D-01 0.77D-01 1 0 0.01 0.01 diag\n",
" 3 -294.71648588 -0.08182536 0.29D-01 0.14D-01 2 0 0.00 0.01 diag\n",
" 4 -294.72039867 -0.00391278 0.48D-02 0.37D-02 3 0 0.01 0.02 diag\n",
" 5 -294.72238993 -0.00199126 0.25D-02 0.32D-02 4 0 0.00 0.02 diag\n",
" 6 -294.72364682 -0.00125689 0.11D-02 0.56D-02 5 0 0.01 0.03 diag\n",
" 7 -294.72378601 -0.00013919 0.28D-03 0.26D-02 6 0 0.00 0.03 diag\n",
" 8 -294.72379115 -0.00000514 0.64D-04 0.26D-03 7 0 0.01 0.04 fixocc\n",
" 9 -294.72379151 -0.00000036 0.19D-04 0.71D-04 8 0 0.00 0.04 diag\n",
" 10 -294.72379152 -0.00000001 0.35D-05 0.25D-04 9 0 0.01 0.05 diag/orth\n",
" 11 -294.72379152 -0.00000000 0.12D-05 0.49D-05 9 0 0.00 0.05 diag\n",
" 12 -294.72379152 -0.00000000 0.26D-06 0.12D-05 9 0 0.01 0.06 diag\n",
" 13 -294.72379152 -0.00000000 0.50D-07 0.13D-06 0 0 0.00 0.06 diag\n",
"\n",
" ?No convergence in rhfpr\n",
"\n",
" Final occupancy: 7 3 3 1\n",
"\n",
" !RHF STATE 1.1 Energy -294.723791523359\n",
" RHF One-electron energy -659.513785310802\n",
" RHF Two-electron energy 279.289993787443\n",
" RHF Kinetic energy 231.327949253403\n",
" RHF Nuclear energy 85.500000000000\n",
" RHF Virial quotient -1.274051805995\n",
"\n",
" !RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.10646368\n",
" Dipole moment /Debye 0.00000000 0.00000000 -0.27060369\n",
"\n",
" Orbital energies:\n",
"\n",
" 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1\n",
" -26.399423 -5.512012 -3.806752 -1.704429 -0.910616 -0.683678 -0.313191 0.073525 0.113445\n",
"\n",
" 1.2 2.2 3.2 4.2 5.2\n",
" -3.657636 -1.033291 -0.535634 0.081445 0.292535\n",
"\n",
" 1.3 2.3 3.3 4.3 5.3\n",
" -3.657636 -1.033291 -0.535634 0.081445 0.292535\n",
"\n",
" 1.4 2.4 3.4\n",
" -0.683678 0.509649 1.994495\n",
"\n",
"\n",
" HOMO 7.1 -0.313191 = -8.5224eV\n",
" LUMO 8.1 0.073525 = 2.0007eV\n",
" LUMO-HOMO 0.386717 = 10.5231eV\n",
"\n",
" Orbitals saved in record 2101.2\n",
"\n",
"\n",
" **********************************************************************************************************************************\n",
" DATASETS * FILE NREC LENGTH (MB) RECORD NAMES\n",
" 1 20 42.72 500 610 700 900 950 970 1000 129 960 1100 \n",
" VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S \n",
" 1400 1410 1420 1200 1210 1080 1700 1600 1650 1300 \n",
" T V ECP H0 H01 AOSYM OPER SMH MOLCAS ERIS \n",
"\n",
" 2 5 0.60 700 1000 520 2100 2101 \n",
" GEOM BASIS MCVARS RHF RHF \n",
"\n",
" PROGRAMS * TOTAL RHF-SCF RHF-SCF INT\n",
" CPU TIMES * 0.77 0.07 0.10 0.52\n",
" REAL TIME * 0.92 SEC\n",
" DISK USED * 71.91 MB\n",
" **********************************************************************************************************************************\n",
" SETTING ERHF(1) = -294.72379152 AU \n",
"\n",
"\n",
" PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992\n",
"\n",
"\n",
" Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-14\n",
"\n",
" CCSD(T) terms to be evaluated (factor= 1.000)\n",
"\n",
"\n",
" Number of core orbitals: 5 ( 3 1 1 0 )\n",
" Number of closed-shell orbitals: 9 ( 4 2 2 1 )\n",
" Number of external orbitals: 79 ( 31 19 19 10 )\n",
"\n",
" Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL \n",
" ? Warning\n",
" ? RHF not converged\n",
" ? The problem occurs in check_dump_status\n",
"\n",
" Number of N-1 electron functions: 9\n",
" Number of N-2 electron functions: 45\n",
" Number of singly external CSFs: 210\n",
" Number of doubly external CSFs: 64539\n",
" Total number of CSFs: 64750\n",
"\n",
" Length of J-op integral file: 0.00 MB\n",
" Length of K-op integral file: 0.21 MB\n",
" Length of 3-ext integral record: 0.00 MB\n",
"\n",
" Memory could be reduced to 1.67 Mwords without degradation in triples\n",
"\n",
" Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.37 MW\n",
"\n",
" Reference energy: -294.72379152\n",
"\n",
" MP2 singlet pair energy: -0.40537370\n",
" MP2 triplet pair energy: -0.41350881\n",
" MP2 correlation energy: -0.81888251\n",
" MP2 total energy: -295.54267403\n",
"\n",
" SCS-MP2 correlation energy: -0.74374281 (PS= 1.200000 PT= 0.333333)\n",
" SCS-MP2 total energy: -295.46753433\n",
"\n",
" ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT\n",
" 1 1.12664845 -0.75858974 -295.48238127 0.06029276 0.10723104 0.12D-01 0.86D-02 1 1 0.07 0.05\n",
" 2 1.14230293 -0.74733501 -295.47112653 0.01125474 -0.03036024 0.11D-02 0.57D-03 2 2 0.12 0.05\n",
" 3 1.15338075 -0.74885628 -295.47264780 -0.00152127 -0.00275475 0.73D-03 0.81D-04 3 3 0.17 0.05\n",
" 4 1.16292938 -0.74895819 -295.47274971 -0.00010191 -0.00255521 0.19D-03 0.31D-04 4 4 0.22 0.05\n",
" 5 1.17312447 -0.74933632 -295.47312784 -0.00037813 -0.00147934 0.45D-04 0.76D-05 5 5 0.27 0.05\n",
" 6 1.17815637 -0.74934219 -295.47313372 -0.00000587 -0.00039759 0.55D-05 0.22D-05 6 6 0.32 0.05\n",
" 7 1.17989267 -0.74934250 -295.47313402 -0.00000030 -0.00010701 0.11D-05 0.39D-06 6 1 0.37 0.05\n",
" 8 1.18048176 -0.74935151 -295.47314303 -0.00000901 -0.00007766 0.12D-06 0.64D-07 6 2 0.42 0.05\n",
" 9 1.18042572 -0.74935898 -295.47315050 -0.00000747 0.00003244 0.19D-07 0.82D-08 6 4 0.47 0.05\n",
" 10 1.18048814 -0.74935837 -295.47314990 0.00000060 -0.00001440 0.55D-08 0.13D-08 6 3 0.52 0.05\n",
" 11 1.18048350 -0.74936066 -295.47315219 -0.00000229 0.00000477 0.70D-09 0.27D-09 6 1 0.57 0.05\n",
" 12 1.18048532 -0.74936032 -295.47315184 0.00000034 -0.00000146 0.27D-09 0.31D-10 6 5 0.62 0.05\n",
" 13 1.18048242 -0.74936084 -295.47315236 -0.00000052 0.00000067 0.13D-10 0.60D-11 6 6 0.67 0.05\n",
" 14 1.18048089 -0.74936092 -295.47315244 -0.00000007 0.00000025 0.42D-11 0.80D-12 6 2 0.72 0.05\n",
" 15 1.18048054 -0.74936095 -295.47315248 -0.00000004 0.00000001 0.29D-12 0.22D-12 6 4 0.77 0.05\n",
" 16 1.18048040 -0.74936097 -295.47315250 -0.00000002 0.00000001 0.81D-13 0.36D-13 6 5 0.82 0.05\n",
" 17 1.18048034 -0.74936097 -295.47315249 0.00000000 -0.00000000 0.22D-13 0.60D-14 6 3 0.87 0.05\n",
" 18 1.18048028 -0.74936097 -295.47315250 -0.00000000 0.00000000 0.69D-14 0.10D-14 6 1 0.92 0.05\n",
" 19 1.18048023 -0.74936097 -295.47315250 -0.00000000 0.00000000 0.19D-14 0.26D-15 6 2 0.97 0.05\n",
" 20 1.18048020 -0.74936097 -295.47315250 0.00000000 0.00000000 0.34D-15 0.64D-16 6 6 1.02 0.05\n",
" 21 1.18048019 -0.74936097 -295.47315250 -0.00000000 0.00000000 0.37D-16 0.12D-16 6 4 1.07 0.05\n",
" 22 1.18048019 -0.74936097 -295.47315250 0.00000000 0.00000000 0.60D-17 0.36D-17 6 3 1.11 0.05\n",
" 23 1.18048018 -0.74936097 -295.47315250 -0.00000000 0.00000000 0.15D-17 0.58D-18 6 5 1.16 0.05\n",
" 24 1.18048018 -0.74936097 -295.47315250 0.00000000 0.00000000 0.19D-18 0.11D-18 6 6 1.21 0.05\n",
" 25 1.18048018 -0.74936097 -295.47315250 0.00000000 0.00000000 0.43D-19 0.15D-19 6 1 1.26 0.05\n",
" 26 1.18048018 -0.74936097 -295.47315250 0.00000000 -0.00000000 0.49D-20 0.13D-20 6 2 1.31 0.05\n",
" 27 1.18048018 -0.74936097 -295.47315250 0.00000000 -0.00000000 0.61D-21 0.19D-21 6 4 1.36 0.05\n",
" 28 1.18048018 -0.74936097 -295.47315250 0.00000000 -0.00000000 0.99D-22 0.32D-22 6 1 1.41 0.05\n",
" 29 1.18048018 -0.74936097 -295.47315250 0.00000000 -0.00000000 0.17D-22 0.35D-23 6 5 1.46 0.05\n",
" 30 1.18048018 -0.74936097 -295.47315250 0.00000000 -0.00000000 0.86D-24 0.44D-24 6 3 1.51 0.05\n",
" 31 1.18048018 -0.74936097 -295.47315250 0.00000000 -0.00000000 0.13D-24 0.85D-25 6 6 1.56 0.05\n",
" 32 1.18048018 -0.74936097 -295.47315250 0.00000000 -0.00000000 0.50D-25 0.29D-25 6 2 1.61 0.05\n",
"\n",
" Norm of t1 vector: 0.20319218 S-energy: 0.00000002 T1 diagnostic: 0.03386536\n",
" D1 diagnostic: 0.09564699\n",
" D2 diagnostic: 0.17266671 (internal)\n",
"\n",
" Singles amplitudes (print threshold = 0.500E-01):\n",
"\n",
" I SYM. A A T(IA)\n",
"\n",
" 4 1 1 0.06215348\n",
" 6 2 1 -0.05316277\n",
" 8 3 1 -0.05316277\n",
"\n",
"\n",
" Total CPU time for triples: 0.42 sec\n",
"\n",
"\n",
" RESULTS\n",
" =======\n",
"\n",
" Reference energy -294.723791523359\n",
" CCSD singlet pair energy -0.399767897026\n",
" CCSD triplet pair energy -0.349593099088\n",
" CCSD correlation energy -0.749360973459\n",
"\n",
" Triples (T) contribution -0.029672003472\n",
" Total correlation energy -0.779032976931\n",
"\n",
" CCSD total energy -295.473152496817\n",
" CCSD[T] energy -295.507420591917\n",
" CCSD-T energy -295.502029595380\n",
" !CCSD(T) total energy -295.502824500290\n",
"\n",
" Timing summary (sec):\n",
"\n",
" STEP CPU(USER) SYS CPU(TOT) WALL\n",
" Transformation 0.02 0.01 0.03 0.03\n",
" CCSD iterations 1.60 0.15 1.75 1.76\n",
" Triples 0.42 0.01 0.43 0.43\n",
"\n",
" Program statistics:\n",
"\n",
" Available memory in ccsd: 31999669\n",
" Min. memory needed in ccsd: 202880\n",
" Max. memory used in ccsd: 254737\n",
" Max. memory used in cckext: 284282 (32 integral passes)\n",
"\n",
"\n",
"\n",
" **********************************************************************************************************************************\n",
" DATASETS * FILE NREC LENGTH (MB) RECORD NAMES\n",
" 1 21 48.26 500 610 700 900 950 970 1000 129 960 1100 \n",
" VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S \n",
" 1400 1410 1420 1200 1210 1080 1700 1600 1650 1300 \n",
" T V ECP H0 H01 AOSYM OPER SMH MOLCAS ERIS \n",
" 1380 \n",
" JKOP \n",
"\n",
" 2 5 0.60 700 1000 520 2100 2101 \n",
" GEOM BASIS MCVARS RHF RHF \n",
"\n",
" PROGRAMS * TOTAL CCSD(T) RHF-SCF RHF-SCF INT\n",
" CPU TIMES * 2.83 2.06 0.07 0.10 0.52\n",
" REAL TIME * 3.16 SEC\n",
" DISK USED * 71.91 MB\n",
" **********************************************************************************************************************************\n",
" SETTING ECCSD(1) = -295.47315250 AU \n",
" SETTING ECCSDT(1) = -295.50282450 AU \n",
"\n",
" DO I = 2.00000000 \n",
"\n",
"\n",
" Program * Restricted Hartree-Fock\n",
"\n",
" Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL \n",
"\n",
" Initial occupancy: 7 3 3 1\n",
"\n",
" NELEC= 28 SYM=1 MS2= 0 THRE=1.0D-12 THRD=1.0D-06 THRG=1.0D-06 HFMA2=F DIIS_START=2 DIIS_MAX=10 DIIS_INCORE=F\n",
"\n",
" Level shifts: 0.00 (CLOSED) 0.00 (OPEN) 0.30 (GAP_MIN)\n",
"\n",
" ITER ETOT DE GRAD DDIFF DIIS NEXP TIME(IT) TIME(TOT) DIAG\n",
" 1 -294.65047287 -294.65047287 0.00D+00 0.22D+00 0 0 0.00 0.00 start\n",
" 2 -294.63466052 0.01581235 0.16D-01 0.77D-01 1 0 0.01 0.01 diag\n",
" 3 -294.71648588 -0.08182536 0.29D-01 0.14D-01 2 0 0.00 0.01 diag\n",
" 4 -294.72039867 -0.00391278 0.48D-02 0.37D-02 3 0 0.01 0.02 diag\n",
" 5 -294.72238993 -0.00199126 0.25D-02 0.32D-02 4 0 0.00 0.02 diag\n",
" 6 -294.72364682 -0.00125689 0.11D-02 0.56D-02 5 0 0.01 0.03 diag\n",
" 7 -294.72378601 -0.00013919 0.28D-03 0.26D-02 6 0 0.00 0.03 diag\n",
" 8 -294.72379115 -0.00000514 0.64D-04 0.26D-03 7 0 0.01 0.04 fixocc\n",
" 9 -294.72379151 -0.00000036 0.19D-04 0.71D-04 8 0 0.00 0.04 diag\n",
" 10 -294.72379152 -0.00000001 0.35D-05 0.25D-04 9 0 0.01 0.05 diag/orth\n",
" 11 -294.72379152 -0.00000000 0.12D-05 0.49D-05 9 0 0.00 0.05 diag\n",
" 12 -294.72379152 -0.00000000 0.26D-06 0.76D-06 0 0 0.01 0.06 diag\n",
"\n",
" ?No convergence in rhfpr\n",
"\n",
" Final occupancy: 7 3 3 1\n",
"\n",
" !RHF STATE 1.1 Energy -294.723791523346\n",
" RHF One-electron energy -659.513793780782\n",
" RHF Two-electron energy 279.290002257436\n",
" RHF Kinetic energy 231.327943126278\n",
" RHF Nuclear energy 85.500000000000\n",
" RHF Virial quotient -1.274051839740\n",
"\n",
" !RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.10647417\n",
" Dipole moment /Debye 0.00000000 0.00000000 -0.27063034\n",
"\n",
" Orbital energies:\n",
"\n",
" 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1\n",
" -26.399423 -5.512012 -3.806752 -1.704428 -0.910616 -0.683678 -0.313192 0.073525 0.113445\n",
"\n",
" 1.2 2.2 3.2 4.2 5.2\n",
" -3.657635 -1.033290 -0.535633 0.081445 0.292535\n",
"\n",
" 1.3 2.3 3.3 4.3 5.3\n",
" -3.657635 -1.033290 -0.535633 0.081445 0.292535\n",
"\n",
" 1.4 2.4 3.4\n",
" -0.683678 0.509649 1.994496\n",
"\n",
"\n",
" HOMO 7.1 -0.313192 = -8.5224eV\n",
" LUMO 8.1 0.073525 = 2.0007eV\n",
" LUMO-HOMO 0.386717 = 10.5231eV\n",
"\n",
" Orbitals saved in record 2101.2\n",
"\n",
"\n",
" **********************************************************************************************************************************\n",
" DATASETS * FILE NREC LENGTH (MB) RECORD NAMES\n",
" 1 21 48.26 500 610 700 900 950 970 1000 129 960 1100 \n",
" VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S \n",
" 1400 1410 1420 1200 1210 1080 1700 1600 1650 1300 \n",
" T V ECP H0 H01 AOSYM OPER SMH MOLCAS ERIS \n",
" 1380 \n",
" JKOP \n",
"\n",
" 2 5 0.60 700 1000 520 2100 2101 \n",
" GEOM BASIS MCVARS RHF RHF \n",
"\n",
" PROGRAMS * TOTAL RHF-SCF CCSD(T) RHF-SCF RHF-SCF INT\n",
" CPU TIMES * 2.90 0.07 2.06 0.07 0.10 0.52\n",
" REAL TIME * 3.23 SEC\n",
" DISK USED * 71.91 MB\n",
" **********************************************************************************************************************************\n",
" SETTING ERHF(2) = -294.72379152 AU \n",
"\n",
"\n",
" PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992\n",
"\n",
"\n",
" Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-14\n",
"\n",
" CCSD(T) terms to be evaluated (factor= 1.000)\n",
"\n",
"\n",
" Number of core orbitals: 5 ( 3 1 1 0 )\n",
" Number of closed-shell orbitals: 9 ( 4 2 2 1 )\n",
" Number of external orbitals: 79 ( 31 19 19 10 )\n",
"\n",
" Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1)\n",
" ? Warning\n",
" ? RHF not converged\n",
" ? The problem occurs in check_dump_status\n",
"\n",
" Number of N-1 electron functions: 9\n",
" Number of N-2 electron functions: 45\n",
" Number of singly external CSFs: 210\n",
" Number of doubly external CSFs: 64539\n",
" Total number of CSFs: 64750\n",
"\n",
" Length of J-op integral file: 0.00 MB\n",
" Length of K-op integral file: 0.21 MB\n",
" Length of 3-ext integral record: 0.00 MB\n",
"\n",
" Memory could be reduced to 1.67 Mwords without degradation in triples\n",
"\n",
" Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.37 MW\n",
"\n",
" Reference energy: -294.72379152\n",
"\n",
" MP2 singlet pair energy: -0.40537374\n",
" MP2 triplet pair energy: -0.41350891\n",
" MP2 correlation energy: -0.81888265\n",
" MP2 total energy: -295.54267417\n",
"\n",
" SCS-MP2 correlation energy: -0.74374292 (PS= 1.200000 PT= 0.333333)\n",
" SCS-MP2 total energy: -295.46753444\n",
"\n",
" ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT\n",
" 1 1.12664837 -0.75858986 -295.48238138 0.06029279 0.10723116 0.12D-01 0.86D-02 1 1 0.08 0.05\n",
" 2 1.14230279 -0.74733506 -295.47112658 0.01125480 -0.03036027 0.11D-02 0.57D-03 2 2 0.13 0.05\n",
" 3 1.15338045 -0.74885630 -295.47264782 -0.00152124 -0.00275474 0.73D-03 0.81D-04 3 3 0.17 0.05\n",
" 4 1.16292884 -0.74895818 -295.47274971 -0.00010189 -0.00255519 0.19D-03 0.31D-04 4 4 0.22 0.05\n",
" 5 1.17312351 -0.74933630 -295.47312782 -0.00037811 -0.00147929 0.45D-04 0.76D-05 5 5 0.27 0.05\n",
" 6 1.17815529 -0.74934217 -295.47313370 -0.00000587 -0.00039759 0.55D-05 0.22D-05 6 6 0.32 0.05\n",
" 7 1.17989160 -0.74934247 -295.47313400 -0.00000030 -0.00010701 0.11D-05 0.39D-06 6 1 0.37 0.05\n",
" 8 1.18048069 -0.74935149 -295.47314301 -0.00000901 -0.00007766 0.12D-06 0.64D-07 6 2 0.42 0.05\n",
" 9 1.18042466 -0.74935895 -295.47315048 -0.00000747 0.00003244 0.19D-07 0.82D-08 6 4 0.47 0.05\n",
" 10 1.18048707 -0.74935835 -295.47314987 0.00000060 -0.00001440 0.55D-08 0.13D-08 6 3 0.52 0.05\n",
" 11 1.18048244 -0.74936064 -295.47315216 -0.00000229 0.00000477 0.70D-09 0.27D-09 6 1 0.57 0.05\n",
" 12 1.18048426 -0.74936030 -295.47315182 0.00000034 -0.00000146 0.27D-09 0.31D-10 6 5 0.62 0.05\n",
" 13 1.18048136 -0.74936082 -295.47315234 -0.00000052 0.00000067 0.13D-10 0.60D-11 6 6 0.67 0.05\n",
" 14 1.18047983 -0.74936089 -295.47315241 -0.00000007 0.00000025 0.42D-11 0.80D-12 6 2 0.72 0.05\n",
" 15 1.18047948 -0.74936093 -295.47315245 -0.00000004 0.00000001 0.29D-12 0.22D-12 6 4 0.77 0.05\n",
" 16 1.18047933 -0.74936095 -295.47315247 -0.00000002 0.00000001 0.81D-13 0.36D-13 6 5 0.82 0.05\n",
" 17 1.18047928 -0.74936095 -295.47315247 0.00000000 -0.00000000 0.22D-13 0.60D-14 6 3 0.86 0.05\n",
" 18 1.18047921 -0.74936095 -295.47315247 -0.00000000 0.00000000 0.69D-14 0.10D-14 6 1 0.91 0.05\n",
" 19 1.18047917 -0.74936095 -295.47315247 -0.00000000 0.00000000 0.19D-14 0.26D-15 6 2 0.96 0.05\n",
" 20 1.18047914 -0.74936095 -295.47315247 0.00000000 0.00000000 0.34D-15 0.64D-16 6 6 1.01 0.05\n",
" 21 1.18047912 -0.74936095 -295.47315247 -0.00000000 0.00000000 0.37D-16 0.12D-16 6 4 1.06 0.05\n",
" 22 1.18047912 -0.74936095 -295.47315247 0.00000000 0.00000000 0.60D-17 0.36D-17 6 3 1.11 0.05\n",
" 23 1.18047912 -0.74936095 -295.47315247 -0.00000000 0.00000000 0.15D-17 0.58D-18 6 5 1.16 0.05\n",
" 24 1.18047912 -0.74936095 -295.47315247 0.00000000 0.00000000 0.19D-18 0.11D-18 6 6 1.21 0.05\n",
" 25 1.18047912 -0.74936095 -295.47315247 0.00000000 0.00000000 0.43D-19 0.15D-19 6 1 1.26 0.05\n",
" 26 1.18047912 -0.74936095 -295.47315247 0.00000000 -0.00000000 0.49D-20 0.13D-20 6 2 1.31 0.05\n",
" 27 1.18047912 -0.74936095 -295.47315247 0.00000000 -0.00000000 0.61D-21 0.19D-21 6 4 1.36 0.05\n",
" 28 1.18047912 -0.74936095 -295.47315247 0.00000000 -0.00000000 0.99D-22 0.32D-22 6 1 1.41 0.05\n",
" 29 1.18047912 -0.74936095 -295.47315247 0.00000000 -0.00000000 0.17D-22 0.35D-23 6 5 1.46 0.05\n",
" 30 1.18047912 -0.74936095 -295.47315247 0.00000000 -0.00000000 0.70D-24 0.42D-24 6 3 1.50 0.05\n",
" 31 1.18047912 -0.74936095 -295.47315247 0.00000000 -0.00000000 0.11D-24 0.86D-25 6 6 1.55 0.05\n",
" 32 1.18047912 -0.74936095 -295.47315247 0.00000000 -0.00000000 0.31D-25 0.20D-25 6 2 1.60 0.05\n",
"\n",
" Norm of t1 vector: 0.20318985 S-energy: 0.00000007 T1 diagnostic: 0.03386497\n",
" D1 diagnostic: 0.09564565\n",
" D2 diagnostic: 0.17266661 (internal)\n",
"\n",
" Singles amplitudes (print threshold = 0.500E-01):\n",
"\n",
" I SYM. A A T(IA)\n",
"\n",
" 4 1 1 0.06215122\n",
" 6 2 1 -0.05316214\n",
" 8 3 1 -0.05316214\n",
"\n",
" Total CPU time for triples: 0.41 sec\n",
"\n",
"\n",
" RESULTS\n",
" =======\n",
"\n",
" Reference energy -294.723791523346\n",
" CCSD singlet pair energy -0.399767923066\n",
" CCSD triplet pair energy -0.349593101262\n",
" CCSD correlation energy -0.749360949530\n",
"\n",
" Triples (T) contribution -0.029672023412\n",
" Total correlation energy -0.779032972942\n",
"\n",
" CCSD total energy -295.473152472876\n",
" CCSD[T] energy -295.507420571176\n",
" CCSD-T energy -295.502029594877\n",
" !CCSD(T) total energy -295.502824496288\n",
"\n",
" Timing summary (sec):\n",
"\n",
" STEP CPU(USER) SYS CPU(TOT) WALL\n",
" Transformation 0.02 0.01 0.03 0.03\n",
" CCSD iterations 1.60 0.14 1.74 1.73\n",
" Triples 0.41 0.01 0.42 0.43\n",
"\n",
" Program statistics:\n",
"\n",
" Available memory in ccsd: 31999669\n",
" Min. memory needed in ccsd: 202880\n",
" Max. memory used in ccsd: 254737\n",
" Max. memory used in cckext: 284282 (32 integral passes)\n",
"\n",
"\n",
"\n",
" **********************************************************************************************************************************\n",
" DATASETS * FILE NREC LENGTH (MB) RECORD NAMES\n",
" 1 21 48.26 500 610 700 900 950 970 1000 129 960 1100 \n",
" VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S \n",
" 1400 1410 1420 1200 1210 1080 1700 1600 1650 1300 \n",
" T V ECP H0 H01 AOSYM OPER SMH MOLCAS ERIS \n",
" 1380 \n",
" JKOP \n",
"\n",
" 2 5 0.60 700 1000 520 2100 2101 \n",
" GEOM BASIS MCVARS RHF RHF \n",
"\n",
" PROGRAMS * TOTAL CCSD(T) RHF-SCF CCSD(T) RHF-SCF RHF-SCF INT\n",
" CPU TIMES * 4.95 2.05 0.07 2.06 0.07 0.10 0.52\n",
" REAL TIME * 5.45 SEC\n",
" DISK USED * 71.91 MB\n",
" **********************************************************************************************************************************\n",
" SETTING ECCSD(2) = -295.47315247 AU \n",
" SETTING ECCSDT(2) = -295.50282450 AU \n",
"\n",
" DO I = 3.00000000 \n",
"\n",
"\n",
" Program * Restricted Hartree-Fock\n",
"\n",
" Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL \n",
"\n",
" Initial occupancy: 7 3 3 1\n",
"\n",
" NELEC= 28 SYM=1 MS2= 0 THRE=1.0D-12 THRD=1.0D-06 THRG=1.0D-06 HFMA2=F DIIS_START=2 DIIS_MAX=10 DIIS_INCORE=F\n",
"\n",
" Level shifts: 0.00 (CLOSED) 0.00 (OPEN) 0.30 (GAP_MIN)\n",
"\n",
" ITER ETOT DE GRAD DDIFF DIIS NEXP TIME(IT) TIME(TOT) DIAG\n",
" 1 -294.65047287 -294.65047287 0.00D+00 0.22D+00 0 0 0.01 0.01 start\n",
" 2 -294.63466052 0.01581235 0.16D-01 0.77D-01 1 0 0.00 0.01 diag\n",
" 3 -294.71648588 -0.08182536 0.29D-01 0.14D-01 2 0 0.01 0.02 diag\n",
" 4 -294.72039867 -0.00391278 0.48D-02 0.37D-02 3 0 0.00 0.02 diag\n",
" 5 -294.72238993 -0.00199126 0.25D-02 0.32D-02 4 0 0.01 0.03 diag\n",
" 6 -294.72364682 -0.00125689 0.11D-02 0.56D-02 5 0 0.00 0.03 diag\n",
" 7 -294.72378601 -0.00013919 0.28D-03 0.26D-02 6 0 0.01 0.04 diag\n",
" 8 -294.72379115 -0.00000514 0.64D-04 0.26D-03 7 0 0.00 0.04 fixocc\n",
" 9 -294.72379151 -0.00000036 0.19D-04 0.71D-04 8 0 0.01 0.05 diag\n",
" 10 -294.72379152 -0.00000001 0.35D-05 0.25D-04 9 0 0.00 0.05 diag/orth\n",
" 11 -294.72379152 -0.00000000 0.12D-05 0.29D-05 0 0 0.01 0.06 diag\n",
"\n",
" ?No convergence in rhfpr\n",
"\n",
" Final occupancy: 7 3 3 1\n",
"\n",
" !RHF STATE 1.1 Energy -294.723791522899\n",
" RHF One-electron energy -659.513892593735\n",
" RHF Two-electron energy 279.290101070836\n",
" RHF Kinetic energy 231.327876259279\n",
" RHF Nuclear energy 85.500000000000\n",
" RHF Virial quotient -1.274052208012\n",
"\n",
" !RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.10656896\n",
" Dipole moment /Debye 0.00000000 0.00000000 -0.27087127\n",
"\n",
" Orbital energies:\n",
"\n",
" 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1\n",
" -26.399418 -5.512003 -3.806743 -1.704421 -0.910612 -0.683670 -0.313193 0.073523 0.113448\n",
"\n",
" 1.2 2.2 3.2 4.2 5.2\n",
" -3.657626 -1.033280 -0.535623 0.081447 0.292538\n",
"\n",
" 1.3 2.3 3.3 4.3 5.3\n",
" -3.657626 -1.033280 -0.535623 0.081447 0.292538\n",
"\n",
" 1.4 2.4 3.4\n",
" -0.683670 0.509653 1.994503\n",
"\n",
"\n",
" HOMO 7.1 -0.313193 = -8.5224eV\n",
" LUMO 8.1 0.073523 = 2.0007eV\n",
" LUMO-HOMO 0.386716 = 10.5231eV\n",
"\n",
" Orbitals saved in record 2101.2\n",
"\n",
"\n",
" **********************************************************************************************************************************\n",
" DATASETS * FILE NREC LENGTH (MB) RECORD NAMES\n",
" 1 21 48.26 500 610 700 900 950 970 1000 129 960 1100 \n",
" VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S \n",
" 1400 1410 1420 1200 1210 1080 1700 1600 1650 1300 \n",
" T V ECP H0 H01 AOSYM OPER SMH MOLCAS ERIS \n",
" 1380 \n",
" JKOP \n",
"\n",
" 2 5 0.60 700 1000 520 2100 2101 \n",
" GEOM BASIS MCVARS RHF RHF \n",
"\n",
" PROGRAMS * TOTAL RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF RHF-SCF INT\n",
" CPU TIMES * 5.01 0.06 2.05 0.07 2.06 0.07 0.10 0.52\n",
" REAL TIME * 5.52 SEC\n",
" DISK USED * 71.91 MB\n",
" **********************************************************************************************************************************\n",
" SETTING ERHF(3) = -294.72379152 AU \n",
"\n",
"\n",
" PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992\n",
"\n",
"\n",
" Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-14\n",
"\n",
" CCSD(T) terms to be evaluated (factor= 1.000)\n",
"\n",
"\n",
" Number of core orbitals: 5 ( 3 1 1 0 )\n",
" Number of closed-shell orbitals: 9 ( 4 2 2 1 )\n",
" Number of external orbitals: 79 ( 31 19 19 10 )\n",
"\n",
" Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1)\n",
" ? Warning\n",
" ? RHF not converged\n",
" ? The problem occurs in check_dump_status\n",
"\n",
" Number of N-1 electron functions: 9\n",
" Number of N-2 electron functions: 45\n",
" Number of singly external CSFs: 210\n",
" Number of doubly external CSFs: 64539\n",
" Total number of CSFs: 64750\n",
"\n",
" Length of J-op integral file: 0.00 MB\n",
" Length of K-op integral file: 0.21 MB\n",
" Length of 3-ext integral record: 0.00 MB\n",
"\n",
" Memory could be reduced to 1.67 Mwords without degradation in triples\n",
"\n",
" Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.37 MW\n",
"\n",
" Reference energy: -294.72379152\n",
"\n",
" MP2 singlet pair energy: -0.40537500\n",
" MP2 triplet pair energy: -0.41351132\n",
" MP2 correlation energy: -0.81888632\n",
" MP2 total energy: -295.54267785\n",
"\n",
" SCS-MP2 correlation energy: -0.74374594 (PS= 1.200000 PT= 0.333333)\n",
" SCS-MP2 total energy: -295.46753746\n",
"\n",
" ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT\n",
" 1 1.12664699 -0.75859148 -295.48238301 0.06029484 0.10723394 0.12D-01 0.86D-02 1 1 0.08 0.05\n",
" 2 1.14230038 -0.74733575 -295.47112727 0.01125574 -0.03036062 0.11D-02 0.57D-03 2 2 0.13 0.05\n",
" 3 1.15337541 -0.74885650 -295.47264802 -0.00152075 -0.00275415 0.73D-03 0.81D-04 3 3 0.18 0.05\n",
" 4 1.16292086 -0.74895808 -295.47274960 -0.00010158 -0.00255477 0.19D-03 0.31D-04 4 4 0.22 0.05\n",
" 5 1.17311115 -0.74933600 -295.47312752 -0.00037792 -0.00147882 0.45D-04 0.76D-05 5 5 0.27 0.05\n",
" 6 1.17814136 -0.74934186 -295.47313339 -0.00000587 -0.00039750 0.55D-05 0.22D-05 6 6 0.32 0.05\n",
" 7 1.17987747 -0.74934215 -295.47313368 -0.00000029 -0.00010701 0.11D-05 0.39D-06 6 1 0.37 0.05\n",
" 8 1.18046654 -0.74935117 -295.47314269 -0.00000901 -0.00007766 0.12D-06 0.64D-07 6 2 0.42 0.05\n",
" 9 1.18041053 -0.74935863 -295.47315016 -0.00000747 0.00003244 0.19D-07 0.82D-08 6 4 0.47 0.05\n",
" 10 1.18047293 -0.74935803 -295.47314955 0.00000060 -0.00001440 0.55D-08 0.13D-08 6 3 0.52 0.05\n",
" 11 1.18046829 -0.74936032 -295.47315184 -0.00000229 0.00000477 0.70D-09 0.27D-09 6 1 0.57 0.05\n",
" 12 1.18047012 -0.74935998 -295.47315150 0.00000034 -0.00000146 0.27D-09 0.31D-10 6 5 0.62 0.05\n",
" 13 1.18046721 -0.74936050 -295.47315202 -0.00000052 0.00000067 0.13D-10 0.60D-11 6 6 0.67 0.05\n",
" 14 1.18046568 -0.74936057 -295.47315210 -0.00000007 0.00000025 0.42D-11 0.80D-12 6 2 0.72 0.05\n",
" 15 1.18046533 -0.74936061 -295.47315213 -0.00000004 0.00000001 0.29D-12 0.22D-12 6 4 0.77 0.05\n",
" 16 1.18046519 -0.74936063 -295.47315215 -0.00000002 0.00000001 0.81D-13 0.36D-13 6 5 0.81 0.05\n",
" 17 1.18046514 -0.74936063 -295.47315215 0.00000000 -0.00000000 0.22D-13 0.60D-14 6 3 0.86 0.05\n",
" 18 1.18046507 -0.74936063 -295.47315215 -0.00000000 0.00000000 0.69D-14 0.10D-14 6 1 0.91 0.05\n",
" 19 1.18046503 -0.74936063 -295.47315215 -0.00000000 0.00000000 0.19D-14 0.26D-15 6 2 0.96 0.05\n",
" 20 1.18046500 -0.74936063 -295.47315215 0.00000000 0.00000000 0.34D-15 0.64D-16 6 6 1.01 0.05\n",
" 21 1.18046498 -0.74936063 -295.47315215 -0.00000000 0.00000000 0.37D-16 0.12D-16 6 4 1.06 0.05\n",
" 22 1.18046498 -0.74936063 -295.47315215 0.00000000 0.00000000 0.60D-17 0.36D-17 6 3 1.11 0.05\n",
" 23 1.18046498 -0.74936063 -295.47315215 -0.00000000 0.00000000 0.15D-17 0.58D-18 6 5 1.16 0.05\n",
" 24 1.18046498 -0.74936063 -295.47315215 0.00000000 0.00000000 0.19D-18 0.11D-18 6 6 1.21 0.05\n",
" 25 1.18046498 -0.74936063 -295.47315215 0.00000000 0.00000000 0.43D-19 0.15D-19 6 1 1.26 0.05\n",
" 26 1.18046498 -0.74936063 -295.47315215 0.00000000 -0.00000000 0.49D-20 0.13D-20 6 2 1.31 0.05\n",
" 27 1.18046498 -0.74936063 -295.47315215 0.00000000 -0.00000000 0.61D-21 0.19D-21 6 4 1.36 0.05\n",
" 28 1.18046498 -0.74936063 -295.47315215 0.00000000 -0.00000000 0.99D-22 0.32D-22 6 1 1.41 0.05\n",
" 29 1.18046498 -0.74936063 -295.47315215 0.00000000 -0.00000000 0.17D-22 0.35D-23 6 5 1.46 0.05\n",
" 30 1.18046498 -0.74936063 -295.47315215 0.00000000 -0.00000000 0.70D-24 0.41D-24 6 3 1.51 0.05\n",
" 31 1.18046498 -0.74936063 -295.47315215 0.00000000 -0.00000000 0.11D-24 0.90D-25 6 6 1.56 0.05\n",
" 32 1.18046498 -0.74936063 -295.47315215 0.00000000 -0.00000000 0.62D-25 0.36D-25 6 2 1.61 0.05\n",
"\n",
" Norm of t1 vector: 0.20315890 S-energy: 0.00000123 T1 diagnostic: 0.03385982\n",
" D1 diagnostic: 0.09562421\n",
" D2 diagnostic: 0.17266535 (internal)\n",
"\n",
" Singles amplitudes (print threshold = 0.500E-01):\n",
"\n",
" I SYM. A A T(IA)\n",
"\n",
" 4 1 1 0.06212722\n",
" 6 2 1 -0.05315692\n",
" 8 3 1 -0.05315692\n",
"\n",
" Total CPU time for triples: 0.41 sec\n",
"\n",
"\n",
" RESULTS\n",
" =======\n",
"\n",
" Reference energy -294.723791522899\n",
" CCSD singlet pair energy -0.399768590573\n",
" CCSD triplet pair energy -0.349593272100\n",
" CCSD correlation energy -0.749360630745\n",
"\n",
" Triples (T) contribution -0.029672321215\n",
" Total correlation energy -0.779032951960\n",
"\n",
" CCSD total energy -295.473152153644\n",
" CCSD[T] energy -295.507420241103\n",
" CCSD-T energy -295.502029653531\n",
" !CCSD(T) total energy -295.502824474859\n",
"\n",
" Timing summary (sec):\n",
"\n",
" STEP CPU(USER) SYS CPU(TOT) WALL\n",
" Transformation 0.02 0.00 0.02 0.03\n",
" CCSD iterations 1.60 0.14 1.74 1.73\n",
" Triples 0.41 0.02 0.43 0.43\n",
"\n",
" Program statistics:\n",
"\n",
" Available memory in ccsd: 31999669\n",
" Min. memory needed in ccsd: 202880\n",
" Max. memory used in ccsd: 254737\n",
" Max. memory used in cckext: 284282 (32 integral passes)\n",
"\n",
"\n",
"\n",
" **********************************************************************************************************************************\n",
" DATASETS * FILE NREC LENGTH (MB) RECORD NAMES\n",
" 1 21 48.26 500 610 700 900 950 970 1000 129 960 1100 \n",
" VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S \n",
" 1400 1410 1420 1200 1210 1080 1700 1600 1650 1300 \n",
" T V ECP H0 H01 AOSYM OPER SMH MOLCAS ERIS \n",
" 1380 \n",
" JKOP \n",
"\n",
" 2 5 0.60 700 1000 520 2100 2101 \n",
" GEOM BASIS MCVARS RHF RHF \n",
"\n",
" PROGRAMS * TOTAL CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF RHF-SCF INT\n",
" CPU TIMES * 7.06 2.05 0.06 2.05 0.07 2.06 0.07 0.10 0.52\n",
" REAL TIME * 7.74 SEC\n",
" DISK USED * 71.91 MB\n",
" **********************************************************************************************************************************\n",
" SETTING ECCSD(3) = -295.47315215 AU \n",
" SETTING ECCSDT(3) = -295.50282447 AU \n",
"\n",
" DO I = 4.00000000 \n",
"\n",
"\n",
" Program * Restricted Hartree-Fock\n",
"\n",
" Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL \n",
"\n",
" Initial occupancy: 7 3 3 1\n",
"\n",
" NELEC= 28 SYM=1 MS2= 0 THRE=1.0D-12 THRD=1.0D-06 THRG=1.0D-06 HFMA2=F DIIS_START=2 DIIS_MAX=10 DIIS_INCORE=F\n",
"\n",
" Level shifts: 0.00 (CLOSED) 0.00 (OPEN) 0.30 (GAP_MIN)\n",
"\n",
" ITER ETOT DE GRAD DDIFF DIIS NEXP TIME(IT) TIME(TOT) DIAG\n",
" 1 -294.65047287 -294.65047287 0.00D+00 0.22D+00 0 0 0.01 0.01 start\n",
" 2 -294.63466052 0.01581235 0.16D-01 0.77D-01 1 0 0.00 0.01 diag\n",
" 3 -294.71648588 -0.08182536 0.29D-01 0.14D-01 2 0 0.01 0.02 diag\n",
" 4 -294.72039867 -0.00391278 0.48D-02 0.37D-02 3 0 0.00 0.02 diag\n",
" 5 -294.72238993 -0.00199126 0.25D-02 0.32D-02 4 0 0.01 0.03 diag\n",
" 6 -294.72364682 -0.00125689 0.11D-02 0.56D-02 5 0 0.00 0.03 diag\n",
" 7 -294.72378601 -0.00013919 0.28D-03 0.26D-02 6 0 0.01 0.04 diag\n",
" 8 -294.72379115 -0.00000514 0.64D-04 0.26D-03 7 0 0.00 0.04 fixocc\n",
" 9 -294.72379151 -0.00000036 0.19D-04 0.71D-04 8 0 0.01 0.05 diag\n",
" 10 -294.72379152 -0.00000001 0.35D-05 0.16D-04 0 0 0.00 0.05 diag/orth\n",
"\n",
" ?No convergence in rhfpr\n",
"\n",
" Final occupancy: 7 3 3 1\n",
"\n",
" !RHF STATE 1.1 Energy -294.723791521274\n",
" RHF One-electron energy -659.513765304201\n",
" RHF Two-electron energy 279.289973782927\n",
" RHF Kinetic energy 231.327894617228\n",
" RHF Nuclear energy 85.500000000000\n",
" RHF Virial quotient -1.274052106898\n",
"\n",
" !RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.10653731\n",
" Dipole moment /Debye 0.00000000 0.00000000 -0.27079082\n",
"\n",
" Orbital energies:\n",
"\n",
" 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1\n",
" -26.399439 -5.512019 -3.806759 -1.704432 -0.910622 -0.683685 -0.313195 0.073526 0.113449\n",
"\n",
" 1.2 2.2 3.2 4.2 5.2\n",
" -3.657640 -1.033291 -0.535635 0.081447 0.292537\n",
"\n",
" 1.3 2.3 3.3 4.3 5.3\n",
" -3.657640 -1.033291 -0.535635 0.081447 0.292537\n",
"\n",
" 1.4 2.4 3.4\n",
" -0.683685 0.509652 1.994496\n",
"\n",
"\n",
" HOMO 7.1 -0.313195 = -8.5225eV\n",
" LUMO 8.1 0.073526 = 2.0008eV\n",
" LUMO-HOMO 0.386721 = 10.5232eV\n",
"\n",
" Orbitals saved in record 2101.2\n",
"\n",
"\n",
" **********************************************************************************************************************************\n",
" DATASETS * FILE NREC LENGTH (MB) RECORD NAMES\n",
" 1 21 48.26 500 610 700 900 950 970 1000 129 960 1100 \n",
" VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S \n",
" 1400 1410 1420 1200 1210 1080 1700 1600 1650 1300 \n",
" T V ECP H0 H01 AOSYM OPER SMH MOLCAS ERIS \n",
" 1380 \n",
" JKOP \n",
"\n",
" 2 5 0.60 700 1000 520 2100 2101 \n",
" GEOM BASIS MCVARS RHF RHF \n",
"\n",
" PROGRAMS * TOTAL RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF RHF-SCF INT\n",
" CPU TIMES * 7.11 0.05 2.05 0.06 2.05 0.07 2.06 0.07 0.10 0.52\n",
" REAL TIME * 7.80 SEC\n",
" DISK USED * 71.91 MB\n",
" **********************************************************************************************************************************\n",
" SETTING ERHF(4) = -294.72379152 AU \n",
"\n",
"\n",
" PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992\n",
"\n",
"\n",
" Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-14\n",
"\n",
" CCSD(T) terms to be evaluated (factor= 1.000)\n",
"\n",
"\n",
" Number of core orbitals: 5 ( 3 1 1 0 )\n",
" Number of closed-shell orbitals: 9 ( 4 2 2 1 )\n",
" Number of external orbitals: 79 ( 31 19 19 10 )\n",
"\n",
" Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1)\n",
" ? Warning\n",
" ? RHF not converged\n",
" ? The problem occurs in check_dump_status\n",
"\n",
" Number of N-1 electron functions: 9\n",
" Number of N-2 electron functions: 45\n",
" Number of singly external CSFs: 210\n",
" Number of doubly external CSFs: 64539\n",
" Total number of CSFs: 64750\n",
"\n",
" Length of J-op integral file: 0.00 MB\n",
" Length of K-op integral file: 0.21 MB\n",
" Length of 3-ext integral record: 0.00 MB\n",
"\n",
" Memory could be reduced to 1.67 Mwords without degradation in triples\n",
"\n",
" Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.37 MW\n",
"\n",
" Reference energy: -294.72379152\n",
"\n",
" MP2 singlet pair energy: -0.40537227\n",
" MP2 triplet pair energy: -0.41350677\n",
" MP2 correlation energy: -0.81887904\n",
" MP2 total energy: -295.54267057\n",
"\n",
" SCS-MP2 correlation energy: -0.74373983 (PS= 1.200000 PT= 0.333333)\n",
" SCS-MP2 total energy: -295.46753135\n",
"\n",
" ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT\n",
" 1 1.12664922 -0.75858926 -295.48238078 0.06028979 0.10722839 0.12D-01 0.86D-02 1 1 0.07 0.05\n",
" 2 1.14230398 -0.74733488 -295.47112640 0.01125438 -0.03036019 0.11D-02 0.57D-03 2 2 0.12 0.05\n",
" 3 1.15338299 -0.74885629 -295.47264781 -0.00152141 -0.00275542 0.73D-03 0.81D-04 3 3 0.17 0.05\n",
" 4 1.16293179 -0.74895820 -295.47274972 -0.00010191 -0.00255542 0.19D-03 0.31D-04 4 4 0.22 0.05\n",
" 5 1.17312618 -0.74933634 -295.47312786 -0.00037814 -0.00147925 0.45D-04 0.76D-05 5 5 0.27 0.05\n",
" 6 1.17815826 -0.74934223 -295.47313375 -0.00000589 -0.00039762 0.55D-05 0.22D-05 6 6 0.32 0.05\n",
" 7 1.17989495 -0.74934253 -295.47313405 -0.00000030 -0.00010705 0.11D-05 0.39D-06 6 1 0.37 0.05\n",
" 8 1.18048422 -0.74935153 -295.47314305 -0.00000901 -0.00007768 0.12D-06 0.64D-07 6 2 0.42 0.05\n",
" 9 1.18042818 -0.74935899 -295.47315052 -0.00000746 0.00003244 0.19D-07 0.82D-08 6 4 0.46 0.05\n",
" 10 1.18049059 -0.74935839 -295.47314991 0.00000061 -0.00001440 0.55D-08 0.13D-08 6 3 0.51 0.05\n",
" 11 1.18048596 -0.74936068 -295.47315220 -0.00000229 0.00000476 0.70D-09 0.27D-09 6 1 0.56 0.05\n",
" 12 1.18048778 -0.74936033 -295.47315186 0.00000034 -0.00000146 0.27D-09 0.31D-10 6 5 0.61 0.05\n",
" 13 1.18048488 -0.74936085 -295.47315238 -0.00000052 0.00000067 0.13D-10 0.60D-11 6 6 0.66 0.05\n",
" 14 1.18048335 -0.74936093 -295.47315245 -0.00000007 0.00000025 0.42D-11 0.80D-12 6 2 0.71 0.05\n",
" 15 1.18048300 -0.74936097 -295.47315249 -0.00000004 0.00000001 0.29D-12 0.22D-12 6 4 0.76 0.05\n",
" 16 1.18048286 -0.74936099 -295.47315251 -0.00000002 0.00000001 0.81D-13 0.36D-13 6 5 0.81 0.05\n",
" 17 1.18048280 -0.74936099 -295.47315251 0.00000000 -0.00000000 0.22D-13 0.60D-14 6 3 0.86 0.05\n",
" 18 1.18048274 -0.74936099 -295.47315251 -0.00000000 0.00000000 0.69D-14 0.10D-14 6 1 0.91 0.05\n",
" 19 1.18048269 -0.74936099 -295.47315251 -0.00000000 0.00000000 0.19D-14 0.26D-15 6 2 0.96 0.05\n",
" 20 1.18048266 -0.74936099 -295.47315251 0.00000000 0.00000000 0.34D-15 0.64D-16 6 6 1.01 0.05\n",
" 21 1.18048265 -0.74936099 -295.47315251 -0.00000000 0.00000000 0.37D-16 0.12D-16 6 4 1.06 0.05\n",
" 22 1.18048265 -0.74936099 -295.47315251 0.00000000 0.00000000 0.60D-17 0.36D-17 6 3 1.11 0.05\n",
" 23 1.18048264 -0.74936099 -295.47315251 -0.00000000 0.00000000 0.15D-17 0.58D-18 6 5 1.15 0.05\n",
" 24 1.18048264 -0.74936099 -295.47315251 0.00000000 0.00000000 0.19D-18 0.11D-18 6 6 1.20 0.05\n",
" 25 1.18048264 -0.74936099 -295.47315251 0.00000000 0.00000000 0.43D-19 0.15D-19 6 1 1.25 0.05\n",
" 26 1.18048264 -0.74936099 -295.47315251 0.00000000 -0.00000000 0.49D-20 0.13D-20 6 2 1.30 0.05\n",
" 27 1.18048264 -0.74936099 -295.47315251 0.00000000 -0.00000000 0.61D-21 0.19D-21 6 4 1.35 0.05\n",
" 28 1.18048264 -0.74936099 -295.47315251 0.00000000 -0.00000000 0.99D-22 0.32D-22 6 1 1.40 0.05\n",
" 29 1.18048264 -0.74936099 -295.47315251 0.00000000 -0.00000000 0.17D-22 0.35D-23 6 5 1.45 0.05\n",
" 30 1.18048264 -0.74936099 -295.47315251 0.00000000 -0.00000000 0.73D-24 0.42D-24 6 3 1.50 0.05\n",
" 31 1.18048264 -0.74936099 -295.47315251 0.00000000 -0.00000000 0.11D-24 0.86D-25 6 6 1.55 0.05\n",
" 32 1.18048264 -0.74936099 -295.47315251 0.00000000 -0.00000000 0.38D-25 0.26D-25 6 2 1.60 0.05\n",
"\n",
" Norm of t1 vector: 0.20319724 S-energy: -0.00000069 T1 diagnostic: 0.03386621\n",
" D1 diagnostic: 0.09566146\n",
" D2 diagnostic: 0.17266681 (internal)\n",
"\n",
" Singles amplitudes (print threshold = 0.500E-01):\n",
"\n",
" I SYM. A A T(IA)\n",
"\n",
" 4 1 1 0.06213635\n",
" 6 2 1 -0.05315788\n",
" 8 3 1 -0.05315788\n",
"\n",
" Total CPU time for triples: 0.42 sec\n",
"\n",
"\n",
" RESULTS\n",
" =======\n",
"\n",
" Reference energy -294.723791521274\n",
" CCSD singlet pair energy -0.399767402474\n",
" CCSD triplet pair energy -0.349592897166\n",
" CCSD correlation energy -0.749360987451\n",
"\n",
" Triples (T) contribution -0.029671876713\n",
" Total correlation energy -0.779032864164\n",
"\n",
" CCSD total energy -295.473152508725\n",
" CCSD[T] energy -295.507420551560\n",
" CCSD-T energy -295.502029406202\n",
" !CCSD(T) total energy -295.502824385438\n",
"\n",
" Timing summary (sec):\n",
"\n",
" STEP CPU(USER) SYS CPU(TOT) WALL\n",
" Transformation 0.02 0.01 0.03 0.03\n",
" CCSD iterations 1.59 0.14 1.73 1.73\n",
" Triples 0.42 0.01 0.43 0.43\n",
"\n",
" Program statistics:\n",
"\n",
" Available memory in ccsd: 31999669\n",
" Min. memory needed in ccsd: 202880\n",
" Max. memory used in ccsd: 254737\n",
" Max. memory used in cckext: 284282 (32 integral passes)\n",
"\n",
"\n",
"\n",
" **********************************************************************************************************************************\n",
" DATASETS * FILE NREC LENGTH (MB) RECORD NAMES\n",
" 1 21 48.26 500 610 700 900 950 970 1000 129 960 1100 \n",
" VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S \n",
" 1400 1410 1420 1200 1210 1080 1700 1600 1650 1300 \n",
" T V ECP H0 H01 AOSYM OPER SMH MOLCAS ERIS \n",
" 1380 \n",
" JKOP \n",
"\n",
" 2 5 0.60 700 1000 520 2100 2101 \n",
" GEOM BASIS MCVARS RHF RHF \n",
"\n",
" PROGRAMS * TOTAL CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF RHF-SCF INT\n",
" CPU TIMES * 9.16 2.05 0.05 2.05 0.06 2.05 0.07 2.06 0.07 0.10 0.52\n",
" REAL TIME * 10.02 SEC\n",
" DISK USED * 71.91 MB\n",
" **********************************************************************************************************************************\n",
" SETTING ECCSD(4) = -295.47315251 AU \n",
" SETTING ECCSDT(4) = -295.50282439 AU \n",
"\n",
" DO I = 5.00000000 \n",
"\n",
"\n",
" Program * Restricted Hartree-Fock\n",
"\n",
" Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL \n",
"\n",
" Initial occupancy: 7 3 3 1\n",
"\n",
" NELEC= 28 SYM=1 MS2= 0 THRE=1.0D-12 THRD=1.0D-06 THRG=1.0D-06 HFMA2=F DIIS_START=2 DIIS_MAX=10 DIIS_INCORE=F\n",
"\n",
" Level shifts: 0.00 (CLOSED) 0.00 (OPEN) 0.30 (GAP_MIN)\n",
"\n",
" ITER ETOT DE GRAD DDIFF DIIS NEXP TIME(IT) TIME(TOT) DIAG\n",
" 1 -294.65047287 -294.65047287 0.00D+00 0.22D+00 0 0 0.00 0.00 start\n",
" 2 -294.63466052 0.01581235 0.16D-01 0.77D-01 1 0 0.01 0.01 diag\n",
" 3 -294.71648588 -0.08182536 0.29D-01 0.14D-01 2 0 0.00 0.01 diag\n",
" 4 -294.72039867 -0.00391278 0.48D-02 0.37D-02 3 0 0.01 0.02 diag\n",
" 5 -294.72238993 -0.00199126 0.25D-02 0.32D-02 4 0 0.00 0.02 diag\n",
" 6 -294.72364682 -0.00125689 0.11D-02 0.56D-02 5 0 0.01 0.03 diag\n",
" 7 -294.72378601 -0.00013919 0.28D-03 0.26D-02 6 0 0.00 0.03 diag\n",
" 8 -294.72379115 -0.00000514 0.64D-04 0.26D-03 7 0 0.01 0.04 fixocc\n",
" 9 -294.72379139 -0.00000023 0.19D-04 0.41D-04 0 0 0.00 0.04 diag\n",
"\n",
" ?No convergence in rhfpr\n",
"\n",
" Final occupancy: 7 3 3 1\n",
"\n",
" !RHF STATE 1.1 Energy -294.723791385963\n",
" RHF One-electron energy -659.515535718871\n",
" RHF Two-electron energy 279.291744332908\n",
" RHF Kinetic energy 231.326909875497\n",
" RHF Nuclear energy 85.500000000000\n",
" RHF Virial quotient -1.274057529859\n",
"\n",
" !RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.10788604\n",
" Dipole moment /Debye 0.00000000 0.00000000 -0.27421896\n",
"\n",
" Orbital energies:\n",
"\n",
" 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1\n",
" -26.399361 -5.511873 -3.806620 -1.704334 -0.910602 -0.683569 -0.313222 0.073490 0.113471\n",
"\n",
" 1.2 2.2 3.2 4.2 5.2\n",
" -3.657497 -1.033130 -0.535444 0.081472 0.292587\n",
"\n",
" 1.3 2.3 3.3 4.3 5.3\n",
" -3.657497 -1.033130 -0.535444 0.081472 0.292587\n",
"\n",
" 1.4 2.4 3.4\n",
" -0.683569 0.509690 1.994589\n",
"\n",
"\n",
" HOMO 7.1 -0.313222 = -8.5232eV\n",
" LUMO 8.1 0.073490 = 1.9998eV\n",
" LUMO-HOMO 0.386712 = 10.5230eV\n",
"\n",
" Orbitals saved in record 2101.2\n",
"\n",
"\n",
" **********************************************************************************************************************************\n",
" DATASETS * FILE NREC LENGTH (MB) RECORD NAMES\n",
" 1 21 48.26 500 610 700 900 950 970 1000 129 960 1100 \n",
" VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S \n",
" 1400 1410 1420 1200 1210 1080 1700 1600 1650 1300 \n",
" T V ECP H0 H01 AOSYM OPER SMH MOLCAS ERIS \n",
" 1380 \n",
" JKOP \n",
"\n",
" 2 5 0.60 700 1000 520 2100 2101 \n",
" GEOM BASIS MCVARS RHF RHF \n",
"\n",
" PROGRAMS * TOTAL RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF RHF-SCF\n",
" CPU TIMES * 9.21 0.05 2.05 0.05 2.05 0.06 2.05 0.07 2.06 0.07 0.10\n",
" REAL TIME * 10.08 SEC\n",
" DISK USED * 71.91 MB\n",
" **********************************************************************************************************************************\n",
" SETTING ERHF(5) = -294.72379139 AU \n",
"\n",
"\n",
" PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992\n",
"\n",
"\n",
" Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-14\n",
"\n",
" CCSD(T) terms to be evaluated (factor= 1.000)\n",
"\n",
"\n",
" Number of core orbitals: 5 ( 3 1 1 0 )\n",
" Number of closed-shell orbitals: 9 ( 4 2 2 1 )\n",
" Number of external orbitals: 79 ( 31 19 19 10 )\n",
"\n",
" Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1)\n",
" ? Warning\n",
" ? RHF not converged\n",
" ? The problem occurs in check_dump_status\n",
"\n",
" Number of N-1 electron functions: 9\n",
" Number of N-2 electron functions: 45\n",
" Number of singly external CSFs: 210\n",
" Number of doubly external CSFs: 64539\n",
" Total number of CSFs: 64750\n",
"\n",
" Length of J-op integral file: 0.00 MB\n",
" Length of K-op integral file: 0.21 MB\n",
" Length of 3-ext integral record: 0.00 MB\n",
"\n",
" Memory could be reduced to 1.67 Mwords without degradation in triples\n",
"\n",
" Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.37 MW\n",
"\n",
" Reference energy: -294.72379139\n",
"\n",
" MP2 singlet pair energy: -0.40540603\n",
" MP2 triplet pair energy: -0.41356824\n",
" MP2 correlation energy: -0.81897428\n",
" MP2 total energy: -295.54276566\n",
"\n",
" SCS-MP2 correlation energy: -0.74381859 (PS= 1.200000 PT= 0.333333)\n",
" SCS-MP2 total energy: -295.46760998\n",
"\n",
" ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT\n",
" 1 1.12661931 -0.75862788 -295.48241927 0.06034639 0.10730312 0.12D-01 0.86D-02 1 1 0.07 0.05\n",
" 2 1.14225249 -0.74735018 -295.47114157 0.01127770 -0.03036986 0.10D-02 0.57D-03 2 2 0.12 0.05\n",
" 3 1.15326930 -0.74886006 -295.47265144 -0.00150988 -0.00274002 0.72D-03 0.81D-04 3 3 0.17 0.05\n",
" 4 1.16275474 -0.74895557 -295.47274695 -0.00009551 -0.00254575 0.19D-03 0.31D-04 4 4 0.22 0.05\n",
" 5 1.17285693 -0.74932954 -295.47312092 -0.00037397 -0.00146930 0.45D-04 0.76D-05 5 5 0.27 0.05\n",
" 6 1.17785519 -0.74933529 -295.47312668 -0.00000575 -0.00039555 0.55D-05 0.22D-05 6 6 0.32 0.05\n",
" 7 1.17958621 -0.74933538 -295.47312676 -0.00000009 -0.00010677 0.11D-05 0.39D-06 6 1 0.37 0.05\n",
" 8 1.18017432 -0.74934433 -295.47313572 -0.00000895 -0.00007767 0.12D-06 0.64D-07 6 2 0.42 0.05\n",
" 9 1.18011873 -0.74935181 -295.47314319 -0.00000748 0.00003240 0.19D-07 0.82D-08 6 4 0.46 0.05\n",
" 10 1.18018089 -0.74935121 -295.47314260 0.00000060 -0.00001438 0.55D-08 0.13D-08 6 3 0.51 0.05\n",
" 11 1.18017621 -0.74935350 -295.47314489 -0.00000229 0.00000477 0.70D-09 0.27D-09 6 1 0.56 0.05\n",
" 12 1.18017803 -0.74935316 -295.47314454 0.00000035 -0.00000147 0.27D-09 0.31D-10 6 5 0.61 0.05\n",
" 13 1.18017513 -0.74935368 -295.47314507 -0.00000052 0.00000067 0.13D-10 0.60D-11 6 6 0.66 0.05\n",
" 14 1.18017361 -0.74935375 -295.47314514 -0.00000007 0.00000025 0.42D-11 0.80D-12 6 2 0.71 0.05\n",
" 15 1.18017327 -0.74935379 -295.47314518 -0.00000004 0.00000001 0.29D-12 0.22D-12 6 4 0.76 0.05\n",
" 16 1.18017313 -0.74935381 -295.47314520 -0.00000002 0.00000001 0.80D-13 0.36D-13 6 5 0.81 0.05\n",
" 17 1.18017308 -0.74935381 -295.47314520 0.00000000 -0.00000000 0.22D-13 0.60D-14 6 3 0.86 0.05\n",
" 18 1.18017301 -0.74935381 -295.47314520 -0.00000000 0.00000000 0.69D-14 0.10D-14 6 1 0.91 0.05\n",
" 19 1.18017297 -0.74935381 -295.47314520 -0.00000000 0.00000000 0.19D-14 0.26D-15 6 2 0.96 0.05\n",
" 20 1.18017294 -0.74935381 -295.47314520 0.00000000 0.00000000 0.34D-15 0.64D-16 6 6 1.01 0.05\n",
" 21 1.18017292 -0.74935381 -295.47314520 -0.00000000 0.00000000 0.37D-16 0.12D-16 6 4 1.06 0.05\n",
" 22 1.18017292 -0.74935381 -295.47314520 0.00000000 0.00000000 0.60D-17 0.36D-17 6 3 1.11 0.05\n",
" 23 1.18017292 -0.74935381 -295.47314520 -0.00000000 0.00000000 0.22D-17 0.95D-18 6 4 1.16 0.05\n",
" 24 1.18017292 -0.74935381 -295.47314520 0.00000000 0.00000000 0.85D-19 0.44D-19 6 5 1.20 0.05\n",
" 25 1.18017292 -0.74935381 -295.47314520 -0.00000000 0.00000000 0.14D-19 0.55D-20 6 1 1.25 0.05\n",
" 26 1.18017292 -0.74935381 -295.47314520 0.00000000 -0.00000000 0.31D-20 0.97D-21 6 2 1.30 0.05\n",
" 27 1.18017292 -0.74935381 -295.47314520 0.00000000 0.00000000 0.33D-21 0.24D-21 6 4 1.35 0.05\n",
" 28 1.18017292 -0.74935381 -295.47314520 0.00000000 -0.00000000 0.52D-22 0.97D-23 6 6 1.40 0.05\n",
" 29 1.18017292 -0.74935381 -295.47314520 0.00000000 -0.00000000 0.10D-22 0.26D-23 6 3 1.45 0.05\n",
" 30 1.18017292 -0.74935381 -295.47314520 0.00000000 -0.00000000 0.42D-24 0.42D-24 6 5 1.50 0.05\n",
" 31 1.18017292 -0.74935381 -295.47314520 0.00000000 -0.00000000 0.22D-24 0.10D-24 6 1 1.55 0.05\n",
" 32 1.18017292 -0.74935381 -295.47314520 0.00000000 -0.00000000 0.21D-25 0.31D-25 6 2 1.60 0.05\n",
"\n",
" Norm of t1 vector: 0.20252076 S-energy: 0.00002794 T1 diagnostic: 0.03375346\n",
" D1 diagnostic: 0.09521256\n",
" D2 diagnostic: 0.17264041 (internal)\n",
"\n",
" Singles amplitudes (print threshold = 0.500E-01):\n",
"\n",
" I SYM. A A T(IA)\n",
"\n",
" 4 1 1 0.06175585\n",
" 6 2 1 -0.05303163\n",
" 8 3 1 -0.05303163\n",
"\n",
" Largest off-diagonal element in interal block of Fock matrix: 0.41D-04\n",
" Largest off-diagonal element in external block of Fock matrix: 0.28D-04\n",
"\n",
" Block diagonalizing Fock operator\n",
"\n",
" Total CPU time for triples: 0.42 sec\n",
"\n",
"\n",
" RESULTS\n",
" =======\n",
"\n",
" Reference energy -294.723791385963\n",
" CCSD singlet pair energy -0.399783390623\n",
" CCSD triplet pair energy -0.349598357036\n",
" CCSD correlation energy -0.749353811846\n",
"\n",
" Triples (T) contribution -0.029679717496\n",
" Total correlation energy -0.779033529342\n",
"\n",
" CCSD total energy -295.473145197809\n",
" CCSD[T] energy -295.507412711727\n",
" CCSD-T energy -295.502031744743\n",
" !CCSD(T) total energy -295.502824915305\n",
"\n",
" Timing summary (sec):\n",
"\n",
" STEP CPU(USER) SYS CPU(TOT) WALL\n",
" Transformation 0.05 0.01 0.06 0.06\n",
" CCSD iterations 1.59 0.14 1.73 1.74\n",
" Triples 0.42 0.01 0.43 0.43\n",
"\n",
" Program statistics:\n",
"\n",
" Available memory in ccsd: 31999669\n",
" Min. memory needed in ccsd: 202880\n",
" Max. memory used in ccsd: 254737\n",
" Max. memory used in cckext: 294507 (32 integral passes)\n",
"\n",
"\n",
"\n",
" **********************************************************************************************************************************\n",
" DATASETS * FILE NREC LENGTH (MB) RECORD NAMES\n",
" 1 21 48.26 500 610 700 900 950 970 1000 129 960 1100 \n",
" VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S \n",
" 1400 1410 1420 1200 1210 1080 1700 1600 1650 1300 \n",
" T V ECP H0 H01 AOSYM OPER SMH MOLCAS ERIS \n",
" 1380 \n",
" JKOP \n",
"\n",
" 2 5 0.60 700 1000 520 2100 2101 \n",
" GEOM BASIS MCVARS RHF RHF \n",
"\n",
" PROGRAMS * TOTAL CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF\n",
" CPU TIMES * 11.29 2.08 0.05 2.05 0.05 2.05 0.06 2.05 0.07 2.06 0.07\n",
" REAL TIME * 12.34 SEC\n",
" DISK USED * 71.91 MB\n",
" **********************************************************************************************************************************\n",
" SETTING ECCSD(5) = -295.47314520 AU \n",
" SETTING ECCSDT(5) = -295.50282492 AU \n",
"\n",
" DO I = 6.00000000 \n",
"\n",
"\n",
" Program * Restricted Hartree-Fock\n",
"\n",
" Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL \n",
"\n",
" Initial occupancy: 7 3 3 1\n",
"\n",
" NELEC= 28 SYM=1 MS2= 0 THRE=1.0D-12 THRD=1.0D-06 THRG=1.0D-06 HFMA2=F DIIS_START=2 DIIS_MAX=10 DIIS_INCORE=F\n",
"\n",
" Level shifts: 0.00 (CLOSED) 0.00 (OPEN) 0.30 (GAP_MIN)\n",
"\n",
" ITER ETOT DE GRAD DDIFF DIIS NEXP TIME(IT) TIME(TOT) DIAG\n",
" 1 -294.65047287 -294.65047287 0.00D+00 0.22D+00 0 0 0.00 0.00 start\n",
" 2 -294.63466052 0.01581235 0.16D-01 0.77D-01 1 0 0.01 0.01 diag\n",
" 3 -294.71648588 -0.08182536 0.29D-01 0.14D-01 2 0 0.00 0.01 diag\n",
" 4 -294.72039867 -0.00391278 0.48D-02 0.37D-02 3 0 0.01 0.02 diag\n",
" 5 -294.72238993 -0.00199126 0.25D-02 0.32D-02 4 0 0.00 0.02 diag\n",
" 6 -294.72364682 -0.00125689 0.11D-02 0.56D-02 5 0 0.01 0.03 diag\n",
" 7 -294.72378601 -0.00013919 0.28D-03 0.26D-02 6 0 0.00 0.03 diag\n",
" 8 -294.72378942 -0.00000341 0.64D-04 0.12D-03 0 0 0.01 0.04 fixocc\n",
"\n",
" ?No convergence in rhfpr\n",
"\n",
" Final occupancy: 7 3 3 1\n",
"\n",
" !RHF STATE 1.1 Energy -294.723789421156\n",
" RHF One-electron energy -659.523714328914\n",
" RHF Two-electron energy 279.299924907757\n",
" RHF Kinetic energy 231.328013134674\n",
" RHF Nuclear energy 85.500000000000\n",
" RHF Virial quotient -1.274051445078\n",
"\n",
" !RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.11180226\n",
" Dipole moment /Debye 0.00000000 0.00000000 -0.28417301\n",
"\n",
" Orbital energies:\n",
"\n",
" 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1\n",
" -26.399724 -5.511541 -3.806337 -1.704287 -0.910758 -0.683326 -0.313341 0.073370 0.113487\n",
"\n",
" 1.2 2.2 3.2 4.2 5.2\n",
" -3.657179 -1.032836 -0.535024 0.081532 0.292708\n",
"\n",
" 1.3 2.3 3.3 4.3 5.3\n",
" -3.657179 -1.032836 -0.535024 0.081532 0.292708\n",
"\n",
" 1.4 2.4 3.4\n",
" -0.683326 0.509768 1.994754\n",
"\n",
"\n",
" HOMO 7.1 -0.313341 = -8.5265eV\n",
" LUMO 8.1 0.073370 = 1.9965eV\n",
" LUMO-HOMO 0.386711 = 10.5229eV\n",
"\n",
" Orbitals saved in record 2101.2\n",
"\n",
"\n",
" **********************************************************************************************************************************\n",
" DATASETS * FILE NREC LENGTH (MB) RECORD NAMES\n",
" 1 21 48.26 500 610 700 900 950 970 1000 129 960 1100 \n",
" VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S \n",
" 1400 1410 1420 1200 1210 1080 1700 1600 1650 1300 \n",
" T V ECP H0 H01 AOSYM OPER SMH MOLCAS ERIS \n",
" 1380 \n",
" JKOP \n",
"\n",
" 2 5 0.60 700 1000 520 2100 2101 \n",
" GEOM BASIS MCVARS RHF RHF \n",
"\n",
" PROGRAMS * TOTAL RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T)\n",
" CPU TIMES * 11.34 0.05 2.08 0.05 2.05 0.05 2.05 0.06 2.05 0.07 2.06\n",
" REAL TIME * 12.39 SEC\n",
" DISK USED * 71.91 MB\n",
" **********************************************************************************************************************************\n",
" SETTING ERHF(6) = -294.72378942 AU \n",
"\n",
"\n",
" PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992\n",
"\n",
"\n",
" Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-14\n",
"\n",
" CCSD(T) terms to be evaluated (factor= 1.000)\n",
"\n",
"\n",
" Number of core orbitals: 5 ( 3 1 1 0 )\n",
" Number of closed-shell orbitals: 9 ( 4 2 2 1 )\n",
" Number of external orbitals: 79 ( 31 19 19 10 )\n",
"\n",
" Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1)\n",
" ? Warning\n",
" ? RHF not converged\n",
" ? The problem occurs in check_dump_status\n",
"\n",
" Number of N-1 electron functions: 9\n",
" Number of N-2 electron functions: 45\n",
" Number of singly external CSFs: 210\n",
" Number of doubly external CSFs: 64539\n",
" Total number of CSFs: 64750\n",
"\n",
" Length of J-op integral file: 0.00 MB\n",
" Length of K-op integral file: 0.21 MB\n",
" Length of 3-ext integral record: 0.00 MB\n",
"\n",
" Memory could be reduced to 1.67 Mwords without degradation in triples\n",
"\n",
" Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.37 MW\n",
"\n",
" Reference energy: -294.72378942\n",
"\n",
" MP2 singlet pair energy: -0.40551847\n",
" MP2 triplet pair energy: -0.41376147\n",
" MP2 correlation energy: -0.81927994\n",
" MP2 total energy: -295.54306936\n",
"\n",
" SCS-MP2 correlation energy: -0.74407374 (PS= 1.200000 PT= 0.333333)\n",
" SCS-MP2 total energy: -295.46786316\n",
"\n",
" ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT\n",
" 1 1.12654211 -0.75875689 -295.48254631 0.06052305 0.10755175 0.12D-01 0.86D-02 1 1 0.08 0.05\n",
" 2 1.14211452 -0.74740078 -295.47119020 0.01135611 -0.03040500 0.10D-02 0.57D-03 2 2 0.13 0.05\n",
" 3 1.15295346 -0.74887603 -295.47266545 -0.00147524 -0.00269622 0.71D-03 0.80D-04 3 3 0.18 0.05\n",
" 4 1.16225413 -0.74895199 -295.47274141 -0.00007597 -0.00251679 0.18D-03 0.30D-04 4 4 0.23 0.05\n",
" 5 1.17208507 -0.74931377 -295.47310319 -0.00036177 -0.00143991 0.44D-04 0.75D-05 5 5 0.27 0.05\n",
" 6 1.17698393 -0.74931915 -295.47310857 -0.00000538 -0.00038955 0.55D-05 0.22D-05 6 6 0.32 0.05\n",
" 7 1.17869708 -0.74931855 -295.47310797 0.00000060 -0.00010579 0.12D-05 0.39D-06 6 1 0.37 0.05\n",
" 8 1.17928174 -0.74932735 -295.47311677 -0.00000880 -0.00007767 0.12D-06 0.64D-07 6 2 0.42 0.05\n",
" 9 1.17922751 -0.74933488 -295.47312430 -0.00000754 0.00003228 0.19D-07 0.82D-08 6 4 0.47 0.05\n",
" 10 1.17928887 -0.74933431 -295.47312373 0.00000058 -0.00001431 0.55D-08 0.13D-08 6 3 0.52 0.05\n",
" 11 1.17928404 -0.74933662 -295.47312604 -0.00000231 0.00000478 0.70D-09 0.27D-09 6 1 0.57 0.05\n",
" 12 1.17928581 -0.74933627 -295.47312569 0.00000035 -0.00000148 0.27D-09 0.31D-10 6 5 0.62 0.05\n",
" 13 1.17928295 -0.74933679 -295.47312621 -0.00000052 0.00000067 0.13D-10 0.60D-11 6 6 0.67 0.05\n",
" 14 1.17928147 -0.74933687 -295.47312629 -0.00000007 0.00000024 0.42D-11 0.81D-12 6 2 0.72 0.05\n",
" 15 1.17928114 -0.74933690 -295.47312632 -0.00000004 0.00000001 0.29D-12 0.22D-12 6 4 0.77 0.05\n",
" 16 1.17928101 -0.74933692 -295.47312634 -0.00000002 0.00000000 0.79D-13 0.36D-13 6 5 0.82 0.05\n",
" 17 1.17928093 -0.74933692 -295.47312634 0.00000000 -0.00000000 0.24D-13 0.57D-14 6 6 0.87 0.05\n",
" 18 1.17928088 -0.74933692 -295.47312634 -0.00000000 0.00000001 0.42D-14 0.16D-14 6 1 0.92 0.05\n",
" 19 1.17928084 -0.74933692 -295.47312634 0.00000000 0.00000000 0.15D-14 0.27D-15 6 3 0.97 0.05\n",
" 20 1.17928082 -0.74933692 -295.47312634 -0.00000000 0.00000000 0.15D-15 0.84D-16 6 2 1.01 0.05\n",
" 21 1.17928081 -0.74933692 -295.47312634 -0.00000000 0.00000000 0.50D-16 0.14D-16 6 4 1.06 0.05\n",
" 22 1.17928081 -0.74933692 -295.47312635 -0.00000000 0.00000000 0.13D-16 0.40D-17 6 5 1.11 0.05\n",
" 23 1.17928080 -0.74933692 -295.47312635 -0.00000000 0.00000000 0.37D-17 0.87D-18 6 6 1.16 0.05\n",
" 24 1.17928080 -0.74933692 -295.47312635 -0.00000000 0.00000000 0.45D-18 0.14D-18 6 1 1.21 0.05\n",
" 25 1.17928080 -0.74933692 -295.47312635 0.00000000 -0.00000000 0.68D-19 0.26D-19 6 3 1.26 0.05\n",
" 26 1.17928080 -0.74933692 -295.47312635 -0.00000000 0.00000000 0.17D-19 0.74D-20 6 2 1.31 0.05\n",
" 27 1.17928080 -0.74933692 -295.47312635 0.00000000 -0.00000000 0.32D-20 0.83D-21 6 4 1.36 0.05\n",
" 28 1.17928080 -0.74933692 -295.47312635 -0.00000000 0.00000000 0.56D-21 0.14D-21 6 5 1.41 0.05\n",
" 29 1.17928080 -0.74933692 -295.47312635 0.00000000 -0.00000000 0.95D-22 0.37D-22 6 6 1.46 0.05\n",
" 30 1.17928080 -0.74933692 -295.47312635 -0.00000000 0.00000000 0.28D-22 0.62D-23 6 1 1.51 0.05\n",
" 31 1.17928080 -0.74933692 -295.47312635 -0.00000000 0.00000000 0.25D-23 0.79D-24 6 3 1.56 0.05\n",
" 32 1.17928080 -0.74933692 -295.47312635 -0.00000000 0.00000000 0.50D-24 0.14D-24 6 2 1.61 0.05\n",
" 33 1.17928080 -0.74933692 -295.47312635 0.00000000 0.00000000 0.20D-24 0.45D-25 6 4 1.66 0.05\n",
" 34 1.17928080 -0.74933692 -295.47312635 0.00000000 0.00000000 0.43D-25 0.12D-25 6 5 1.71 0.05\n",
"\n",
" Norm of t1 vector: 0.20055866 S-energy: 0.00010572 T1 diagnostic: 0.03342644\n",
" D1 diagnostic: 0.09385307\n",
" D2 diagnostic: 0.17256458 (internal)\n",
"\n",
" Singles amplitudes (print threshold = 0.500E-01):\n",
"\n",
" I SYM. A A T(IA)\n",
"\n",
" 4 1 1 0.06069028\n",
" 6 2 1 -0.05268230\n",
" 8 3 1 -0.05268230\n",
"\n",
" Largest off-diagonal element in interal block of Fock matrix: 0.24D-03\n",
" Largest off-diagonal element in external block of Fock matrix: 0.19D-03\n",
"\n",
" Block diagonalizing Fock operator\n",
"\n",
" Total CPU time for triples: 0.42 sec\n",
"\n",
"\n",
" RESULTS\n",
" =======\n",
"\n",
" Reference energy -294.723789421157\n",
" CCSD singlet pair energy -0.399828872607\n",
" CCSD triplet pair energy -0.349613774299\n",
" CCSD correlation energy -0.749336923978\n",
"\n",
" Triples (T) contribution -0.029702622992\n",
" Total correlation energy -0.779039546970\n",
"\n",
" CCSD total energy -295.473126345134\n",
" CCSD[T] energy -295.507395433316\n",
" CCSD-T energy -295.502039589400\n",
" !CCSD(T) total energy -295.502828968126\n",
"\n",
" Timing summary (sec):\n",
"\n",
" STEP CPU(USER) SYS CPU(TOT) WALL\n",
" Transformation 0.05 0.02 0.07 0.06\n",
" CCSD iterations 1.70 0.15 1.85 1.85\n",
" Triples 0.42 0.01 0.43 0.43\n",
"\n",
" Program statistics:\n",
"\n",
" Available memory in ccsd: 31999669\n",
" Min. memory needed in ccsd: 202880\n",
" Max. memory used in ccsd: 254737\n",
" Max. memory used in cckext: 294507 (34 integral passes)\n",
"\n",
"\n",
"\n",
" **********************************************************************************************************************************\n",
" DATASETS * FILE NREC LENGTH (MB) RECORD NAMES\n",
" 1 21 48.26 500 610 700 900 950 970 1000 129 960 1100 \n",
" VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S \n",
" 1400 1410 1420 1200 1210 1080 1700 1600 1650 1300 \n",
" T V ECP H0 H01 AOSYM OPER SMH MOLCAS ERIS \n",
" 1380 \n",
" JKOP \n",
"\n",
" 2 5 0.60 700 1000 520 2100 2101 \n",
" GEOM BASIS MCVARS RHF RHF \n",
"\n",
" PROGRAMS * TOTAL CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF\n",
" CPU TIMES * 13.52 2.18 0.05 2.08 0.05 2.05 0.05 2.05 0.06 2.05 0.07\n",
" REAL TIME * 14.76 SEC\n",
" DISK USED * 71.91 MB\n",
" **********************************************************************************************************************************\n",
" SETTING ECCSD(6) = -295.47312635 AU \n",
" SETTING ECCSDT(6) = -295.50282897 AU \n",
"\n",
" DO I = 7.00000000 \n",
"\n",
"\n",
" Program * Restricted Hartree-Fock\n",
"\n",
" Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL \n",
"\n",
" Initial occupancy: 7 3 3 1\n",
"\n",
" NELEC= 28 SYM=1 MS2= 0 THRE=1.0D-12 THRD=1.0D-06 THRG=1.0D-06 HFMA2=F DIIS_START=2 DIIS_MAX=10 DIIS_INCORE=F\n",
"\n",
" Level shifts: 0.00 (CLOSED) 0.00 (OPEN) 0.30 (GAP_MIN)\n",
"\n",
" ITER ETOT DE GRAD DDIFF DIIS NEXP TIME(IT) TIME(TOT) DIAG\n",
" 1 -294.65047287 -294.65047287 0.00D+00 0.22D+00 0 0 0.00 0.00 start\n",
" 2 -294.63466052 0.01581235 0.16D-01 0.77D-01 1 0 0.01 0.01 diag\n",
" 3 -294.71648588 -0.08182536 0.29D-01 0.14D-01 2 0 0.00 0.01 diag\n",
" 4 -294.72039867 -0.00391278 0.48D-02 0.37D-02 3 0 0.01 0.02 diag\n",
" 5 -294.72238993 -0.00199126 0.25D-02 0.32D-02 4 0 0.00 0.02 diag\n",
" 6 -294.72364682 -0.00125689 0.11D-02 0.56D-02 5 0 0.01 0.03 diag\n",
" 7 -294.72372353 -0.00007671 0.28D-03 0.11D-02 0 0 0.00 0.03 diag\n",
"\n",
" ?No convergence in rhfpr\n",
"\n",
" Final occupancy: 7 3 3 1\n",
"\n",
" !RHF STATE 1.1 Energy -294.723723530205\n",
" RHF One-electron energy -659.590911471998\n",
" RHF Two-electron energy 279.367187941793\n",
" RHF Kinetic energy 231.344348232696\n",
" RHF Nuclear energy 85.500000000000\n",
" RHF Virial quotient -1.273961200184\n",
"\n",
" !RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.13824982\n",
" Dipole moment /Debye 0.00000000 0.00000000 -0.35139598\n",
"\n",
" Orbital energies:\n",
"\n",
" 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1\n",
" -26.396382 -5.509148 -3.804098 -1.701383 -0.909588 -0.681125 -0.313797 0.072437 0.113952\n",
"\n",
" 1.2 2.2 3.2 4.2 5.2\n",
" -3.654901 -1.029463 -0.531442 0.081980 0.293525\n",
"\n",
" 1.3 2.3 3.3 4.3 5.3\n",
" -3.654901 -1.029463 -0.531442 0.081980 0.293525\n",
"\n",
" 1.4 2.4 3.4\n",
" -0.681125 0.510532 1.996996\n",
"\n",
"\n",
" HOMO 7.1 -0.313797 = -8.5389eV\n",
" LUMO 8.1 0.072437 = 1.9711eV\n",
" LUMO-HOMO 0.386235 = 10.5100eV\n",
"\n",
" Orbitals saved in record 2101.2\n",
"\n",
"\n",
" **********************************************************************************************************************************\n",
" DATASETS * FILE NREC LENGTH (MB) RECORD NAMES\n",
" 1 21 48.26 500 610 700 900 950 970 1000 129 960 1100 \n",
" VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S \n",
" 1400 1410 1420 1200 1210 1080 1700 1600 1650 1300 \n",
" T V ECP H0 H01 AOSYM OPER SMH MOLCAS ERIS \n",
" 1380 \n",
" JKOP \n",
"\n",
" 2 5 0.60 700 1000 520 2100 2101 \n",
" GEOM BASIS MCVARS RHF RHF \n",
"\n",
" PROGRAMS * TOTAL RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T)\n",
" CPU TIMES * 13.56 0.04 2.18 0.05 2.08 0.05 2.05 0.05 2.05 0.06 2.05\n",
" REAL TIME * 14.81 SEC\n",
" DISK USED * 71.91 MB\n",
" **********************************************************************************************************************************\n",
" SETTING ERHF(7) = -294.72372353 AU \n",
"\n",
"\n",
" PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992\n",
"\n",
"\n",
" Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-14\n",
"\n",
" CCSD(T) terms to be evaluated (factor= 1.000)\n",
"\n",
"\n",
" Number of core orbitals: 5 ( 3 1 1 0 )\n",
" Number of closed-shell orbitals: 9 ( 4 2 2 1 )\n",
" Number of external orbitals: 79 ( 31 19 19 10 )\n",
"\n",
" Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1)\n",
" ? Warning\n",
" ? RHF not converged\n",
" ? The problem occurs in check_dump_status\n",
"\n",
" Number of N-1 electron functions: 9\n",
" Number of N-2 electron functions: 45\n",
" Number of singly external CSFs: 210\n",
" Number of doubly external CSFs: 64539\n",
" Total number of CSFs: 64750\n",
"\n",
" Length of J-op integral file: 0.00 MB\n",
" Length of K-op integral file: 0.21 MB\n",
" Length of 3-ext integral record: 0.00 MB\n",
"\n",
" Memory could be reduced to 1.67 Mwords without degradation in triples\n",
"\n",
" Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.37 MW\n",
"\n",
" Reference energy: -294.72372353\n",
"\n",
" MP2 singlet pair energy: -0.40630785\n",
" MP2 triplet pair energy: -0.41508660\n",
" MP2 correlation energy: -0.82139445\n",
" MP2 total energy: -295.54511798\n",
"\n",
" SCS-MP2 correlation energy: -0.74584552 (PS= 1.200000 PT= 0.333333)\n",
" SCS-MP2 total energy: -295.46956905\n",
"\n",
" ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT\n",
" 1 1.12598340 -0.75961736 -295.48334089 0.06177708 0.10920524 0.12D-01 0.88D-02 1 1 0.07 0.05\n",
" 2 1.14113893 -0.74775900 -295.47148253 0.01185837 -0.03061108 0.86D-03 0.56D-03 2 2 0.12 0.05\n",
" 3 1.15084662 -0.74902806 -295.47275159 -0.00126907 -0.00239358 0.64D-03 0.78D-04 3 3 0.17 0.05\n",
" 4 1.15901943 -0.74898437 -295.47270790 0.00004369 -0.00232336 0.16D-03 0.27D-04 4 4 0.22 0.05\n",
" 5 1.16724793 -0.74926851 -295.47299204 -0.00028415 -0.00126586 0.41D-04 0.65D-05 5 5 0.27 0.05\n",
" 6 1.17147342 -0.74926755 -295.47299108 0.00000096 -0.00034618 0.56D-05 0.21D-05 6 6 0.32 0.05\n",
" 7 1.17304699 -0.74926329 -295.47298682 0.00000426 -0.00009795 0.12D-05 0.38D-06 6 1 0.37 0.05\n",
" 8 1.17359549 -0.74927184 -295.47299537 -0.00000855 -0.00007656 0.13D-06 0.64D-07 6 2 0.42 0.05\n",
" 9 1.17355250 -0.74928005 -295.47300358 -0.00000821 0.00003119 0.22D-07 0.81D-08 6 4 0.46 0.05\n",
" 10 1.17360956 -0.74927973 -295.47300326 0.00000032 -0.00001417 0.60D-08 0.12D-08 6 3 0.51 0.05\n",
" 11 1.17360329 -0.74928230 -295.47300583 -0.00000257 0.00000496 0.68D-09 0.28D-09 6 1 0.56 0.05\n",
" 12 1.17360494 -0.74928187 -295.47300540 0.00000043 -0.00000163 0.28D-09 0.31D-10 6 5 0.61 0.05\n",
" 13 1.17360215 -0.74928244 -295.47300597 -0.00000057 0.00000067 0.11D-10 0.64D-11 6 6 0.66 0.05\n",
" 14 1.17360094 -0.74928251 -295.47300604 -0.00000007 0.00000020 0.39D-11 0.84D-12 6 2 0.71 0.05\n",
" 15 1.17360070 -0.74928254 -295.47300607 -0.00000003 -0.00000001 0.26D-12 0.22D-12 6 4 0.76 0.05\n",
" 16 1.17360054 -0.74928255 -295.47300608 -0.00000001 -0.00000001 0.91D-13 0.29D-13 6 3 0.81 0.05\n",
" 17 1.17360049 -0.74928256 -295.47300609 -0.00000000 0.00000001 0.10D-13 0.62D-14 6 1 0.86 0.05\n",
" 18 1.17360048 -0.74928256 -295.47300609 0.00000000 -0.00000001 0.36D-14 0.76D-15 6 5 0.91 0.05\n",
" 19 1.17360046 -0.74928256 -295.47300609 -0.00000000 0.00000000 0.79D-15 0.19D-15 6 6 0.96 0.05\n",
" 20 1.17360045 -0.74928256 -295.47300609 0.00000000 0.00000000 0.29D-15 0.36D-16 6 4 1.01 0.05\n",
" 21 1.17360044 -0.74928256 -295.47300609 -0.00000000 0.00000000 0.80D-16 0.12D-16 6 1 1.06 0.05\n",
" 22 1.17360043 -0.74928256 -295.47300609 -0.00000000 0.00000000 0.84D-17 0.23D-17 6 2 1.11 0.05\n",
" 23 1.17360043 -0.74928256 -295.47300609 0.00000000 0.00000000 0.13D-17 0.51D-18 6 3 1.16 0.05\n",
" 24 1.17360043 -0.74928256 -295.47300609 0.00000000 -0.00000000 0.16D-18 0.67D-19 6 5 1.21 0.05\n",
" 25 1.17360043 -0.74928256 -295.47300609 0.00000000 0.00000000 0.20D-19 0.96D-20 6 4 1.26 0.05\n",
" 26 1.17360043 -0.74928256 -295.47300609 0.00000000 -0.00000000 0.27D-20 0.20D-20 6 6 1.30 0.05\n",
" 27 1.17360043 -0.74928256 -295.47300609 0.00000000 0.00000000 0.14D-20 0.18D-21 6 1 1.35 0.05\n",
" 28 1.17360043 -0.74928256 -295.47300609 0.00000000 -0.00000000 0.21D-21 0.55D-22 6 2 1.40 0.05\n",
" 29 1.17360043 -0.74928256 -295.47300609 0.00000000 -0.00000000 0.76D-22 0.67D-23 6 5 1.45 0.05\n",
" 30 1.17360043 -0.74928256 -295.47300609 0.00000000 -0.00000000 0.79D-23 0.22D-23 6 3 1.50 0.05\n",
" 31 1.17360043 -0.74928256 -295.47300609 0.00000000 -0.00000000 0.99D-24 0.33D-24 6 4 1.55 0.05\n",
" 32 1.17360043 -0.74928256 -295.47300609 0.00000000 -0.00000000 0.15D-24 0.78D-25 6 6 1.60 0.05\n",
" 33 1.17360043 -0.74928256 -295.47300609 0.00000000 0.00000000 0.47D-25 0.24D-25 6 1 1.65 0.05\n",
" 34 1.17360043 -0.74928256 -295.47300609 0.00000000 -0.00000000 0.28D-25 0.13D-25 6 5 1.70 0.05\n",
"\n",
" Norm of t1 vector: 0.18754603 S-energy: 0.00059189 T1 diagnostic: 0.03125767\n",
" D1 diagnostic: 0.08347981\n",
" D2 diagnostic: 0.17207876 (internal)\n",
"\n",
" Singles amplitudes (print threshold = 0.500E-01):\n",
"\n",
" I SYM. A A T(IA)\n",
"\n",
" 4 1 1 0.05300980\n",
" 6 2 1 -0.05098408\n",
" 8 3 1 -0.05098408\n",
"\n",
" Doubles amplitudes (print threshold = 0.500E-01):\n",
"\n",
" I J SYM. A SYM. B A B T(IJ, AB)\n",
"\n",
" 4 4 1 1 1 1 -0.05020588\n",
"\n",
" Largest off-diagonal element in interal block of Fock matrix: 0.77D-03\n",
" Largest off-diagonal element in external block of Fock matrix: 0.84D-03\n",
"\n",
" Block diagonalizing Fock operator\n",
"\n",
" Total CPU time for triples: 0.42 sec\n",
"\n",
"\n",
" RESULTS\n",
" =======\n",
"\n",
" Reference energy -294.723723530205\n",
" CCSD singlet pair energy -0.400159163046\n",
" CCSD triplet pair energy -0.349715284270\n",
" CCSD correlation energy -0.749282558708\n",
"\n",
" Triples (T) contribution -0.029848690242\n",
" Total correlation energy -0.779131248950\n",
"\n",
" CCSD total energy -295.473006088913\n",
" CCSD[T] energy -295.507305366175\n",
" CCSD-T energy -295.502093863298\n",
" !CCSD(T) total energy -295.502854779155\n",
"\n",
" Timing summary (sec):\n",
"\n",
" STEP CPU(USER) SYS CPU(TOT) WALL\n",
" Transformation 0.05 0.02 0.07 0.06\n",
" CCSD iterations 1.69 0.15 1.84 1.84\n",
" Triples 0.42 0.01 0.43 0.44\n",
"\n",
" Program statistics:\n",
"\n",
" Available memory in ccsd: 31999669\n",
" Min. memory needed in ccsd: 202880\n",
" Max. memory used in ccsd: 254737\n",
" Max. memory used in cckext: 294507 (34 integral passes)\n",
"\n",
"\n",
"\n",
" **********************************************************************************************************************************\n",
" DATASETS * FILE NREC LENGTH (MB) RECORD NAMES\n",
" 1 21 48.26 500 610 700 900 950 970 1000 129 960 1100 \n",
" VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S \n",
" 1400 1410 1420 1200 1210 1080 1700 1600 1650 1300 \n",
" T V ECP H0 H01 AOSYM OPER SMH MOLCAS ERIS \n",
" 1380 \n",
" JKOP \n",
"\n",
" 2 5 0.60 700 1000 520 2100 2101 \n",
" GEOM BASIS MCVARS RHF RHF \n",
"\n",
" PROGRAMS * TOTAL CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF\n",
" CPU TIMES * 15.74 2.18 0.04 2.18 0.05 2.08 0.05 2.05 0.05 2.05 0.06\n",
" REAL TIME * 17.17 SEC\n",
" DISK USED * 71.91 MB\n",
" **********************************************************************************************************************************\n",
" SETTING ECCSD(7) = -295.47300609 AU \n",
" SETTING ECCSDT(7) = -295.50285478 AU \n",
"\n",
" DO I = 8.00000000 \n",
"\n",
"\n",
" Program * Restricted Hartree-Fock\n",
"\n",
" Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL \n",
"\n",
" Initial occupancy: 7 3 3 1\n",
"\n",
" NELEC= 28 SYM=1 MS2= 0 THRE=1.0D-12 THRD=1.0D-06 THRG=1.0D-06 HFMA2=F DIIS_START=2 DIIS_MAX=10 DIIS_INCORE=F\n",
"\n",
" Level shifts: 0.00 (CLOSED) 0.00 (OPEN) 0.30 (GAP_MIN)\n",
"\n",
" ITER ETOT DE GRAD DDIFF DIIS NEXP TIME(IT) TIME(TOT) DIAG\n",
" 1 -294.65047287 -294.65047287 0.00D+00 0.22D+00 0 0 0.00 0.00 start\n",
" 2 -294.63466052 0.01581235 0.16D-01 0.77D-01 1 0 0.01 0.01 diag\n",
" 3 -294.71648588 -0.08182536 0.29D-01 0.14D-01 2 0 0.00 0.01 diag\n",
" 4 -294.72039867 -0.00391278 0.48D-02 0.37D-02 3 0 0.01 0.02 diag\n",
" 5 -294.72238993 -0.00199126 0.25D-02 0.32D-02 4 0 0.00 0.02 diag\n",
" 6 -294.72309695 -0.00070702 0.11D-02 0.29D-02 0 0 0.01 0.03 diag\n",
"\n",
" ?No convergence in rhfpr\n",
"\n",
" Final occupancy: 7 3 3 1\n",
"\n",
" !RHF STATE 1.1 Energy -294.723096945878\n",
" RHF One-electron energy -659.877692127550\n",
" RHF Two-electron energy 279.654595181671\n",
" RHF Kinetic energy 231.480398344950\n",
" RHF Nuclear energy 85.500000000000\n",
" RHF Virial quotient -1.273209736345\n",
"\n",
" !RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.22644596\n",
" Dipole moment /Debye 0.00000000 0.00000000 -0.57556821\n",
"\n",
" Orbital energies:\n",
"\n",
" 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1\n",
" -26.400952 -5.503417 -3.798874 -1.698133 -0.909720 -0.674879 -0.315200 0.069925 0.114979\n",
"\n",
" 1.2 2.2 3.2 4.2 5.2\n",
" -3.649113 -1.023690 -0.524516 0.083141 0.295671\n",
"\n",
" 1.3 2.3 3.3 4.3 5.3\n",
" -3.649113 -1.023690 -0.524516 0.083141 0.295671\n",
"\n",
" 1.4 2.4 3.4\n",
" -0.674879 0.512919 2.001773\n",
"\n",
"\n",
" HOMO 7.1 -0.315200 = -8.5770eV\n",
" LUMO 8.1 0.069925 = 1.9028eV\n",
" LUMO-HOMO 0.385125 = 10.4798eV\n",
"\n",
" Orbitals saved in record 2101.2\n",
"\n",
"\n",
" **********************************************************************************************************************************\n",
" DATASETS * FILE NREC LENGTH (MB) RECORD NAMES\n",
" 1 21 48.26 500 610 700 900 950 970 1000 129 960 1100 \n",
" VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S \n",
" 1400 1410 1420 1200 1210 1080 1700 1600 1650 1300 \n",
" T V ECP H0 H01 AOSYM OPER SMH MOLCAS ERIS \n",
" 1380 \n",
" JKOP \n",
"\n",
" 2 5 0.60 700 1000 520 2100 2101 \n",
" GEOM BASIS MCVARS RHF RHF \n",
"\n",
" PROGRAMS * TOTAL RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T)\n",
" CPU TIMES * 15.78 0.04 2.18 0.04 2.18 0.05 2.08 0.05 2.05 0.05 2.05\n",
" REAL TIME * 17.22 SEC\n",
" DISK USED * 71.91 MB\n",
" **********************************************************************************************************************************\n",
" SETTING ERHF(8) = -294.72309695 AU \n",
"\n",
"\n",
" PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992\n",
"\n",
"\n",
" Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-14\n",
"\n",
" CCSD(T) terms to be evaluated (factor= 1.000)\n",
"\n",
"\n",
" Number of core orbitals: 5 ( 3 1 1 0 )\n",
" Number of closed-shell orbitals: 9 ( 4 2 2 1 )\n",
" Number of external orbitals: 79 ( 31 19 19 10 )\n",
"\n",
" Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1)\n",
" ? Warning\n",
" ? RHF not converged\n",
" ? The problem occurs in check_dump_status\n",
"\n",
" Number of N-1 electron functions: 9\n",
" Number of N-2 electron functions: 45\n",
" Number of singly external CSFs: 210\n",
" Number of doubly external CSFs: 64539\n",
" Total number of CSFs: 64750\n",
"\n",
" Length of J-op integral file: 0.00 MB\n",
" Length of K-op integral file: 0.21 MB\n",
" Length of 3-ext integral record: 0.00 MB\n",
"\n",
" Memory could be reduced to 1.67 Mwords without degradation in triples\n",
"\n",
" Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.37 MW\n",
"\n",
" Reference energy: -294.72309695\n",
"\n",
" MP2 singlet pair energy: -0.40854391\n",
" MP2 triplet pair energy: -0.41854172\n",
" MP2 correlation energy: -0.82708562\n",
" MP2 total energy: -295.55018257\n",
"\n",
" SCS-MP2 correlation energy: -0.75067865 (PS= 1.200000 PT= 0.333333)\n",
" SCS-MP2 total energy: -295.47377559\n",
"\n",
" ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT\n",
" 1 1.12511993 -0.76235239 -295.48544934 0.06473323 0.11366439 0.12D-01 0.94D-02 1 1 0.08 0.05\n",
" 2 1.13945949 -0.74907698 -295.47217393 0.01327541 -0.03127949 0.52D-03 0.56D-03 2 2 0.13 0.05\n",
" 3 1.14719761 -0.74994718 -295.47304413 -0.00087020 -0.00182901 0.50D-03 0.74D-04 3 3 0.18 0.05\n",
" 4 1.15325296 -0.74963276 -295.47272970 0.00031442 -0.00191594 0.99D-04 0.20D-04 4 4 0.23 0.05\n",
" 5 1.15845712 -0.74974490 -295.47284185 -0.00011214 -0.00091326 0.30D-04 0.44D-05 5 5 0.27 0.05\n",
" 6 1.16107640 -0.74971778 -295.47281472 0.00002713 -0.00023175 0.53D-05 0.16D-05 6 6 0.32 0.06\n",
" 7 1.16222920 -0.74969983 -295.47279678 0.00001794 -0.00007345 0.14D-05 0.31D-06 6 1 0.37 0.06\n",
" 8 1.16267157 -0.74970650 -295.47280344 -0.00000667 -0.00007302 0.21D-06 0.63D-07 6 2 0.42 0.06\n",
" 9 1.16266541 -0.74971684 -295.47281378 -0.00001034 0.00002736 0.36D-07 0.79D-08 6 4 0.47 0.06\n",
" 10 1.16271318 -0.74971723 -295.47281417 -0.00000039 -0.00001474 0.79D-08 0.13D-08 6 3 0.52 0.06\n",
" 11 1.16271008 -0.74972004 -295.47281699 -0.00000282 0.00000340 0.65D-09 0.31D-09 6 5 0.57 0.06\n",
" 12 1.16270776 -0.74971985 -295.47281679 0.00000020 -0.00000059 0.33D-09 0.33D-10 6 6 0.62 0.06\n",
" 13 1.16270492 -0.74972058 -295.47281752 -0.00000073 0.00000072 0.11D-10 0.67D-11 6 1 0.67 0.06\n",
" 14 1.16270360 -0.74972065 -295.47281760 -0.00000008 0.00000029 0.40D-11 0.85D-12 6 2 0.72 0.06\n",
" 15 1.16270328 -0.74972068 -295.47281763 -0.00000003 0.00000000 0.35D-12 0.22D-12 6 4 0.77 0.05\n",
" 16 1.16270309 -0.74972070 -295.47281764 -0.00000002 -0.00000000 0.14D-12 0.33D-13 6 3 0.82 0.05\n",
" 17 1.16270300 -0.74972070 -295.47281765 -0.00000001 0.00000002 0.20D-13 0.78D-14 6 5 0.87 0.05\n",
" 18 1.16270298 -0.74972070 -295.47281765 0.00000000 -0.00000001 0.78D-14 0.12D-14 6 6 0.92 0.05\n",
" 19 1.16270295 -0.74972070 -295.47281765 -0.00000000 0.00000001 0.16D-14 0.37D-15 6 1 0.96 0.05\n",
" 20 1.16270293 -0.74972070 -295.47281765 0.00000000 0.00000000 0.48D-15 0.81D-16 6 2 1.01 0.05\n",
" 21 1.16270292 -0.74972070 -295.47281765 -0.00000000 0.00000000 0.60D-16 0.30D-16 6 4 1.06 0.05\n",
" 22 1.16270291 -0.74972070 -295.47281765 -0.00000000 0.00000000 0.91D-17 0.66D-17 6 3 1.11 0.05\n",
" 23 1.16270291 -0.74972070 -295.47281765 -0.00000000 0.00000000 0.15D-17 0.75D-18 6 5 1.16 0.05\n",
" 24 1.16270291 -0.74972070 -295.47281765 0.00000000 -0.00000000 0.18D-18 0.98D-19 6 6 1.21 0.05\n",
" 25 1.16270291 -0.74972070 -295.47281765 -0.00000000 0.00000000 0.35D-19 0.17D-19 6 1 1.26 0.05\n",
" 26 1.16270291 -0.74972070 -295.47281765 0.00000000 -0.00000000 0.82D-20 0.24D-20 6 2 1.31 0.05\n",
" 27 1.16270291 -0.74972070 -295.47281765 -0.00000000 0.00000000 0.18D-20 0.36D-21 6 4 1.36 0.05\n",
" 28 1.16270291 -0.74972070 -295.47281765 0.00000000 0.00000000 0.31D-21 0.84D-22 6 3 1.41 0.05\n",
" 29 1.16270291 -0.74972070 -295.47281765 -0.00000000 0.00000000 0.37D-22 0.16D-22 6 5 1.46 0.05\n",
" 30 1.16270291 -0.74972070 -295.47281765 -0.00000000 0.00000000 0.85D-23 0.43D-23 6 6 1.50 0.05\n",
" 31 1.16270291 -0.74972070 -295.47281765 0.00000000 0.00000000 0.81D-24 0.63D-24 6 1 1.55 0.05\n",
" 32 1.16270291 -0.74972070 -295.47281765 0.00000000 -0.00000000 0.17D-24 0.13D-24 6 2 1.60 0.05\n",
"\n",
" Norm of t1 vector: 0.16004445 S-energy: 0.00104068 T1 diagnostic: 0.02667407\n",
" D1 diagnostic: 0.06346217\n",
" D2 diagnostic: 0.17110700 (internal)\n",
"\n",
" Doubles amplitudes (print threshold = 0.500E-01):\n",
"\n",
" I J SYM. A SYM. B A B T(IJ, AB)\n",
"\n",
" 4 4 1 1 1 1 -0.05126264\n",
"\n",
" Largest off-diagonal element in interal block of Fock matrix: 0.16D-02\n",
" Largest off-diagonal element in external block of Fock matrix: 0.26D-02\n",
"\n",
" Block diagonalizing Fock operator\n",
"\n",
" Total CPU time for triples: 0.41 sec\n",
"\n",
"\n",
" RESULTS\n",
" =======\n",
"\n",
" Reference energy -294.723096945879\n",
" CCSD singlet pair energy -0.400854652865\n",
" CCSD triplet pair energy -0.349906728921\n",
" CCSD correlation energy -0.749720703966\n",
"\n",
" Triples (T) contribution -0.030130117251\n",
" Total correlation energy -0.779850821217\n",
"\n",
" CCSD total energy -295.472817649845\n",
" CCSD[T] energy -295.507367028818\n",
" CCSD-T energy -295.502202974058\n",
" !CCSD(T) total energy -295.502947767096\n",
"\n",
" Timing summary (sec):\n",
"\n",
" STEP CPU(USER) SYS CPU(TOT) WALL\n",
" Transformation 0.05 0.00 0.05 0.06\n",
" CCSD iterations 1.60 0.15 1.75 1.76\n",
" Triples 0.41 0.02 0.43 0.43\n",
"\n",
" Program statistics:\n",
"\n",
" Available memory in ccsd: 31999669\n",
" Min. memory needed in ccsd: 202880\n",
" Max. memory used in ccsd: 254737\n",
" Max. memory used in cckext: 294507 (32 integral passes)\n",
"\n",
"\n",
"\n",
" **********************************************************************************************************************************\n",
" DATASETS * FILE NREC LENGTH (MB) RECORD NAMES\n",
" 1 21 48.26 500 610 700 900 950 970 1000 129 960 1100 \n",
" VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S \n",
" 1400 1410 1420 1200 1210 1080 1700 1600 1650 1300 \n",
" T V ECP H0 H01 AOSYM OPER SMH MOLCAS ERIS \n",
" 1380 \n",
" JKOP \n",
"\n",
" 2 5 0.60 700 1000 520 2100 2101 \n",
" GEOM BASIS MCVARS RHF RHF \n",
"\n",
" PROGRAMS * TOTAL CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF\n",
" CPU TIMES * 17.86 2.07 0.04 2.18 0.04 2.18 0.05 2.08 0.05 2.05 0.05\n",
" REAL TIME * 19.49 SEC\n",
" DISK USED * 71.91 MB\n",
" **********************************************************************************************************************************\n",
" SETTING ECCSD(8) = -295.47281765 AU \n",
" SETTING ECCSDT(8) = -295.50294777 AU \n",
"\n",
" DO I = 9.00000000 \n",
"\n",
"\n",
" Program * Restricted Hartree-Fock\n",
"\n",
" Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL \n",
"\n",
" Initial occupancy: 7 3 3 1\n",
"\n",
" NELEC= 28 SYM=1 MS2= 0 THRE=1.0D-12 THRD=1.0D-06 THRG=1.0D-06 HFMA2=F DIIS_START=2 DIIS_MAX=10 DIIS_INCORE=F\n",
"\n",
" Level shifts: 0.00 (CLOSED) 0.00 (OPEN) 0.30 (GAP_MIN)\n",
"\n",
" ITER ETOT DE GRAD DDIFF DIIS NEXP TIME(IT) TIME(TOT) DIAG\n",
" 1 -294.65047287 -294.65047287 0.00D+00 0.22D+00 0 0 0.01 0.01 start\n",
" 2 -294.63466052 0.01581235 0.16D-01 0.77D-01 1 0 0.00 0.01 diag\n",
" 3 -294.71648588 -0.08182536 0.29D-01 0.14D-01 2 0 0.01 0.02 diag\n",
" 4 -294.72039867 -0.00391278 0.48D-02 0.37D-02 3 0 0.00 0.02 diag\n",
" 5 -294.72171382 -0.00131515 0.25D-02 0.38D-02 0 0 0.01 0.03 diag\n",
"\n",
" ?No convergence in rhfpr\n",
"\n",
" Final occupancy: 7 3 3 1\n",
"\n",
" !RHF STATE 1.1 Energy -294.721713820448\n",
" RHF One-electron energy -660.290634836279\n",
" RHF Two-electron energy 280.068921015831\n",
" RHF Kinetic energy 231.859833735895\n",
" RHF Nuclear energy 85.500000000000\n",
" RHF Virial quotient -1.271120180980\n",
"\n",
" !RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.27660386\n",
" Dipole moment /Debye 0.00000000 0.00000000 -0.70305687\n",
"\n",
" Orbital energies:\n",
"\n",
" 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1\n",
" -26.386174 -5.510273 -3.804822 -1.690807 -0.908001 -0.679412 -0.317386 0.067294 0.116058\n",
"\n",
" 1.2 2.2 3.2 4.2 5.2\n",
" -3.655703 -1.019552 -0.522499 0.083856 0.296585\n",
"\n",
" 1.3 2.3 3.3 4.3 5.3\n",
" -3.655703 -1.019552 -0.522499 0.083856 0.296585\n",
"\n",
" 1.4 2.4 3.4\n",
" -0.679412 0.513925 2.005076\n",
"\n",
"\n",
" HOMO 7.1 -0.317386 = -8.6365eV\n",
" LUMO 8.1 0.067294 = 1.8312eV\n",
" LUMO-HOMO 0.384680 = 10.4677eV\n",
"\n",
" Orbitals saved in record 2101.2\n",
"\n",
"\n",
" **********************************************************************************************************************************\n",
" DATASETS * FILE NREC LENGTH (MB) RECORD NAMES\n",
" 1 21 48.26 500 610 700 900 950 970 1000 129 960 1100 \n",
" VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S \n",
" 1400 1410 1420 1200 1210 1080 1700 1600 1650 1300 \n",
" T V ECP H0 H01 AOSYM OPER SMH MOLCAS ERIS \n",
" 1380 \n",
" JKOP \n",
"\n",
" 2 5 0.60 700 1000 520 2100 2101 \n",
" GEOM BASIS MCVARS RHF RHF \n",
"\n",
" PROGRAMS * TOTAL RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T)\n",
" CPU TIMES * 17.89 0.04 2.07 0.04 2.18 0.04 2.18 0.05 2.08 0.05 2.05\n",
" REAL TIME * 19.53 SEC\n",
" DISK USED * 71.91 MB\n",
" **********************************************************************************************************************************\n",
" SETTING ERHF(9) = -294.72171382 AU \n",
"\n",
"\n",
" PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992\n",
"\n",
"\n",
" Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-14\n",
"\n",
" CCSD(T) terms to be evaluated (factor= 1.000)\n",
"\n",
"\n",
" Number of core orbitals: 5 ( 3 1 1 0 )\n",
" Number of closed-shell orbitals: 9 ( 4 2 2 1 )\n",
" Number of external orbitals: 79 ( 31 19 19 10 )\n",
"\n",
" Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1)\n",
" ? Warning\n",
" ? RHF not converged\n",
" ? The problem occurs in check_dump_status\n",
"\n",
" Number of N-1 electron functions: 9\n",
" Number of N-2 electron functions: 45\n",
" Number of singly external CSFs: 210\n",
" Number of doubly external CSFs: 64539\n",
" Total number of CSFs: 64750\n",
"\n",
" Length of J-op integral file: 0.00 MB\n",
" Length of K-op integral file: 0.21 MB\n",
" Length of 3-ext integral record: 0.00 MB\n",
"\n",
" Memory could be reduced to 1.67 Mwords without degradation in triples\n",
"\n",
" Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.37 MW\n",
"\n",
" Reference energy: -294.72171382\n",
"\n",
" MP2 singlet pair energy: -0.41065768\n",
" MP2 triplet pair energy: -0.42142466\n",
" MP2 correlation energy: -0.83208233\n",
" MP2 total energy: -295.55379615\n",
"\n",
" SCS-MP2 correlation energy: -0.75500900 (PS= 1.200000 PT= 0.333333)\n",
" SCS-MP2 total energy: -295.47672282\n",
"\n",
" ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT\n",
" 1 1.12533703 -0.76554896 -295.48726278 0.06653338 0.11712756 0.13D-01 0.10D-01 1 1 0.08 0.05\n",
" 2 1.13928038 -0.75092043 -295.47263425 0.01462853 -0.03194630 0.32D-03 0.59D-03 2 2 0.13 0.05\n",
" 3 1.14634878 -0.75161717 -295.47333099 -0.00069674 -0.00154919 0.46D-03 0.71D-04 3 3 0.17 0.05\n",
" 4 1.15145997 -0.75113556 -295.47284938 0.00048161 -0.00161120 0.72D-04 0.18D-04 4 4 0.22 0.05\n",
" 5 1.15545560 -0.75116325 -295.47287707 -0.00002769 -0.00078446 0.22D-04 0.32D-05 5 5 0.27 0.05\n",
" 6 1.15722745 -0.75111120 -295.47282502 0.00005205 -0.00015553 0.42D-05 0.11D-05 6 6 0.32 0.05\n",
" 7 1.15803965 -0.75108221 -295.47279603 0.00002899 -0.00004496 0.13D-05 0.23D-06 6 1 0.37 0.05\n",
" 8 1.15835252 -0.75108563 -295.47279945 -0.00000342 -0.00006040 0.25D-06 0.57D-07 6 2 0.42 0.05\n",
" 9 1.15837887 -0.75109428 -295.47280810 -0.00000865 0.00001992 0.46D-07 0.69D-08 6 4 0.47 0.05\n",
" 10 1.15842009 -0.75109574 -295.47280956 -0.00000147 -0.00001440 0.74D-08 0.13D-08 6 3 0.52 0.05\n",
" 11 1.15842006 -0.75109805 -295.47281187 -0.00000230 0.00000154 0.68D-09 0.29D-09 6 5 0.57 0.05\n",
" 12 1.15841777 -0.75109822 -295.47281204 -0.00000017 -0.00000034 0.21D-09 0.26D-10 6 6 0.62 0.05\n",
" 13 1.15841455 -0.75109891 -295.47281273 -0.00000069 0.00000077 0.10D-10 0.51D-11 6 2 0.67 0.05\n",
" 14 1.15841314 -0.75109894 -295.47281276 -0.00000003 0.00000028 0.19D-11 0.31D-12 6 1 0.72 0.05\n",
" 15 1.15841280 -0.75109899 -295.47281281 -0.00000005 0.00000003 0.26D-12 0.11D-12 6 4 0.77 0.05\n",
" 16 1.15841259 -0.75109899 -295.47281281 -0.00000001 0.00000001 0.39D-13 0.69D-14 6 6 0.82 0.05\n",
" 17 1.15841255 -0.75109900 -295.47281282 -0.00000000 0.00000000 0.23D-14 0.21D-14 6 3 0.87 0.05\n",
" 18 1.15841254 -0.75109899 -295.47281281 0.00000000 -0.00000000 0.85D-15 0.22D-15 6 5 0.92 0.05\n",
" 19 1.15841253 -0.75109899 -295.47281282 -0.00000000 0.00000000 0.93D-16 0.80D-16 6 2 0.97 0.05\n",
" 20 1.15841252 -0.75109899 -295.47281281 0.00000000 -0.00000000 0.22D-16 0.94D-17 6 4 1.02 0.05\n",
" 21 1.15841252 -0.75109899 -295.47281282 -0.00000000 0.00000000 0.19D-17 0.14D-17 6 1 1.06 0.05\n",
" 22 1.15841252 -0.75109899 -295.47281282 0.00000000 0.00000000 0.38D-18 0.17D-18 6 6 1.11 0.05\n",
" 23 1.15841252 -0.75109899 -295.47281282 -0.00000000 -0.00000000 0.54D-19 0.31D-19 6 3 1.16 0.05\n",
" 24 1.15841252 -0.75109899 -295.47281282 0.00000000 -0.00000000 0.14D-19 0.40D-20 6 4 1.21 0.05\n",
" 25 1.15841252 -0.75109899 -295.47281282 0.00000000 -0.00000000 0.30D-20 0.65D-21 6 5 1.26 0.05\n",
" 26 1.15841252 -0.75109899 -295.47281282 -0.00000000 0.00000000 0.43D-21 0.14D-21 6 2 1.31 0.05\n",
" 27 1.15841252 -0.75109899 -295.47281282 -0.00000000 0.00000000 0.14D-21 0.26D-22 6 1 1.36 0.05\n",
" 28 1.15841252 -0.75109899 -295.47281282 -0.00000000 0.00000000 0.37D-22 0.83D-23 6 6 1.41 0.05\n",
" 29 1.15841252 -0.75109899 -295.47281282 -0.00000000 -0.00000000 0.48D-23 0.98D-24 6 5 1.46 0.05\n",
" 30 1.15841252 -0.75109899 -295.47281282 0.00000000 -0.00000000 0.81D-24 0.16D-24 6 3 1.51 0.05\n",
" 31 1.15841252 -0.75109899 -295.47281282 0.00000000 0.00000000 0.13D-24 0.27D-25 6 4 1.56 0.05\n",
" 32 1.15841252 -0.75109899 -295.47281282 0.00000000 0.00000000 0.63D-25 0.16D-25 6 2 1.61 0.05\n",
"\n",
" Norm of t1 vector: 0.14852227 S-energy: 0.00005096 T1 diagnostic: 0.02475371\n",
" D1 diagnostic: 0.06339870\n",
" D2 diagnostic: 0.17076870 (internal)\n",
"\n",
" Doubles amplitudes (print threshold = 0.500E-01):\n",
"\n",
" I J SYM. A SYM. B A B T(IJ, AB)\n",
"\n",
" 4 4 1 1 1 1 -0.05248889\n",
"\n",
" Largest off-diagonal element in interal block of Fock matrix: 0.16D-01\n",
" Largest off-diagonal element in external block of Fock matrix: 0.13D-01\n",
"\n",
" Block diagonalizing Fock operator\n",
"\n",
" Total CPU time for triples: 0.43 sec\n",
"\n",
"\n",
" RESULTS\n",
" =======\n",
"\n",
" Reference energy -294.721713820448\n",
" CCSD singlet pair energy -0.401252806006\n",
" CCSD triplet pair energy -0.349897145423\n",
" CCSD correlation energy -0.751098994604\n",
"\n",
" Triples (T) contribution -0.030274380388\n",
" Total correlation energy -0.781373374993\n",
"\n",
" CCSD total energy -295.472812815052\n",
" CCSD[T] energy -295.507805866930\n",
" CCSD-T energy -295.502254226775\n",
" !CCSD(T) total energy -295.503087195440\n",
"\n",
" Timing summary (sec):\n",
"\n",
" STEP CPU(USER) SYS CPU(TOT) WALL\n",
" Transformation 0.04 0.02 0.06 0.06\n",
" CCSD iterations 1.60 0.14 1.74 1.75\n",
" Triples 0.43 0.01 0.44 0.44\n",
"\n",
" Program statistics:\n",
"\n",
" Available memory in ccsd: 31999669\n",
" Min. memory needed in ccsd: 202880\n",
" Max. memory used in ccsd: 254737\n",
" Max. memory used in cckext: 294507 (32 integral passes)\n",
"\n",
"\n",
"\n",
" **********************************************************************************************************************************\n",
" DATASETS * FILE NREC LENGTH (MB) RECORD NAMES\n",
" 1 21 48.26 500 610 700 900 950 970 1000 129 960 1100 \n",
" VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S \n",
" 1400 1410 1420 1200 1210 1080 1700 1600 1650 1300 \n",
" T V ECP H0 H01 AOSYM OPER SMH MOLCAS ERIS \n",
" 1380 \n",
" JKOP \n",
"\n",
" 2 5 0.60 700 1000 520 2100 2101 \n",
" GEOM BASIS MCVARS RHF RHF \n",
"\n",
" PROGRAMS * TOTAL CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF\n",
" CPU TIMES * 19.98 2.09 0.04 2.07 0.04 2.18 0.04 2.18 0.05 2.08 0.05\n",
" REAL TIME * 21.80 SEC\n",
" DISK USED * 71.91 MB\n",
" **********************************************************************************************************************************\n",
" SETTING ECCSD(9) = -295.47281282 AU \n",
" SETTING ECCSDT(9) = -295.50308720 AU \n",
"\n",
" DO I = 10.00000000 \n",
"\n",
"\n",
" Program * Restricted Hartree-Fock\n",
"\n",
" Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL \n",
"\n",
" Initial occupancy: 7 3 3 1\n",
"\n",
" NELEC= 28 SYM=1 MS2= 0 THRE=1.0D-12 THRD=1.0D-06 THRG=1.0D-06 HFMA2=F DIIS_START=2 DIIS_MAX=10 DIIS_INCORE=F\n",
"\n",
" Level shifts: 0.00 (CLOSED) 0.00 (OPEN) 0.30 (GAP_MIN)\n",
"\n",
" ITER ETOT DE GRAD DDIFF DIIS NEXP TIME(IT) TIME(TOT) DIAG\n",
" 1 -294.65047287 -294.65047287 0.00D+00 0.22D+00 0 0 0.00 0.00 start\n",
" 2 -294.63466052 0.01581235 0.16D-01 0.77D-01 1 0 0.01 0.01 diag\n",
" 3 -294.71648588 -0.08182536 0.29D-01 0.14D-01 2 0 0.00 0.01 diag\n",
" 4 -294.71874722 -0.00226134 0.48D-02 0.63D-02 0 0 0.01 0.02 diag\n",
"\n",
" ?No convergence in rhfpr\n",
"\n",
" Final occupancy: 7 3 3 1\n",
"\n",
" !RHF STATE 1.1 Energy -294.718747220036\n",
" RHF One-electron energy -661.006201938794\n",
" RHF Two-electron energy 280.787454718757\n",
" RHF Kinetic energy 232.439016583474\n",
" RHF Nuclear energy 85.500000000000\n",
" RHF Virial quotient -1.267940088338\n",
"\n",
" !RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.39486011\n",
" Dipole moment /Debye 0.00000000 0.00000000 -1.00363429\n",
"\n",
" Orbital energies:\n",
"\n",
" 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1\n",
" -26.436191 -5.519255 -3.814021 -1.708753 -0.925149 -0.684183 -0.323783 0.064380 0.115093\n",
"\n",
" 1.2 2.2 3.2 4.2 5.2\n",
" -3.663044 -1.031542 -0.531191 0.084103 0.296726\n",
"\n",
" 1.3 2.3 3.3 4.3 5.3\n",
" -3.663044 -1.031542 -0.531191 0.084103 0.296726\n",
"\n",
" 1.4 2.4 3.4\n",
" -0.684183 0.514484 1.999275\n",
"\n",
"\n",
" HOMO 7.1 -0.323783 = -8.8106eV\n",
" LUMO 8.1 0.064380 = 1.7519eV\n",
" LUMO-HOMO 0.388162 = 10.5624eV\n",
"\n",
" Orbitals saved in record 2101.2\n",
"\n",
"\n",
" **********************************************************************************************************************************\n",
" DATASETS * FILE NREC LENGTH (MB) RECORD NAMES\n",
" 1 21 48.26 500 610 700 900 950 970 1000 129 960 1100 \n",
" VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S \n",
" 1400 1410 1420 1200 1210 1080 1700 1600 1650 1300 \n",
" T V ECP H0 H01 AOSYM OPER SMH MOLCAS ERIS \n",
" 1380 \n",
" JKOP \n",
"\n",
" 2 5 0.60 700 1000 520 2100 2101 \n",
" GEOM BASIS MCVARS RHF RHF \n",
"\n",
" PROGRAMS * TOTAL RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T)\n",
" CPU TIMES * 20.01 0.03 2.09 0.04 2.07 0.04 2.18 0.04 2.18 0.05 2.08\n",
" REAL TIME * 21.83 SEC\n",
" DISK USED * 71.91 MB\n",
" **********************************************************************************************************************************\n",
" SETTING ERHF(10) = -294.71874722 AU \n",
"\n",
"\n",
" PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992\n",
"\n",
"\n",
" Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-14\n",
"\n",
" CCSD(T) terms to be evaluated (factor= 1.000)\n",
"\n",
"\n",
" Number of core orbitals: 5 ( 3 1 1 0 )\n",
" Number of closed-shell orbitals: 9 ( 4 2 2 1 )\n",
" Number of external orbitals: 79 ( 31 19 19 10 )\n",
"\n",
" Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1)\n",
" ? Warning\n",
" ? RHF not converged\n",
" ? The problem occurs in check_dump_status\n",
"\n",
" Number of N-1 electron functions: 9\n",
" Number of N-2 electron functions: 45\n",
" Number of singly external CSFs: 210\n",
" Number of doubly external CSFs: 64539\n",
" Total number of CSFs: 64750\n",
"\n",
" Length of J-op integral file: 0.00 MB\n",
" Length of K-op integral file: 0.21 MB\n",
" Length of 3-ext integral record: 0.00 MB\n",
"\n",
" Memory could be reduced to 1.67 Mwords without degradation in triples\n",
"\n",
" Integral transformation finished. Total CPU: 0.03 sec, npass= 1 Memory used: 0.37 MW\n",
"\n",
" Reference energy: -294.71874722\n",
"\n",
" MP2 singlet pair energy: -0.41353716\n",
" MP2 triplet pair energy: -0.42477119\n",
" MP2 correlation energy: -0.83830835\n",
" MP2 total energy: -295.55705557\n",
"\n",
" SCS-MP2 correlation energy: -0.76054667 (PS= 1.200000 PT= 0.333333)\n",
" SCS-MP2 total energy: -295.47929389\n",
"\n",
" ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT\n",
" 1 1.12775074 -0.77139250 -295.49013972 0.06691585 0.12101876 0.17D-01 0.11D-01 1 1 0.08 0.05\n",
" 2 1.14169192 -0.75472178 -295.47346900 0.01667072 -0.03314898 0.33D-03 0.65D-03 2 2 0.13 0.05\n",
" 3 1.14958071 -0.75528915 -295.47403637 -0.00056737 -0.00159935 0.54D-03 0.77D-04 3 3 0.18 0.05\n",
" 4 1.15466075 -0.75457348 -295.47332070 0.00071567 -0.00147589 0.65D-04 0.18D-04 4 4 0.23 0.05\n",
" 5 1.15830509 -0.75452419 -295.47327141 0.00004929 -0.00075187 0.16D-04 0.26D-05 5 5 0.28 0.05\n",
" 6 1.15957193 -0.75445613 -295.47320335 0.00006806 -0.00009733 0.23D-05 0.73D-06 6 6 0.33 0.05\n",
" 7 1.16015937 -0.75438730 -295.47313452 0.00006884 -0.00004228 0.87D-06 0.14D-06 6 3 0.38 0.05\n",
" 8 1.16022279 -0.75441115 -295.47315837 -0.00002385 0.00002145 0.18D-06 0.25D-07 6 1 0.43 0.05\n",
" 9 1.16028264 -0.75441013 -295.47315735 0.00000102 -0.00001529 0.44D-07 0.52D-08 6 2 0.48 0.05\n",
" 10 1.16030497 -0.75441079 -295.47315801 -0.00000066 -0.00000808 0.65D-08 0.15D-08 6 5 0.53 0.05\n",
" 11 1.16032015 -0.75441064 -295.47315786 0.00000015 -0.00000317 0.86D-09 0.27D-09 6 4 0.58 0.05\n",
" 12 1.16032275 -0.75441073 -295.47315795 -0.00000008 -0.00000150 0.98D-10 0.34D-10 6 6 0.63 0.06\n",
" 13 1.16032205 -0.75441107 -295.47315829 -0.00000034 0.00000042 0.24D-10 0.62D-11 6 3 0.68 0.06\n",
" 14 1.16032030 -0.75441113 -295.47315835 -0.00000007 0.00000005 0.65D-11 0.12D-11 6 2 0.73 0.06\n",
" 15 1.16031947 -0.75441125 -295.47315847 -0.00000012 0.00000008 0.39D-12 0.21D-12 6 1 0.78 0.06\n",
" 16 1.16031916 -0.75441127 -295.47315849 -0.00000002 0.00000006 0.63D-13 0.31D-13 6 4 0.83 0.06\n",
" 17 1.16031908 -0.75441127 -295.47315849 -0.00000000 -0.00000000 0.48D-14 0.37D-14 6 5 0.87 0.06\n",
" 18 1.16031905 -0.75441127 -295.47315849 -0.00000000 0.00000000 0.42D-15 0.35D-15 6 6 0.92 0.05\n",
" 19 1.16031904 -0.75441127 -295.47315849 -0.00000000 0.00000000 0.83D-16 0.51D-16 6 3 0.97 0.05\n",
" 20 1.16031904 -0.75441127 -295.47315849 0.00000000 -0.00000000 0.11D-16 0.53D-17 6 2 1.02 0.05\n",
" 21 1.16031904 -0.75441127 -295.47315849 -0.00000000 0.00000000 0.10D-17 0.12D-17 6 1 1.07 0.05\n",
" 22 1.16031904 -0.75441127 -295.47315849 0.00000000 0.00000000 0.57D-18 0.13D-18 6 4 1.12 0.05\n",
" 23 1.16031904 -0.75441127 -295.47315849 -0.00000000 0.00000000 0.69D-19 0.20D-19 6 5 1.18 0.06\n",
" 24 1.16031904 -0.75441127 -295.47315849 -0.00000000 0.00000000 0.15D-19 0.48D-20 6 6 1.23 0.06\n",
" 25 1.16031904 -0.75441127 -295.47315849 -0.00000000 -0.00000000 0.43D-20 0.12D-20 6 5 1.28 0.06\n",
" 26 1.16031904 -0.75441127 -295.47315849 -0.00000000 0.00000000 0.28D-21 0.33D-22 6 3 1.32 0.06\n",
" 27 1.16031904 -0.75441127 -295.47315849 -0.00000000 -0.00000000 0.83D-22 0.12D-22 6 2 1.37 0.06\n",
" 28 1.16031904 -0.75441127 -295.47315849 -0.00000000 0.00000000 0.28D-22 0.47D-23 6 1 1.42 0.05\n",
" 29 1.16031904 -0.75441127 -295.47315849 0.00000000 -0.00000000 0.63D-23 0.14D-23 6 4 1.47 0.05\n",
" 30 1.16031904 -0.75441127 -295.47315849 -0.00000000 0.00000000 0.12D-23 0.20D-24 6 6 1.52 0.05\n",
" 31 1.16031904 -0.75441127 -295.47315849 0.00000000 -0.00000000 0.18D-24 0.79D-25 6 3 1.57 0.05\n",
" 32 1.16031904 -0.75441127 -295.47315849 0.00000000 0.00000000 0.60D-25 0.17D-25 6 5 1.62 0.05\n",
"\n",
" Norm of t1 vector: 0.15829849 S-energy: -0.00403249 T1 diagnostic: 0.02638308\n",
" D1 diagnostic: 0.06844120\n",
" D2 diagnostic: 0.17096773 (internal)\n",
"\n",
" Singles amplitudes (print threshold = 0.500E-01):\n",
"\n",
" I SYM. A A T(IA)\n",
"\n",
" 6 2 1 -0.05239931\n",
" 8 3 1 -0.05239931\n",
"\n",
" Doubles amplitudes (print threshold = 0.500E-01):\n",
"\n",
" I J SYM. A SYM. B A B T(IJ, AB)\n",
"\n",
" 4 4 1 1 1 1 -0.05486278\n",
"\n",
" Largest off-diagonal element in interal block of Fock matrix: 0.13D-01\n",
" Largest off-diagonal element in external block of Fock matrix: 0.19D-01\n",
"\n",
" Block diagonalizing Fock operator\n",
"\n",
" Total CPU time for triples: 0.41 sec\n",
"\n",
"\n",
" RESULTS\n",
" =======\n",
"\n",
" Reference energy -294.718747220037\n",
" CCSD singlet pair energy -0.401047252859\n",
" CCSD triplet pair energy -0.349331533448\n",
" CCSD correlation energy -0.754411273348\n",
"\n",
" Triples (T) contribution -0.030158535229\n",
" Total correlation energy -0.784569808578\n",
"\n",
" CCSD total energy -295.473158493385\n",
" CCSD[T] energy -295.509061747106\n",
" CCSD-T energy -295.502168159348\n",
" !CCSD(T) total energy -295.503317028614\n",
"\n",
" Timing summary (sec):\n",
"\n",
" STEP CPU(USER) SYS CPU(TOT) WALL\n",
" Transformation 0.06 0.02 0.08 0.06\n",
" CCSD iterations 1.60 0.14 1.74 1.77\n",
" Triples 0.41 0.01 0.42 0.43\n",
"\n",
" Program statistics:\n",
"\n",
" Available memory in ccsd: 31999669\n",
" Min. memory needed in ccsd: 202880\n",
" Max. memory used in ccsd: 254737\n",
" Max. memory used in cckext: 294507 (32 integral passes)\n",
"\n",
"\n",
"\n",
" **********************************************************************************************************************************\n",
" DATASETS * FILE NREC LENGTH (MB) RECORD NAMES\n",
" 1 21 48.26 500 610 700 900 950 970 1000 129 960 1100 \n",
" VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S \n",
" 1400 1410 1420 1200 1210 1080 1700 1600 1650 1300 \n",
" T V ECP H0 H01 AOSYM OPER SMH MOLCAS ERIS \n",
" 1380 \n",
" JKOP \n",
"\n",
" 2 5 0.60 700 1000 520 2100 2101 \n",
" GEOM BASIS MCVARS RHF RHF \n",
"\n",
" PROGRAMS * TOTAL CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF\n",
" CPU TIMES * 22.09 2.08 0.03 2.09 0.04 2.07 0.04 2.18 0.04 2.18 0.05\n",
" REAL TIME * 24.11 SEC\n",
" DISK USED * 71.91 MB\n",
" **********************************************************************************************************************************\n",
" SETTING ECCSD(10) = -295.47315849 AU \n",
" SETTING ECCSDT(10) = -295.50331703 AU \n",
"\n",
" DO I = 11.00000000 \n",
"\n",
"\n",
" Program * Restricted Hartree-Fock\n",
"\n",
" Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL \n",
"\n",
" Initial occupancy: 7 3 3 1\n",
"\n",
" NELEC= 28 SYM=1 MS2= 0 THRE=1.0D-12 THRD=1.0D-06 THRG=1.0D-06 HFMA2=F DIIS_START=2 DIIS_MAX=10 DIIS_INCORE=F\n",
"\n",
" Level shifts: 0.00 (CLOSED) 0.00 (OPEN) 0.30 (GAP_MIN)\n",
"\n",
" ITER ETOT DE GRAD DDIFF DIIS NEXP TIME(IT) TIME(TOT) DIAG\n",
" 1 -294.65047287 -294.65047287 0.00D+00 0.22D+00 0 0 0.00 0.00 start\n",
" 2 -294.63466052 0.01581235 0.16D-01 0.77D-01 1 0 0.01 0.01 diag\n",
" 3 -294.57931834 0.05534218 0.29D-01 0.37D-01 0 0 0.00 0.01 diag\n",
"\n",
" ?No convergence in rhfpr\n",
"\n",
" Final occupancy: 7 3 3 1\n",
"\n",
" !RHF STATE 1.1 Energy -294.579318340745\n",
" RHF One-electron energy -667.377442360830\n",
" RHF Two-electron energy 287.298124020085\n",
" RHF Kinetic energy 239.820134389190\n",
" RHF Nuclear energy 85.500000000000\n",
" RHF Virial quotient -1.228334389400\n",
"\n",
" !RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.65489276\n",
" Dipole moment /Debye 0.00000000 0.00000000 -1.66457135\n",
"\n",
" Orbital energies:\n",
"\n",
" 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1\n",
" -26.602202 -5.781643 -4.059274 -1.834481 -1.064902 -0.895500 -0.398793 0.033375 0.102520\n",
"\n",
" 1.2 2.2 3.2 4.2 5.2\n",
" -3.910876 -1.185083 -0.683123 0.076353 0.273600\n",
"\n",
" 1.3 2.3 3.3 4.3 5.3\n",
" -3.910876 -1.185083 -0.683123 0.076353 0.273600\n",
"\n",
" 1.4 2.4 3.4\n",
" -0.895500 0.490513 1.908226\n",
"\n",
"\n",
" HOMO 7.1 -0.398793 = -10.8517eV\n",
" LUMO 8.1 0.033375 = 0.9082eV\n",
" LUMO-HOMO 0.432169 = 11.7599eV\n",
"\n",
" Orbitals saved in record 2101.2\n",
"\n",
"\n",
" **********************************************************************************************************************************\n",
" DATASETS * FILE NREC LENGTH (MB) RECORD NAMES\n",
" 1 21 48.26 500 610 700 900 950 970 1000 129 960 1100 \n",
" VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S \n",
" 1400 1410 1420 1200 1210 1080 1700 1600 1650 1300 \n",
" T V ECP H0 H01 AOSYM OPER SMH MOLCAS ERIS \n",
" 1380 \n",
" JKOP \n",
"\n",
" 2 5 0.60 700 1000 520 2100 2101 \n",
" GEOM BASIS MCVARS RHF RHF \n",
"\n",
" PROGRAMS * TOTAL RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T)\n",
" CPU TIMES * 22.12 0.02 2.08 0.03 2.09 0.04 2.07 0.04 2.18 0.04 2.18\n",
" REAL TIME * 24.14 SEC\n",
" DISK USED * 71.91 MB\n",
" **********************************************************************************************************************************\n",
" SETTING ERHF(11) = -294.57931834 AU \n",
"\n",
"\n",
" PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992\n",
"\n",
"\n",
" Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-14\n",
"\n",
" CCSD(T) terms to be evaluated (factor= 1.000)\n",
"\n",
"\n",
" Number of core orbitals: 5 ( 3 1 1 0 )\n",
" Number of closed-shell orbitals: 9 ( 4 2 2 1 )\n",
" Number of external orbitals: 79 ( 31 19 19 10 )\n",
"\n",
" Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1)\n",
" ? Warning\n",
" ? RHF not converged\n",
" ? The problem occurs in check_dump_status\n",
"\n",
" Number of N-1 electron functions: 9\n",
" Number of N-2 electron functions: 45\n",
" Number of singly external CSFs: 210\n",
" Number of doubly external CSFs: 64539\n",
" Total number of CSFs: 64750\n",
"\n",
" Length of J-op integral file: 0.00 MB\n",
" Length of K-op integral file: 0.21 MB\n",
" Length of 3-ext integral record: 0.00 MB\n",
"\n",
" Memory could be reduced to 1.67 Mwords without degradation in triples\n",
"\n",
" Integral transformation finished. Total CPU: 0.03 sec, npass= 1 Memory used: 0.37 MW\n",
"\n",
" Reference energy: -294.57931834\n",
"\n",
" MP2 singlet pair energy: -0.43605970\n",
" MP2 triplet pair energy: -0.44419292\n",
" MP2 correlation energy: -0.88025263\n",
" MP2 total energy: -295.45957097\n",
"\n",
" SCS-MP2 correlation energy: -0.79965835 (PS= 1.200000 PT= 0.333333)\n",
" SCS-MP2 total energy: -295.37897669\n",
"\n",
" ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT\n",
" 1 1.21452550 -0.92891297 -295.50823131 -0.04866035 0.02896051 0.12D+00 0.26D-01 0 0 0.07 0.05\n",
" 2 1.22749953 -0.88997763 -295.46929597 0.03893534 -0.05773219 0.59D-02 0.14D-01 1 1 0.12 0.05\n",
" 3 1.24301788 -0.89911702 -295.47843536 -0.00913940 0.01963553 0.32D-02 0.46D-03 2 2 0.17 0.05\n",
" 4 1.25207908 -0.89725101 -295.47656935 0.00186601 -0.00364279 0.59D-03 0.11D-03 3 3 0.23 0.05\n",
" 5 1.26453939 -0.89539642 -295.47471476 0.00185459 -0.00197094 0.10D-03 0.27D-04 4 4 0.28 0.05\n",
" 6 1.26915500 -0.89509706 -295.47441540 0.00029936 -0.00016038 0.97D-05 0.38D-05 5 5 0.33 0.05\n",
" 7 1.27050329 -0.89520013 -295.47451847 -0.00010307 -0.00005827 0.19D-05 0.50D-06 6 6 0.37 0.05\n",
" 8 1.27078461 -0.89514473 -295.47446307 0.00005540 0.00002647 0.77D-06 0.19D-06 6 3 0.42 0.05\n",
" 9 1.27092552 -0.89514961 -295.47446795 -0.00000488 0.00001934 0.28D-06 0.67D-07 6 4 0.47 0.05\n",
" 10 1.27091208 -0.89515159 -295.47446993 -0.00000199 0.00000786 0.57D-07 0.11D-07 6 2 0.52 0.05\n",
" 11 1.27087074 -0.89515595 -295.47447429 -0.00000435 0.00001793 0.67D-08 0.27D-08 6 1 0.57 0.05\n",
" 12 1.27087139 -0.89515322 -295.47447156 0.00000272 -0.00000237 0.19D-08 0.54D-09 6 5 0.62 0.05\n",
" 13 1.27087646 -0.89515367 -295.47447201 -0.00000045 0.00000052 0.37D-09 0.12D-09 6 6 0.67 0.05\n",
" 14 1.27088017 -0.89515215 -295.47447049 0.00000153 -0.00000010 0.50D-10 0.21D-10 6 3 0.72 0.05\n",
" 15 1.27088288 -0.89515221 -295.47447055 -0.00000007 -0.00000050 0.19D-10 0.62D-11 6 4 0.77 0.05\n",
" 16 1.27088393 -0.89515207 -295.47447041 0.00000014 0.00000004 0.62D-11 0.13D-11 6 2 0.82 0.05\n",
" 17 1.27088470 -0.89515196 -295.47447031 0.00000010 -0.00000001 0.20D-11 0.48D-12 6 1 0.87 0.05\n",
" 18 1.27088510 -0.89515194 -295.47447028 0.00000003 0.00000003 0.97D-13 0.97D-13 6 6 0.92 0.05\n",
" 19 1.27088514 -0.89515193 -295.47447027 0.00000000 0.00000001 0.15D-13 0.86D-14 6 5 0.97 0.05\n",
" 20 1.27088517 -0.89515193 -295.47447027 0.00000000 0.00000001 0.25D-14 0.11D-14 6 3 1.01 0.05\n",
" 21 1.27088518 -0.89515193 -295.47447027 0.00000000 -0.00000000 0.55D-15 0.44D-15 6 2 1.06 0.05\n",
" 22 1.27088518 -0.89515193 -295.47447027 -0.00000000 0.00000000 0.12D-15 0.46D-16 6 4 1.11 0.05\n",
" 23 1.27088519 -0.89515193 -295.47447027 0.00000000 0.00000000 0.18D-16 0.60D-17 6 1 1.16 0.05\n",
" 24 1.27088519 -0.89515193 -295.47447027 0.00000000 -0.00000000 0.59D-17 0.17D-17 6 6 1.21 0.05\n",
" 25 1.27088519 -0.89515193 -295.47447027 0.00000000 -0.00000000 0.85D-18 0.31D-18 6 5 1.26 0.05\n",
" 26 1.27088519 -0.89515193 -295.47447027 0.00000000 0.00000000 0.30D-18 0.67D-19 6 3 1.31 0.05\n",
" 27 1.27088519 -0.89515193 -295.47447027 0.00000000 -0.00000000 0.28D-19 0.17D-19 6 4 1.35 0.05\n",
" 28 1.27088519 -0.89515193 -295.47447027 0.00000000 0.00000000 0.58D-20 0.16D-20 6 2 1.40 0.05\n",
" 29 1.27088519 -0.89515193 -295.47447027 0.00000000 0.00000000 0.90D-21 0.21D-21 6 1 1.45 0.05\n",
" 30 1.27088519 -0.89515193 -295.47447027 0.00000000 -0.00000000 0.23D-21 0.12D-21 6 4 1.50 0.05\n",
" 31 1.27088519 -0.89515193 -295.47447027 0.00000000 0.00000000 0.40D-22 0.23D-22 6 6 1.55 0.05\n",
" 32 1.27088519 -0.89515193 -295.47447027 0.00000000 0.00000000 0.31D-23 0.22D-23 6 5 1.60 0.05\n",
" 33 1.27088519 -0.89515193 -295.47447027 0.00000000 -0.00000000 0.79D-24 0.47D-24 6 3 1.65 0.05\n",
" 34 1.27088519 -0.89515193 -295.47447027 0.00000000 -0.00000000 0.15D-24 0.71D-25 6 1 1.70 0.05\n",
" 35 1.27088519 -0.89515193 -295.47447027 0.00000000 0.00000000 0.56D-25 0.16D-25 6 2 1.75 0.05\n",
" 36 1.27088519 -0.89515193 -295.47447027 0.00000000 -0.00000000 0.29D-25 0.77D-26 6 3 1.80 0.05\n",
"\n",
" Norm of t1 vector: 0.38567201 S-energy: -0.18968766 T1 diagnostic: 0.06427867\n",
" D1 diagnostic: 0.14947274\n",
" D2 diagnostic: 0.18113933 (internal)\n",
"\n",
" Singles amplitudes (print threshold = 0.500E-01):\n",
"\n",
" I SYM. A A T(IA)\n",
"\n",
" 3 1 5 0.06749289\n",
" 4 1 1 0.13304262\n",
" 6 2 1 -0.09546884\n",
" 6 2 2 -0.07127354\n",
" 8 3 1 -0.09546884\n",
" 8 3 2 -0.07127354\n",
" 9 4 1 0.06749289\n",
"\n",
" Doubles amplitudes (print threshold = 0.500E-01):\n",
"\n",
" I J SYM. A SYM. B A B T(IJ, AB)\n",
"\n",
" 4 4 1 1 1 1 -0.07521724\n",
"\n",
" Largest off-diagonal element in interal block of Fock matrix: 0.17D+00\n",
" Largest off-diagonal element in external block of Fock matrix: 0.17D+00\n",
"\n",
" Block diagonalizing Fock operator\n",
"\n",
" Total CPU time for triples: 0.42 sec\n",
"\n",
"\n",
" RESULTS\n",
" =======\n",
"\n",
" Reference energy -294.579318340745\n",
" CCSD singlet pair energy -0.384071857779\n",
" CCSD triplet pair energy -0.321392409131\n",
" CCSD correlation energy -0.895151929020\n",
"\n",
" Triples (T) contribution -0.026196872982\n",
" Total correlation energy -0.921348802002\n",
"\n",
" CCSD total energy -295.474470269765\n",
" CCSD[T] energy -295.523313265990\n",
" CCSD-T energy -295.493435157924\n",
" !CCSD(T) total energy -295.500667142747\n",
"\n",
" Timing summary (sec):\n",
"\n",
" STEP CPU(USER) SYS CPU(TOT) WALL\n",
" Transformation 0.06 0.00 0.06 0.06\n",
" CCSD iterations 1.77 0.17 1.94 1.96\n",
" Triples 0.42 0.01 0.43 0.43\n",
"\n",
" Program statistics:\n",
"\n",
" Available memory in ccsd: 31999669\n",
" Min. memory needed in ccsd: 202880\n",
" Max. memory used in ccsd: 254737\n",
" Max. memory used in cckext: 294507 (36 integral passes)\n",
"\n",
"\n",
"\n",
" **********************************************************************************************************************************\n",
" DATASETS * FILE NREC LENGTH (MB) RECORD NAMES\n",
" 1 21 48.26 500 610 700 900 950 970 1000 129 960 1100 \n",
" VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S \n",
" 1400 1410 1420 1200 1210 1080 1700 1600 1650 1300 \n",
" T V ECP H0 H01 AOSYM OPER SMH MOLCAS ERIS \n",
" 1380 \n",
" JKOP \n",
"\n",
" 2 5 0.60 700 1000 520 2100 2101 \n",
" GEOM BASIS MCVARS RHF RHF \n",
"\n",
" PROGRAMS * TOTAL CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF\n",
" CPU TIMES * 24.39 2.27 0.02 2.08 0.03 2.09 0.04 2.07 0.04 2.18 0.04\n",
" REAL TIME * 26.61 SEC\n",
" DISK USED * 71.91 MB\n",
" **********************************************************************************************************************************\n",
" SETTING ECCSD(11) = -295.47447027 AU \n",
" SETTING ECCSDT(11) = -295.50066714 AU \n",
"\n",
" DO I = 12.00000000 \n",
"\n",
"\n",
" Program * Restricted Hartree-Fock\n",
"\n",
" Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL \n",
"\n",
" Initial occupancy: 7 3 3 1\n",
"\n",
" NELEC= 28 SYM=1 MS2= 0 THRE=1.0D-12 THRD=1.0D-06 THRG=1.0D-06 HFMA2=F DIIS_START=2 DIIS_MAX=10 DIIS_INCORE=F\n",
"\n",
" Level shifts: 0.00 (CLOSED) 0.00 (OPEN) 0.30 (GAP_MIN)\n",
"\n",
" ITER ETOT DE GRAD DDIFF DIIS NEXP TIME(IT) TIME(TOT) DIAG\n",
" 1 -294.65047287 -294.65047287 0.00D+00 0.22D+00 0 0 0.01 0.01 start\n",
" 2 -294.63466052 0.01581235 0.16D-01 0.77D-01 0 0 0.00 0.01 diag\n",
"\n",
" ?No convergence in rhfpr\n",
"\n",
" Final occupancy: 7 3 3 1\n",
"\n",
" !RHF STATE 1.1 Energy -294.634660520089\n",
" RHF One-electron energy -654.282428272518\n",
" RHF Two-electron energy 274.147767752430\n",
" RHF Kinetic energy 225.077875109139\n",
" RHF Nuclear energy 85.500000000000\n",
" RHF Virial quotient -1.309034308135\n",
"\n",
" !RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.16702492\n",
" Dipole moment /Debye 0.00000000 0.00000000 -0.42453500\n",
"\n",
" Orbital energies:\n",
"\n",
" 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1\n",
" -26.134138 -5.223090 -3.530016 -1.511027 -0.728534 -0.444628 -0.229129 0.076261 0.136767\n",
"\n",
" 1.2 2.2 3.2 4.2 5.2\n",
" -3.384375 -0.827468 -0.320878 0.095238 0.334551\n",
"\n",
" 1.3 2.3 3.3 4.3 5.3\n",
" -3.384375 -0.827468 -0.320878 0.095238 0.334551\n",
"\n",
" 1.4 2.4 3.4\n",
" -0.444628 0.552523 2.138025\n",
"\n",
"\n",
" HOMO 7.1 -0.229129 = -6.2349eV\n",
" LUMO 8.1 0.076261 = 2.0752eV\n",
" LUMO-HOMO 0.305390 = 8.3101eV\n",
"\n",
" Orbitals saved in record 2101.2\n",
"\n",
"\n",
" **********************************************************************************************************************************\n",
" DATASETS * FILE NREC LENGTH (MB) RECORD NAMES\n",
" 1 21 48.26 500 610 700 900 950 970 1000 129 960 1100 \n",
" VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S \n",
" 1400 1410 1420 1200 1210 1080 1700 1600 1650 1300 \n",
" T V ECP H0 H01 AOSYM OPER SMH MOLCAS ERIS \n",
" 1380 \n",
" JKOP \n",
"\n",
" 2 5 0.60 700 1000 520 2100 2101 \n",
" GEOM BASIS MCVARS RHF RHF \n",
"\n",
" PROGRAMS * TOTAL RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T)\n",
" CPU TIMES * 24.40 0.01 2.27 0.02 2.08 0.03 2.09 0.04 2.07 0.04 2.18\n",
" REAL TIME * 26.64 SEC\n",
" DISK USED * 71.91 MB\n",
" **********************************************************************************************************************************\n",
" SETTING ERHF(12) = -294.63466052 AU \n",
"\n",
"\n",
" PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992\n",
"\n",
"\n",
" Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-14\n",
"\n",
" CCSD(T) terms to be evaluated (factor= 1.000)\n",
"\n",
"\n",
" Number of core orbitals: 5 ( 3 1 1 0 )\n",
" Number of closed-shell orbitals: 9 ( 4 2 2 1 )\n",
" Number of external orbitals: 79 ( 31 19 19 10 )\n",
"\n",
" Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1)\n",
" ? Warning\n",
" ? RHF not converged\n",
" ? The problem occurs in check_dump_status\n",
"\n",
" Number of N-1 electron functions: 9\n",
" Number of N-2 electron functions: 45\n",
" Number of singly external CSFs: 210\n",
" Number of doubly external CSFs: 64539\n",
" Total number of CSFs: 64750\n",
"\n",
" Length of J-op integral file: 0.00 MB\n",
" Length of K-op integral file: 0.21 MB\n",
" Length of 3-ext integral record: 0.00 MB\n",
"\n",
" Memory could be reduced to 1.67 Mwords without degradation in triples\n",
"\n",
" Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.37 MW\n",
"\n",
" Reference energy: -294.63466052\n",
"\n",
" MP2 singlet pair energy: -0.39948101\n",
" MP2 triplet pair energy: -0.41576472\n",
" MP2 correlation energy: -0.81524573\n",
" MP2 total energy: -295.44990625\n",
"\n",
" SCS-MP2 correlation energy: -0.73807526 (PS= 1.200000 PT= 0.333333)\n",
" SCS-MP2 total energy: -295.37273578\n",
"\n",
" ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT\n",
" 1 1.13419638 -0.82179036 -295.45645088 -0.00654463 0.01594459 0.23D-01 0.71D-02 0 0 0.07 0.05\n",
" 2 1.14890052 -0.82908848 -295.46374900 -0.00729812 -0.03245909 0.14D-02 0.69D-03 1 1 0.12 0.05\n",
" 3 1.14872850 -0.83007788 -295.46473840 -0.00098940 0.00542425 0.10D-03 0.14D-03 2 2 0.17 0.05\n",
" 4 1.15197672 -0.83018199 -295.46484251 -0.00010411 -0.00309183 0.44D-04 0.25D-04 3 3 0.22 0.05\n",
" 5 1.15372381 -0.83000475 -295.46466527 0.00017724 -0.00050322 0.48D-05 0.35D-05 4 4 0.27 0.05\n",
" 6 1.15437051 -0.83008093 -295.46474145 -0.00007618 -0.00005593 0.16D-05 0.49D-06 5 5 0.31 0.05\n",
" 7 1.15464669 -0.83005820 -295.46471872 0.00002272 -0.00003931 0.71D-06 0.90D-07 6 6 0.36 0.05\n",
" 8 1.15473575 -0.83004635 -295.46470687 0.00001186 -0.00000070 0.24D-06 0.41D-07 6 4 0.41 0.05\n",
" 9 1.15479382 -0.83003934 -295.46469986 0.00000701 -0.00000548 0.72D-07 0.12D-07 6 1 0.46 0.05\n",
" 10 1.15483022 -0.83003263 -295.46469315 0.00000672 0.00000170 0.56D-08 0.20D-08 6 2 0.51 0.05\n",
" 11 1.15484360 -0.83003290 -295.46469342 -0.00000027 -0.00000238 0.57D-09 0.41D-09 6 3 0.56 0.05\n",
" 12 1.15484323 -0.83003203 -295.46469255 0.00000087 0.00000180 0.21D-09 0.70D-10 6 6 0.61 0.05\n",
" 13 1.15484588 -0.83003202 -295.46469254 0.00000001 -0.00000102 0.12D-10 0.12D-10 6 5 0.66 0.05\n",
" 14 1.15484517 -0.83003204 -295.46469256 -0.00000002 0.00000049 0.44D-11 0.13D-11 6 1 0.71 0.05\n",
" 15 1.15484540 -0.83003199 -295.46469251 0.00000004 -0.00000018 0.44D-12 0.18D-12 6 4 0.76 0.05\n",
" 16 1.15484535 -0.83003199 -295.46469251 0.00000000 0.00000005 0.12D-12 0.30D-13 6 2 0.81 0.05\n",
" 17 1.15484538 -0.83003199 -295.46469251 0.00000000 -0.00000002 0.31D-13 0.60D-14 6 3 0.86 0.05\n",
" 18 1.15484538 -0.83003198 -295.46469250 0.00000000 -0.00000000 0.65D-14 0.15D-14 6 6 0.91 0.05\n",
" 19 1.15484538 -0.83003199 -295.46469251 -0.00000000 0.00000000 0.19D-14 0.32D-15 6 1 0.96 0.05\n",
" 20 1.15484537 -0.83003199 -295.46469251 -0.00000000 -0.00000000 0.36D-15 0.57D-16 6 5 1.00 0.05\n",
" 21 1.15484537 -0.83003199 -295.46469251 -0.00000000 0.00000000 0.91D-16 0.15D-16 6 2 1.05 0.05\n",
" 22 1.15484537 -0.83003199 -295.46469251 -0.00000000 0.00000000 0.16D-16 0.56D-17 6 4 1.10 0.05\n",
" 23 1.15484537 -0.83003199 -295.46469251 -0.00000000 -0.00000000 0.37D-17 0.87D-18 6 3 1.15 0.05\n",
" 24 1.15484537 -0.83003199 -295.46469251 -0.00000000 0.00000000 0.60D-18 0.35D-18 6 6 1.20 0.05\n",
" 25 1.15484537 -0.83003199 -295.46469251 -0.00000000 -0.00000000 0.15D-18 0.39D-19 6 1 1.25 0.05\n",
" 26 1.15484537 -0.83003199 -295.46469251 0.00000000 0.00000000 0.45D-19 0.69D-20 6 5 1.30 0.05\n",
" 27 1.15484537 -0.83003199 -295.46469251 -0.00000000 0.00000000 0.59D-20 0.26D-20 6 2 1.35 0.05\n",
" 28 1.15484537 -0.83003199 -295.46469251 0.00000000 0.00000000 0.21D-20 0.33D-21 6 3 1.40 0.05\n",
" 29 1.15484537 -0.83003199 -295.46469251 -0.00000000 0.00000000 0.32D-21 0.82D-22 6 4 1.44 0.05\n",
" 30 1.15484537 -0.83003199 -295.46469251 -0.00000000 0.00000000 0.60D-22 0.17D-22 6 6 1.49 0.05\n",
" 31 1.15484537 -0.83003199 -295.46469251 0.00000000 -0.00000000 0.21D-22 0.34D-23 6 1 1.54 0.05\n",
" 32 1.15484537 -0.83003199 -295.46469251 0.00000000 0.00000000 0.53D-23 0.65D-24 6 5 1.59 0.05\n",
" 33 1.15484537 -0.83003199 -295.46469251 0.00000000 -0.00000000 0.13D-23 0.28D-24 6 3 1.64 0.05\n",
" 34 1.15484537 -0.83003199 -295.46469251 0.00000000 0.00000000 0.20D-24 0.70D-25 6 2 1.69 0.05\n",
"\n",
" Norm of t1 vector: 0.17760222 S-energy: -0.09283327 T1 diagnostic: 0.02960037\n",
" D1 diagnostic: 0.08525574\n",
" D2 diagnostic: 0.16673224 (internal)\n",
"\n",
" Singles amplitudes (print threshold = 0.500E-01):\n",
"\n",
" I SYM. A A T(IA)\n",
"\n",
" 4 1 5 0.05801390\n",
"\n",
" Largest off-diagonal element in interal block of Fock matrix: 0.98D-01\n",
" Largest off-diagonal element in external block of Fock matrix: 0.12D+00\n",
"\n",
" Block diagonalizing Fock operator\n",
"\n",
" Total CPU time for triples: 0.41 sec\n",
"\n",
"\n",
" RESULTS\n",
" =======\n",
"\n",
" Reference energy -294.634660520089\n",
" CCSD singlet pair energy -0.396633096319\n",
" CCSD triplet pair energy -0.340565624175\n",
" CCSD correlation energy -0.830031986364\n",
"\n",
" Triples (T) contribution -0.031196826351\n",
" Total correlation energy -0.861228812715\n",
"\n",
" CCSD total energy -295.464692506454\n",
" CCSD[T] energy -295.495503286371\n",
" CCSD-T energy -295.495717249226\n",
" !CCSD(T) total energy -295.495889332804\n",
"\n",
" Timing summary (sec):\n",
"\n",
" STEP CPU(USER) SYS CPU(TOT) WALL\n",
" Transformation 0.06 0.01 0.07 0.06\n",
" CCSD iterations 1.67 0.15 1.82 1.83\n",
" Triples 0.41 0.01 0.42 0.43\n",
"\n",
" Program statistics:\n",
"\n",
" Available memory in ccsd: 31999669\n",
" Min. memory needed in ccsd: 202880\n",
" Max. memory used in ccsd: 254737\n",
" Max. memory used in cckext: 294507 (34 integral passes)\n",
"\n",
"\n",
"\n",
" **********************************************************************************************************************************\n",
" DATASETS * FILE NREC LENGTH (MB) RECORD NAMES\n",
" 1 21 48.26 500 610 700 900 950 970 1000 129 960 1100 \n",
" VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S \n",
" 1400 1410 1420 1200 1210 1080 1700 1600 1650 1300 \n",
" T V ECP H0 H01 AOSYM OPER SMH MOLCAS ERIS \n",
" 1380 \n",
" JKOP \n",
"\n",
" 2 5 0.60 700 1000 520 2100 2101 \n",
" GEOM BASIS MCVARS RHF RHF \n",
"\n",
" PROGRAMS * TOTAL CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF\n",
" CPU TIMES * 26.57 2.16 0.01 2.27 0.02 2.08 0.03 2.09 0.04 2.07 0.04\n",
" REAL TIME * 28.99 SEC\n",
" DISK USED * 71.91 MB\n",
" **********************************************************************************************************************************\n",
" SETTING ECCSD(12) = -295.46469251 AU \n",
" SETTING ECCSDT(12) = -295.49588933 AU \n",
" HFIT(1:12) = [ 13.00000000 12.00000000 11.00000000 10.00000000 9.00000000 8.00000000\\\\\n",
" 7.00000000 6.00000000 5.00000000 4.00000000 3.00000000 2.00000000] \n",
" ERHF(1:12) = [ -294.72379152 -294.72379152 -294.72379152 -294.72379152 -294.72379139 -294.72378942\\\\\n",
" -294.72372353 -294.72309695 -294.72171382 -294.71874722 -294.57931834 -294.63466052] AU\n",
" ECCSD(1:12) = [ -295.47315250 -295.47315247 -295.47315215 -295.47315251 -295.47314520 -295.47312635\\\\\n",
" -295.47300609 -295.47281765 -295.47281282 -295.47315849 -295.47447027 -295.46469251] AU\n",
" ECCSDT(1:12) = [ -295.50282450 -295.50282450 -295.50282447 -295.50282439 -295.50282492 -295.50282897\\\\\n",
" -295.50285478 -295.50294777 -295.50308720 -295.50331703 -295.50066714 -295.49588933] AU\n",
"\n",
" CCSD(T)/cc-pVTZ-PP energy= -295.495889332804\n",
"\n",
" CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF CCSD(T) RHF-SCF\n",
" -295.49588933 -294.63466052 -295.50066714 -294.57931834 -295.50331703 -294.71874722 -295.50308720 -294.72171382\n",
" **********************************************************************************************************************************\n",
" Molpro calculation terminated with 12 warning(s)\n",
"\n"
]
}
],
"source": [
"print(p.out)"
],
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