----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:31:50 EDT 2013 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sdb1 709627400 192667624 480331176 29% /mnt/disk2 GAMESS temporary binary files will be written to /mnt/disk2/nikita/scr GAMESS supplementary output files will be written to /mnt/disk2/nikita/scr Copying input file exam45.inp to your run's scratch directory... cp tests/standard/exam45.inp /mnt/disk2/nikita/scr/exam45.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam45 -ddi 1 1 PaulDirac -scr /mnt/disk2/nikita/scr Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /mnt/disk2/nikita/gamess/gamess.00.x exam45 ****************************************************** * GAMESS VERSION = 1 MAY 2013 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT INTEL VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, WEI LI, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI NANJING UNIVERSITY: SHUHUA LI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Thu Jun 20 13:31:50 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM45. INPUT CARD>! triples-corrected excited state energies by coupled cluster EOM, INPUT CARD>! from a closed shell ground state. INPUT CARD>! Molecule is CH2, with 43 AOs and 41 MOs in aug-cc-pVDZ basis. INPUT CARD>! INPUT CARD>! a priori, we know that methylene has two valence excited singlet INPUT CARD>! states, 1-B-1 and a second 1-A-1, with the latter being a double INPUT CARD>! excitation from the lowest singlet 1-A-1. INPUT CARD>! INPUT CARD>! reference 1-A-1: FINAL ENERGY= -38.8841290160, in 11 iters INPUT CARD>! reference 1-A-1: MBPT(2) E= -38.9999600236 INPUT CARD>! reference 1-A-1: CCSD ENERGY= -39.0279559403, in 16 iters, T1=0.00998093 INPUT CARD>! reference 1-A-1 lambda equation requires 7 iterations. INPUT CARD>! EOM-CCSD level results are INPUT CARD>! 1-A-1: EOM-CCSD= -38.80419384, 15 iters, R2=0.7535(4**2 -> 5**2) INPUT CARD>! 1-B-1: EOM-CCSD= -38.96328855, 7 iters, R1=0.6169(4**2 -> 4**1,5**1) INPUT CARD>! excited state lambda equations take 10, 7, 6 iterations. INPUT CARD>! the bright state, 1-1A1 to 1B1 at 1.76 eV has EOM-CCSD transition info INPUT CARD>! RIGHT TRANSITION MOM. 0.28097065 0.00000000 0.00000000 INPUT CARD>! LEFT TRANSITION MOM. 0.30086244 0.00000000 0.00000000 INPUT CARD>! DIPOLE STRENGTH 0.08453352 0.00000000 0.00000000 INPUT CARD>! OSCILLATOR STRENGTH 0.00364437 0.00000000 0.00000000 INPUT CARD>! triples corrected energies are INPUT CARD>! g.s.: GROUND STATE CR-CC(2,3),D TOTAL E= -39.0318193002 INPUT CARD>! 1-B-1: CR-EOMCC(2,3) OR CR-EOMCCSD(T)_L E= -38.9658047536 INPUT CARD>! 1-A-1: CR-EOMCC(2,3) OR CR-EOMCCSD(T)_L E= -38.8539785232 INPUT CARD>! with column D just below being the best overal results, INPUT CARD>! SUMMARY OF CR-EOMCC(2,3) RESULTS FOR ALL STATES INPUT CARD>! EXCITATION ENERGIES IN EV, 1 H = 27.211396 EV INPUT CARD>! STATE EOMCCSD (2,3),D (2,3),A (2,3),B (2,3),C INPUT CARD>! B1 1.760 1.796 1.789 1.788 1.796 INPUT CARD>! A1 6.089 4.839 5.134 5.192 4.834 INPUT CARD>! The EOM-CCSD level dipole moment for 2-1A1 is 0.353331 Debye. INPUT CARD>! INPUT CARD> $contrl scftyp=rhf cctyp=cr-eoml runtyp=energy ispher=1 $end INPUT CARD> $system mwords=1 $end INPUT CARD> $basis gbasis=accd $end INPUT CARD> $guess guess=huckel $end INPUT CARD> $ccinp ccprp=.true. $end INPUT CARD> $eominp nstate(1)=1,0,1,0 iroot(1)=1,1 ccprpe=.true. INPUT CARD> minit=1 noact=3 nuact=5 moact(1)=2,3,4, 8,9,10,11,12 $end INPUT CARD> $data INPUT CARD>methyelene...aug-cc-pVDZ basis...excited states...1-1A1 state's MP2 geometry INPUT CARD>Cnv 2 INPUT CARD> INPUT CARD>CARBON 6.0 0.0 0.0 0.0054633173 INPUT CARD>HYDROGEN 1.0 0.0 -0.8669990485 -0.7027316586 INPUT CARD> $end 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=ACCD IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- methyelene...aug-cc-pVDZ basis...excited states...1-1A1 state's MP2 geometry THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z CARBON 6.0 0.0000000000 0.0000000000 0.0103241727 HYDROGEN 1.0 0.0000000000 1.6383906333 -1.3279702777 HYDROGEN 1.0 0.0000000000 -1.6383906333 -1.3279702777 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 CARB 2 HYDR 3 HYDR 1 CARB 0.0000000 1.1194764 * 1.1194764 * 2 HYDR 1.1194764 * 0.0000000 1.7339981 * 3 HYDR 1.1194764 * 1.7339981 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) CARBON 1 S 1 6665.0000000 0.000691583963 1 S 2 1000.0000000 0.005325796153 1 S 3 228.0000000 0.027060721042 1 S 4 64.7100000 0.101656846141 1 S 5 21.0600000 0.274574823617 1 S 6 7.4950000 0.448294318924 1 S 7 2.7970000 0.284902610715 1 S 8 0.5215000 0.015194859206 2 S 9 6665.0000000 -0.000293269653 2 S 10 1000.0000000 -0.002318035474 2 S 11 228.0000000 -0.011499786039 2 S 12 64.7100000 -0.046826727010 2 S 13 21.0600000 -0.128466168750 2 S 14 7.4950000 -0.301266272463 2 S 15 2.7970000 -0.255630702330 2 S 16 0.5215000 1.093793361012 3 S 17 0.1596000 1.000000000000 4 P 18 9.4390000 0.056979251590 4 P 19 2.0020000 0.313207211501 4 P 20 0.5456000 0.760376741738 5 P 21 0.1517000 1.000000000000 6 D 22 0.5500000 1.000000000000 7 S 23 0.0469000 1.000000000000 8 P 24 0.0404100 1.000000000000 9 D 25 0.1510000 1.000000000000 HYDROGEN 15 S 26 13.0100000 0.033498726390 15 S 27 1.9620000 0.234800801174 15 S 28 0.4446000 0.813682957883 16 S 29 0.1220000 1.000000000000 17 P 30 0.7270000 1.000000000000 18 S 31 0.0297400 1.000000000000 19 P 32 0.1410000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 19 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 43 NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. NUMBER OF ELECTRONS = 8 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 4 NUMBER OF OCCUPIED ORBITALS (BETA ) = 4 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 5.9775854741 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =CR-EOML VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= 1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 43 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F ------------------------------------------- EQUATION OF MOTION INPUT FOR EXCITED STATES ------------------------------------------- OPTIONS FOR STATE SELECTION: GROUP =C2V NSTATE= 1, 0, 1, 0, 0, 0, 0, 0 IROOT = 1, 1 OPTIONS FOR THE EOM-CCSD: MEOM = 0 MAXEOM= 50 MICEOM= 80 CVGEOM= 1.0E-04 OPTIONS FOR THE TRIPLES CORRECTION: MTRIP = 1 OPTIONS FOR PROPERTIES: CCPRP = T CCPRPE = T OPTIONS FOR INITIAL GUESSES: MINIT = 1 MACT = 0 NOACT = 3 NUACT = 5 MOACT = 2 3 4 8 9 10 11 12 ------------------------------------------ THE POINT GROUP IS CNV, NAXIS= 2, ORDER= 4 ------------------------------------------ -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 41 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 18 A2 = 4 B1 = 7 B2 = 12 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 15925 WORDS. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 43 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 2 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 41 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 4 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A1 3=B2 4=A1 5=B1 6=B2 7=A1 8=A1 9=A1 10=A1 11=A1 12=A1 13=A1 14=A1 ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 90586 WORDS OF MEMORY. II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1589 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 7967 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7967 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 7967 II,JST,KST,LST = 13 1 1 1 NREC = 1 INTLOC = 7967 II,JST,KST,LST = 14 1 1 1 NREC = 1 INTLOC = 7967 II,JST,KST,LST = 15 1 1 1 NREC = 1 INTLOC = 7967 II,JST,KST,LST = 16 1 1 1 NREC = 1 INTLOC =13227 II,JST,KST,LST = 17 1 1 1 NREC = 2 INTLOC = 4906 II,JST,KST,LST = 18 1 1 1 NREC = 4 INTLOC = 2657 II,JST,KST,LST = 19 1 1 1 NREC = 5 INTLOC = 1372 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 113050 8 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 72.73% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 5.9775854741 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-06 SOSCF WILL OPTIMIZE 148 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 44137 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -38.7577866605 -38.7577866605 0.323433498 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -38.8770914975 -0.1193048371 0.047013349 0.022921083 3 2 0 -38.8832755233 -0.0061840257 0.031243017 0.006851280 4 3 0 -38.8841113145 -0.0008357912 0.003404017 0.001341321 5 4 0 -38.8841267661 -0.0000154516 0.002015898 0.000496837 6 5 0 -38.8841289722 -0.0000022061 0.000344281 0.000048054 7 6 0 -38.8841290120 -0.0000000398 0.000108257 0.000012772 8 7 0 -38.8841290159 -0.0000000040 0.000012277 0.000002151 9 8 0 -38.8841290160 -0.0000000001 0.000003228 0.000000763 10 9 0 -38.8841290160 0.0000000000 0.000000889 0.000000107 11 10 0 -38.8841290160 0.0000000000 0.000000402 0.000000032 RHF HAS CONVERGED, NOW COMPUTING EXACT TOTAL FOCK MATRIX FOR USE DURING THE COUPLED CLUSTER CALCULATION THAT FOLLOWS. ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -38.8841290160 AFTER 11 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.3048 -0.8905 -0.5602 -0.3966 0.0258 A1 A1 B2 A1 B1 1 C 1 S 1.002735 -0.009833 0.000000 0.002425 0.000000 2 C 1 S 0.004640 0.396024 0.000000 0.214680 0.000000 3 C 1 S -0.022639 0.290442 0.000000 0.409098 0.000000 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.349596 5 C 1 Y 0.000000 0.000000 0.439757 0.000000 0.000000 6 C 1 Z -0.002959 -0.124060 0.000000 0.497957 0.000000 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.339028 8 C 1 Y 0.000000 0.000000 0.159241 0.000000 0.000000 9 C 1 Z 0.007026 -0.005642 0.000000 0.331181 0.000000 10 C 1 XX -0.001204 -0.009658 0.000000 0.019123 0.000000 11 C 1 YY 0.000671 0.002833 0.000000 0.004791 0.000000 12 C 1 ZZ 0.000533 0.006824 0.000000 -0.023914 0.000000 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 -0.010154 15 C 1 YZ 0.000000 0.000000 -0.044951 0.000000 0.000000 16 C 1 S -0.006339 -0.019656 0.000000 0.096123 0.000000 17 C 1 X 0.000000 0.000000 0.000000 0.000000 0.581599 18 C 1 Y 0.000000 0.000000 -0.015685 0.000000 0.000000 19 C 1 Z 0.001252 0.003292 0.000000 0.043854 0.000000 20 C 1 XX 0.001380 0.000929 0.000000 0.013390 0.000000 21 C 1 YY -0.001093 0.002230 0.000000 0.014068 0.000000 22 C 1 ZZ -0.000287 -0.003160 0.000000 -0.027458 0.000000 23 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 1 XZ 0.000000 0.000000 0.000000 0.000000 -0.056012 25 C 1 YZ 0.000000 0.000000 0.000786 0.000000 0.000000 26 H 2 S 0.000025 0.243461 0.320113 -0.155605 0.000000 27 H 2 S 0.011155 0.051961 0.194161 -0.103624 0.000000 28 H 2 X 0.000000 0.000000 0.000000 0.000000 0.016603 29 H 2 Y 0.000706 -0.025181 -0.008722 0.011003 0.000000 30 H 2 Z -0.000525 0.015864 0.017035 0.006331 0.000000 31 H 2 S 0.001186 0.007898 0.032546 -0.013423 0.000000 32 H 2 X 0.000000 0.000000 0.000000 0.000000 -0.007420 33 H 2 Y -0.002759 -0.009980 -0.022358 0.006664 0.000000 34 H 2 Z 0.002218 -0.001945 0.014443 -0.002519 0.000000 35 H 3 S 0.000025 0.243461 -0.320113 -0.155605 0.000000 36 H 3 S 0.011155 0.051961 -0.194161 -0.103624 0.000000 37 H 3 X 0.000000 0.000000 0.000000 0.000000 0.016603 38 H 3 Y -0.000706 0.025181 -0.008722 -0.011003 0.000000 39 H 3 Z -0.000525 0.015864 -0.017035 0.006331 0.000000 40 H 3 S 0.001186 0.007898 -0.032546 -0.013423 0.000000 41 H 3 X 0.000000 0.000000 0.000000 0.000000 -0.007420 42 H 3 Y 0.002759 0.009980 -0.022358 -0.006664 0.000000 43 H 3 Z 0.002218 -0.001945 -0.014443 -0.002519 0.000000 6 7 8 9 10 0.0355 0.0600 0.1188 0.1515 0.1518 A1 B2 A1 B2 B1 1 C 1 S -0.013146 0.000000 -0.027826 0.000000 0.000000 2 C 1 S 0.044548 0.000000 -0.019313 0.000000 0.000000 3 C 1 S 0.733129 0.000000 0.659598 0.000000 0.000000 4 C 1 X 0.000000 0.000000 0.000000 0.000000 -0.341022 5 C 1 Y 0.000000 -0.079952 0.000000 0.069500 0.000000 6 C 1 Z -0.041266 0.000000 0.148492 0.000000 0.000000 7 C 1 X 0.000000 0.000000 0.000000 0.000000 -0.445868 8 C 1 Y 0.000000 -0.141790 0.000000 -1.410081 0.000000 9 C 1 Z -0.354588 0.000000 -0.163886 0.000000 0.000000 10 C 1 XX 0.002143 0.000000 0.015171 0.000000 0.000000 11 C 1 YY -0.003566 0.000000 0.008030 0.000000 0.000000 12 C 1 ZZ 0.001423 0.000000 -0.023201 0.000000 0.000000 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.031283 15 C 1 YZ 0.000000 -0.003113 0.000000 -0.029515 0.000000 16 C 1 S 2.700827 0.000000 2.225529 0.000000 0.000000 17 C 1 X 0.000000 0.000000 0.000000 0.000000 1.136670 18 C 1 Y 0.000000 -1.313939 0.000000 -3.615706 0.000000 19 C 1 Z -0.489003 0.000000 -1.717308 0.000000 0.000000 20 C 1 XX -0.076702 0.000000 -0.131691 0.000000 0.000000 21 C 1 YY 0.063400 0.000000 -0.056519 0.000000 0.000000 22 C 1 ZZ 0.013302 0.000000 0.188210 0.000000 0.000000 23 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 1 XZ 0.000000 0.000000 0.000000 0.000000 -0.126953 25 C 1 YZ 0.000000 0.042062 0.000000 0.509619 0.000000 26 H 2 S 0.001176 -0.020915 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-0.230253 -0.128963 32 H 2 X -0.544358 0.000000 0.667086 0.000000 0.000000 33 H 2 Y 0.000000 -2.200895 0.000000 0.208287 0.334659 34 H 2 Z 0.000000 1.646304 0.000000 -0.687460 -0.008363 35 H 3 S 0.000000 -0.873348 0.000000 -0.230966 -1.057191 36 H 3 S 0.000000 -7.281655 0.000000 -1.972590 -1.724966 37 H 3 X 0.787402 0.000000 0.763093 0.000000 0.000000 38 H 3 Y 0.000000 0.501150 0.000000 -0.553879 -0.924981 39 H 3 Z 0.000000 0.164637 0.000000 0.670514 -0.696244 40 H 3 S 0.000000 -0.381306 0.000000 -0.230253 -0.128963 41 H 3 X -0.544358 0.000000 -0.667086 0.000000 0.000000 42 H 3 Y 0.000000 -2.200895 0.000000 -0.208287 -0.334659 43 H 3 Z 0.000000 -1.646304 0.000000 -0.687460 -0.008363 41 2.7779 B2 1 C 1 S 0.000000 2 C 1 S 0.000000 3 C 1 S 0.000000 4 C 1 X 0.000000 5 C 1 Y -1.091143 6 C 1 Z 0.000000 7 C 1 X 0.000000 8 C 1 Y -2.794121 9 C 1 Z 0.000000 10 C 1 XX 0.000000 11 C 1 YY 0.000000 12 C 1 ZZ 0.000000 13 C 1 XY 0.000000 14 C 1 XZ 0.000000 15 C 1 YZ 1.589179 16 C 1 S 0.000000 17 C 1 X 0.000000 18 C 1 Y 0.094462 19 C 1 Z 0.000000 20 C 1 XX 0.000000 21 C 1 YY 0.000000 22 C 1 ZZ 0.000000 23 C 1 XY 0.000000 24 C 1 XZ 0.000000 25 C 1 YZ 0.313947 26 H 2 S 1.422790 27 H 2 S 2.803644 28 H 2 X 0.000000 29 H 2 Y -0.849976 30 H 2 Z 0.737630 31 H 2 S -0.364348 32 H 2 X 0.000000 33 H 2 Y -0.575489 34 H 2 Z 0.564678 35 H 3 S -1.422790 36 H 3 S -2.803644 37 H 3 X 0.000000 38 H 3 Y -0.849976 39 H 3 Z -0.737630 40 H 3 S 0.364348 41 H 3 X 0.000000 42 H 3 Y -0.575489 43 H 3 Z -0.564678 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 65.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 2.00544 1.85617 2 C 1 S 0.79636 0.56874 3 C 1 S 0.76810 0.31652 4 C 1 X 0.00000 0.00000 5 C 1 Y 0.69198 0.61635 6 C 1 Z 0.85593 0.78150 7 C 1 X 0.00000 0.00000 8 C 1 Y 0.26212 0.41297 9 C 1 Z 0.54089 0.52775 10 C 1 XX 0.00338 0.12108 11 C 1 YY 0.00291 0.16070 12 C 1 ZZ 0.00000 0.14157 13 C 1 XY 0.00000 0.00000 14 C 1 XZ 0.02581 0.00000 15 C 1 YZ 0.00000 0.04034 16 C 1 S 0.01518 0.07396 17 C 1 X 0.00000 0.00000 18 C 1 Y -0.01258 0.03670 19 C 1 Z 0.03698 0.06647 20 C 1 XX 0.00345 0.02229 21 C 1 YY 0.00009 0.03996 22 C 1 ZZ 0.00000 0.03359 23 C 1 XY 0.00000 0.00000 24 C 1 XZ -0.00047 0.00000 25 C 1 YZ 0.00000 0.04095 26 H 2 S 0.73968 0.55820 27 H 2 S 0.22810 0.19675 28 H 2 X 0.00000 0.00000 29 H 2 Y 0.01622 0.03085 30 H 2 Z 0.01299 0.02928 31 H 2 S 0.01073 0.02541 32 H 2 X 0.00000 0.00000 33 H 2 Y -0.00552 0.09571 34 H 2 Z 0.00002 0.13498 35 H 3 S 0.73968 0.55820 36 H 3 S 0.22810 0.19675 37 H 3 X 0.00000 0.00000 38 H 3 Y 0.01622 0.03085 39 H 3 Z 0.01299 0.02928 40 H 3 S 0.01073 0.02541 41 H 3 X 0.00000 0.00000 42 H 3 Y -0.00552 0.09571 43 H 3 Z 0.00002 0.13498 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 5.3595700 2 0.3180011 0.7726006 3 0.3180011 -0.0883879 0.7726006 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 CARBON 5.995572 0.004428 5.857626 0.142374 2 HYDROGEN 1.002214 -0.002214 1.071187 -0.071187 3 HYDROGEN 1.002214 -0.002214 1.071187 -0.071187 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 CARBON 3.59 2.38 0.04 0.00 0.00 0.00 0.00 6.00 2 HYDROGEN 0.98 0.02 0.00 0.00 0.00 0.00 0.00 1.00 3 HYDROGEN 0.98 0.02 0.00 0.00 0.00 0.00 0.00 1.00 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.119 0.962 1 3 1.119 0.962 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 CARBON 1.924 1.924 0.000 2 HYDROGEN 0.937 0.937 0.000 3 HYDROGEN 0.937 0.937 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 -0.182142 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 -1.884716 1.884716 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 66.67% --------------------------- COUPLED CLUSTER CALCULATION --------------------------- CCTYP =CR-EOML TOTAL NUMBER OF MOS = 41 NUMBER OF OCCUPIED MOS = 4 NUMBER OF FROZEN CORE MOS = 1 NUMBER OF FROZEN VIRTUAL MOS = 0 MAXIMUM CC ITERATIONS = 30 MAXIMUM DIIS ITERATIONS = 5 CONVERGENCE CRITERION FOR CC = 7 AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 1 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 41 TOTAL NUMBER OF MOLECULAR ORBITALS = 41 TOTAL NUMBER OF ATOMIC ORBITALS = 43 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 AO INTEGRALS WILL BE READ IN FROM DISK... EVALUATING THE FROZEN CORE ENERGY... ----- FROZEN CORE ENERGY = -34.2499231048 PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: # OF WORDS AVAILABLE = 1000000 # OF WORDS NEEDED = 1696453 PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION: MINIMUM= 110011 WORDS FOR 1 MOLECULAR ORBITAL PER PASS MAXIMUM= 1696453 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS ( 40678 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS) THIS RUN USES= 882893 WORDS, DISTRIBUTING 2 PASSES EACH CONTAINING 20 ORBITALS OVER 1 PROCESSORS. CHOOSING SEGMENTED PARTIAL TRANSFORMATION... PASS # 1 TOOK 0.05 SECONDS. PASS # 2 TOOK 0.07 SECONDS. TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 88999 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 0.12 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 76.47% CCTYP=CR-EOML CALCULATION REQUIRES CONVERGED GROUND STATE CCSD AMPLTUDES. ----------------------- COUPLED-CLUSTER PROGRAM ----------------------- ------------------------------------------------------- P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL ------------------------------------------------------- ***************************************************************** THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER OPTIONS: CCTYP = LCCD, CCD, CCSD, CCSD(T) P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002). CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). CCTYP = EOM-CCSD, CR-EOM P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). CCTYP = CR-CCL P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105-1 - 224105-10 (2005). CCTYP = CR-EOML P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); P. PIECUCH, J. R. GOUR, AND M. WLOCH, INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004). IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). ***************************************************************** THE FOLLOWING CALCULATIONS WILL BE PERFORMED: CCSD THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD THE AVAILABLE REPLICATED MEMORY IS 1000000 WORDS. CONVERGENCE THRESHOLD: 1.0E-07 MAXIMUM NUMBER OF ITERATIONS: 30 MEMORY TO BE USED IN CC INTEGRAL SORTING IS 992407 WORDS. THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 232612 WORDS. 88999 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: 13 [IJ|KL] TYPE, 238 [AJ|KL] TYPE, 1282 [AB|IJ] TYPE, 1855 [IA|BJ] TYPE, 21062 [AB|CI] TYPE, 64549 [AB|CD] TYPE. TRANSFORMED INTEGRAL FILE 9 WAS READ 5 TIMES. ....... DONE WITH CC INTEGRAL PREPARATION ....... STEP CPU TIME = 0.14 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 83.33% MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 254687 WORDS. ITER: 1 CCSD CORR. ENERGY: -0.1346940053 CONV.: -1.5330E-02 ITER: 2 CCSD CORR. ENERGY: -0.1393226616 CONV.: -1.1864E-02 ITER: 3 CCSD CORR. ENERGY: -0.1418788305 CONV.: -7.3184E-03 ITER: 4 CCSD CORR. ENERGY: -0.1427028264 CONV.: -7.8584E-03 ITER: 5 CCSD CORR. ENERGY: -0.1427687335 CONV.: -7.2704E-03 ITER: 6 CCSD CORR. ENERGY: -0.1436221232 CONV.: -1.6966E-03 ITER: 7 CCSD CORR. ENERGY: -0.1438471300 CONV.: 2.7702E-04 ITER: 8 CCSD CORR. ENERGY: -0.1438452060 CONV.: 2.1021E-04 ITER: 9 CCSD CORR. ENERGY: -0.1438215326 CONV.: -5.8991E-05 ITER: 10 CCSD CORR. ENERGY: -0.1438250660 CONV.: -2.4289E-05 ITER: 11 CCSD CORR. ENERGY: -0.1438260358 CONV.: -1.1089E-05 ITER: 12 CCSD CORR. ENERGY: -0.1438267904 CONV.: 4.5022E-06 ITER: 13 CCSD CORR. ENERGY: -0.1438268709 CONV.: 1.2645E-06 ITER: 14 CCSD CORR. ENERGY: -0.1438269181 CONV.: 5.6294E-07 ITER: 15 CCSD CORR. ENERGY: -0.1438269221 CONV.: 8.8813E-08 ITER: 16 CCSD CORR. ENERGY: -0.1438269243 CONV.: 8.8813E-08 THE CCSD ITERATIONS HAVE CONVERGED MBPT(2) CORRELATION ENERGY: -0.1158310075 CCSD CORRELATION ENERGY: -0.1438269243 T1 DIAGNOSTIC = 0.00998093 NORM OF THE T1 VECTOR= 0.02444819 NORM OF THE T2 VECTOR= 0.28444977 THE FIVE LARGEST T1 AMPLITUDES ARE: T1 AMPLITUDE IS -0.012490 FOR I= 4 -> A= 14 T1 AMPLITUDE IS -0.008954 FOR I= 4 -> A= 13 T1 AMPLITUDE IS 0.005527 FOR I= 4 -> A= 18 T1 AMPLITUDE IS -0.005401 FOR I= 2 -> A= 13 T1 AMPLITUDE IS 0.005357 FOR I= 3 -> A= 37 THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: T2 AMPLITUDE IS -0.092345 FOR I,J= 4 4 -> A,B= 5 5 T2 AMPLITUDE IS -0.058981 FOR I,J= 4 4 -> A,B= 5 10 T2 AMPLITUDE IS -0.037121 FOR I,J= 4 4 -> A,B= 10 10 T2 AMPLITUDE IS -0.035616 FOR I,J= 3 3 -> A,B= 12 12 T2 AMPLITUDE IS -0.033422 FOR I,J= 2 2 -> A,B= 5 5 PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. ....... DONE WITH CC AMPLITUDE ITERATIONS ....... STEP CPU TIME = 0.85 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.1 SECONDS, CPU UTILIZATION IS 58.69% SUMMARY OF RESULTS REFERENCE ENERGY: -38.8841290160 MBPT(2) ENERGY: -38.9999600236 CORR.E= -0.1158310075 CCSD ENERGY: -39.0279559403 CORR.E= -0.1438269243 THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT: COUPLED-CLUSTER ENERGY E(CCSD) = -39.0279559403 THE GROUND STATE CCSD HAS CONVERGED, NOW ENTERING THE EOMCCSD PROGRAM TO CALCULATE EXCITED STATE(S) AND/OR PROPERTIES AND/OR CR-CC(2,3) ENERGIES... -------------------------- EQUATION-OF-MOTION PROGRAM -------------------------- ------------------------------------------------------- K.KOWALSKI, P.PIECUCH, M.WLOCH, S.A.KUCHARSKI, M.MUSIAL ------------------------------------------------------- CARRYING OUT CR-EOML CALCULATION. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTQUA ) IS 215044 WORDS. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 367003 WORDS. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 216043 WORDS. THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 217042 WORDS. MEMORY USAGE BY WDEX: 215044 NEEDED, 999960 AVAILABLE MEMORY USAGE BY INTQUAT2: 278018 NEEDED, 999960 AVAILABLE THE ORBITAL RANGES USED BY THE INITIAL AMPLITUDE GUESS ARE THE NUMBER OF CORRELATED OCCUPIED ORBITALS= 3 THE NUMBER OF CORRELATED VIRTUAL ORBITALS= 37 THE NUMBER OF ACTIVE OCCUPIED ORBITALS= 3 THE NUMBER OF ACTIVE VIRTUAL ORBITALS= 5 USING EOMCCSd AMPLITUDE INITIAL GUESS, REQUIRING 471419 WORDS. OF THIS, 225792 WORDS ARE FOR MATRICES HM AND VR. MEMORY USAGE BY EOMINIT: 471419 NEEDED, 999960 AVAILABLE THE EOM-CCSD POINT GROUP IS C2V DIMENSION OF THE INITIAL GUESS MATRIX= 87 1 INITIAL VECTORS OF A1 SYMMETRY HAVE BEEN FOUND. ORDERING OF THE INITIAL EIGENVALUES WAS SUCCESSFUL INITIAL EIGENVALUES OF A1 SYMMETRY: 0.3144205675 DIMENSION OF THE INITIAL GUESS MATRIX= 36 1 INITIAL VECTORS OF B1 SYMMETRY HAVE BEEN FOUND. ORDERING OF THE INITIAL EIGENVALUES WAS SUCCESSFUL INITIAL EIGENVALUES OF B1 SYMMETRY: 0.1279930871 MEMORY USAGE BY BAR3: 37629 NEEDED, 999960 AVAILABLE MEMORY USAGE BY DENR3: 67451 NEEDED, 999960 AVAILABLE MEMORY USAGE BY DENCI3: 66033 NEEDED, 999960 AVAILABLE MEMORY USAGE BY EXTIB: 75406 NEEDED, 999960 AVAILABLE MEMORY USAGE BY LAMBDIIS: 341392 NEEDED, 999960 AVAILABLE SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS ITR CONVERG. 1 0.010766695 2 0.002340543 3 0.000951101 4 0.000499711 5 0.000238687 6 0.000155929 7 0.000062560 SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A1 THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE LA2= -0.0870767392 FOR I,J -> A,B = 3 3 4 4 LA2= -0.0556143852 FOR I,J -> A,B = 3 3 9 4 LA2= -0.0556143852 FOR I,J -> A,B = 3 3 4 9 MEMORY USAGE BY DAVPR: 273477 NEEDED, 999960 AVAILABLE RESULTS OF THE EOM-CCSD ITERATIONS SOLVING FOR ROOT NUMBER 1 ... TOT EXCITATION ENERGY AMPLITUDE ITR ITR HARTREE EV CONVERGENCE 1 1 0.314438024 8.556297496 0.247561100 2 2 0.246431592 6.705747556 0.085040129 3 3 0.243954590 6.638344889 0.037459968 4 4 0.243505617 6.626127712 0.017393792 5 5 0.243401007 6.623281104 0.013202280 6 6 0.243294877 6.620393174 0.021425639 7 7 0.245580226 6.682580698 0.091212302 8 8 0.226932350 6.175145970 0.062379465 9 9 0.224216860 6.101253693 0.029483082 10 10 0.223807912 6.090125646 0.008740640 11 11 0.223761762 6.088869855 0.003678222 12 12 0.223762158 6.088880629 0.001141529 13 13 0.223761537 6.088863713 0.000588571 14 14 0.223762276 6.088883826 0.000167975 15 15 0.223762102 6.088879090 0.000065295 SYMMETRY OF THE STATE: A1 THE LARGEST R1 AND R2 AMPLITUDES FOR THIS ROOT ARE R1= 0.0527522945 FOR I -> A = 4 8 R2= 0.0535967866 FOR I,J -> A,B = 2 2 5 5 R2= 0.0539091946 FOR I,J -> A,B = 4 2 5 5 R2= 0.0539091946 FOR I,J -> A,B = 2 4 5 5 R2= -0.7535385417 FOR I,J -> A,B = 4 4 5 5 R2= -0.3853625822 FOR I,J -> A,B = 4 4 10 5 R2= 0.0964294063 FOR I,J -> A,B = 4 4 16 5 R2= -0.1027540160 FOR I,J -> A,B = 4 4 25 5 R2= -0.3853625822 FOR I,J -> A,B = 4 4 5 10 R2= -0.1603220356 FOR I,J -> A,B = 4 4 10 10 R2= 0.0964294063 FOR I,J -> A,B = 4 4 5 16 R2= -0.1027540160 FOR I,J -> A,B = 4 4 5 25 GROUND STATE'S WEIGHT R0 = -0.1186036852 REL DIAGNOSTIC (R1*R1 + 2*R2*R2): 1.954 THE TOTAL ENERGY OF ROOT 1 IS E(EOM-CCSD) = -38.8041938387 SOLVING FOR ROOT NUMBER 2 ... TOT EXCITATION ENERGY AMPLITUDE ITR ITR HARTREE EV CONVERGENCE 1 16 0.127935524 3.481304161 0.195743590 2 17 0.066090178 1.798405993 0.033848282 3 18 0.064781284 1.762789143 0.023758965 4 19 0.064671191 1.759793366 0.006120520 5 20 0.064668235 1.759712921 0.001241836 6 21 0.064667273 1.759686763 0.000280664 7 22 0.064667391 1.759689953 0.000085380 SYMMETRY OF THE STATE: B1 THE LARGEST R1 AND R2 AMPLITUDES FOR THIS ROOT ARE R1= 0.6169305628 FOR I -> A = 4 5 R1= 0.3004314417 FOR I -> A = 4 10 R1= -0.0614989931 FOR I -> A = 4 20 R1= 0.0587703339 FOR I -> A = 4 25 GROUND STATE'S WEIGHT R0 = 0.0000000000 REL DIAGNOSTIC (R1*R1 + 2*R2*R2): 1.038 THE TOTAL ENERGY OF ROOT 2 IS E(EOM-CCSD) = -38.9632885498 ---- SUMMARY OF EOM-CCSD CALCULATIONS ---- EXCITATION EXCITATION TOTAL SYMMETRY ENERGY (H) ENERGY (EV) ENERGY (H) ITERATIONS B1 0.06466739 1.760 -38.96328855 CONVERGED A1 0.22376210 6.089 -38.80419384 CONVERGED MEMORY USAGE BY LEFTDIISH: 263777 NEEDED, 999960 AVAILABLE DIIS PROCEDURE FOR LEFT EOMCCSD PROBLEM RESULTS OF THE LEFT EOMCCSD VECTOR ITERATIONS SOLVING LEFT VECTOR EXCIT. ENERGY 0.223762102 SYMMETRY: A1 ITR CONVERG. 1 0.030779219 2 0.008056977 3 0.005547435 4 0.003174207 5 0.003135898 6 0.001881886 7 0.001232813 8 0.000557348 9 0.000231198 10 0.000088521 SYMMETRY OF THE STATE: A1 THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE LA1= -0.0689339873 FOR I -> A = 3 5 LA1= -0.0505296683 FOR I -> A = 3 10 LA2= 0.0580503870 FOR I,J -> A,B = 1 1 4 4 LA2= 0.0557218382 FOR I,J -> A,B = 3 1 4 4 LA2= 0.0557218382 FOR I,J -> A,B = 1 3 4 4 LA2= -0.7628526093 FOR I,J -> A,B = 3 3 4 4 LA2= -0.3887426704 FOR I,J -> A,B = 3 3 9 4 LA2= 0.0950878174 FOR I,J -> A,B = 3 3 15 4 LA2= -0.1029160011 FOR I,J -> A,B = 3 3 24 4 LA2= -0.3887426704 FOR I,J -> A,B = 3 3 4 9 LA2= -0.1603733046 FOR I,J -> A,B = 3 3 9 9 LA2= 0.0950878174 FOR I,J -> A,B = 3 3 4 15 LA2= -0.1029160011 FOR I,J -> A,B = 3 3 4 24 EXCIT. ENERGY 0.064667391 SYMMETRY: B1 ITR CONVERG. 1 0.030274200 2 0.024970112 3 0.003449098 4 0.001050745 5 0.000270286 6 0.000087601 SYMMETRY OF THE STATE: B1 THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE LA1= 0.6172661442 FOR I -> A = 3 4 LA1= 0.2989723765 FOR I -> A = 3 9 LA1= -0.0602556977 FOR I -> A = 3 19 LA1= 0.0575410324 FOR I -> A = 3 24 MEMORY USAGE BY D.M. CALC.: 118695 NEEDED, 999960 AVAILABLE GROUND STATE CCSD PROPERTIES ---------------------------- X-COMPONENT Y-COMPONENT Z-COMPONENT ----------- ----------- ----------- --------------------------------------------------------------------- CCSD DIPOLE MOM. 0.000000000 0.000000000 -0.658732940 --------------------------------------------------------------------- THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS 1.9659 1.9560 1.9101 0.0644 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0279 0.0000 0.0223 0.0001 0.0001 0.0076 0.0034 0.0000 0.0006 0.0000 0.0000 0.0000 0.0078 0.0000 0.0001 0.0001 0.0134 0.0002 0.0061 0.0004 0.0058 0.0012 0.0014 0.0005 0.0003 0.0009 0.0008 0.0008 0.0000 0.0017 THERE ARE 2.00 UNCORRELATED E- IN FILLED ORBITALS THERE ARE 5.83 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-) THERE ARE 0.17 REAL E- IN SECONDARY NATURAL ORBITALS ( 0.0 IMAG. E-) EXCITED STATE EOMCCSD PROPERTIES -------------------------------- EXCIT. ENERGY.= 1.760 EV EOMCCSD CONVERGED SYMMETRY OF THE STATE B1 X-COMPONENT Y-COMPONENT Z-COMPONENT ----------- ----------- ----------- TRANSITION: 0.000 EV ==> 1.760 EV RIGHT TRANSITION MOM. -0.28097065 0.00000000 0.00000000 LEFT TRANSITION MOM. -0.30086244 0.00000000 0.00000000 DIPOLE STRENGTH 0.08453352 0.00000000 0.00000000 OSCILLATOR STRENGTH 0.00364437 0.00000000 0.00000000 --------------------------------------------------------------------- EOMCCSD DIPOLE MOM. 0.000000000 0.000000000 -0.357308895 --------------------------------------------------------------------- THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS 1.9834 1.9867 0.9983 0.9824 0.0000 0.0000 0.0000 0.0000 0.0002 0.0024 0.0075 0.0021 0.0000 0.0040 0.0004 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 0.0001 0.0112 0.0045 0.0000 0.0002 0.0000 0.0021 0.0001 0.0001 0.0005 0.0001 0.0007 0.0003 0.0000 0.0001 0.0000 THERE ARE 2.00 UNCORRELATED E- IN FILLED ORBITALS THERE ARE 4.97 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-) THERE ARE 1.03 REAL E- IN SECONDARY NATURAL ORBITALS ( 0.0 IMAG. E-) EXCITED STATE EOMCCSD PROPERTIES -------------------------------- EXCIT. ENERGY.= 6.089 EV EOMCCSD CONVERGED SYMMETRY OF THE STATE A1 X-COMPONENT Y-COMPONENT Z-COMPONENT ----------- ----------- ----------- TRANSITION: 0.000 EV ==> 6.089 EV RIGHT TRANSITION MOM. 0.00000000 0.00000000 0.20180819 LEFT TRANSITION MOM. 0.00000000 0.00000000 0.25299688 DIPOLE STRENGTH 0.00000000 0.00000000 0.05105684 OSCILLATOR STRENGTH 0.00000000 0.00000000 0.00761639 TRANSITION: 1.760 EV ==> 6.089 EV RIGHT TRANSITION MOM. 0.40704868 0.00000000 0.00000000 LEFT TRANSITION MOM. 0.45605238 0.00000000 0.00000000 DIPOLE STRENGTH 0.18563552 0.00000000 0.00000000 OSCILLATOR STRENGTH 0.01968909 0.00000000 0.00000000 --------------------------------------------------------------------- EOMCCSD DIPOLE MOM. 0.000000000 0.000000000 -0.139010149 --------------------------------------------------------------------- THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS 1.9805 1.9937 0.0815 1.8898 0.0000 0.0000 0.0188 0.0000 0.0002 0.0000 0.0007 0.0000 0.0002 0.0040 0.0067 0.0003 0.0008 0.0000 0.0001 0.0000 0.0000 0.0006 0.0004 0.0170 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 THERE ARE 2.00 UNCORRELATED E- IN FILLED ORBITALS THERE ARE 4.06 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-) THERE ARE 1.94 REAL E- IN SECONDARY NATURAL ORBITALS ( 0.0 IMAG. E-) SAVING DENSITY MATRIX FOR STATE IROOT= 1 1 FOR PROPERTIES. RIGHT EOM-CC NATURAL ORBITALS ----------------------------- NOTE: LEFT NATURAL ORBITALS ARE NOT IDENTICAL TO THE RIGHT, BUT ARE NOT PRINTED OUT. 1 2 3 4 5 2.0000 1.9937 1.9805 1.8898 0.0815 A1 B2 A1 B1 A1 1 C 1 S 1.002735 0.000000 -0.005560 0.000000 0.001839 2 C 1 S 0.004640 0.000000 0.418044 0.000000 0.140178 3 C 1 S -0.022639 0.000000 0.293207 0.000000 0.171661 4 C 1 X 0.000000 0.000000 0.000000 0.587663 0.000000 5 C 1 Y 0.000000 0.449642 0.000000 0.000000 0.000000 6 C 1 Z -0.002959 0.000000 -0.100058 0.000000 0.481661 7 C 1 X 0.000000 0.000000 0.000000 0.439082 0.000000 8 C 1 Y 0.000000 0.136062 0.000000 0.000000 0.000000 9 C 1 Z 0.007026 0.000000 0.019011 0.000000 0.190280 10 C 1 XX -0.001204 0.000000 -0.003241 0.000000 -0.026118 11 C 1 YY 0.000671 0.000000 0.000772 0.000000 0.024792 12 C 1 ZZ 0.000533 0.000000 0.002469 0.000000 0.001326 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.005720 0.000000 15 C 1 YZ 0.000000 -0.042843 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-0.414620 0.000000 -0.091776 -0.404106 40 H 3 S 0.000000 -0.847785 0.000000 0.436678 -0.606573 41 H 3 X -1.672068 0.000000 1.657001 0.000000 0.000000 42 H 3 Y 0.000000 -1.839978 0.000000 -4.850130 1.275217 43 H 3 Z 0.000000 -1.919940 0.000000 -3.516543 2.015186 36 37 38 39 40 0.0000 0.0000 0.0000 0.0000 0.0000 A1 A1 A1 B2 A1 1 C 1 S -0.282735 -0.028040 -0.396019 0.000000 -0.654471 2 C 1 S -0.361834 -0.050099 -0.622701 0.000000 -1.181007 3 C 1 S 8.766679 0.085748 10.019353 0.000000 12.305182 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Y 0.000000 0.000000 0.000000 0.148761 0.000000 6 C 1 Z -0.402020 -0.095967 -0.163597 0.000000 0.168449 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 -1.657216 0.000000 9 C 1 Z -3.105410 0.267446 -2.972716 0.000000 -4.102104 10 C 1 XX -0.423815 -0.010934 -0.279055 0.000000 0.055672 11 C 1 YY 0.264761 -0.119337 -0.071991 0.000000 -0.193216 12 C 1 ZZ 0.159054 0.130272 0.351046 0.000000 0.137544 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 -0.089447 0.000000 16 C 1 S 4.714432 -0.110416 5.990521 0.000000 10.930179 17 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 1 Y 0.000000 0.000000 0.000000 -0.257766 0.000000 19 C 1 Z -0.474879 0.011604 -0.098359 0.000000 -2.023726 20 C 1 XX -0.379111 -0.106702 -0.290810 0.000000 -0.853360 21 C 1 YY 0.603419 0.474053 1.094485 0.000000 1.135722 22 C 1 ZZ -0.224308 -0.367352 -0.803675 0.000000 -0.282363 23 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 1 YZ 0.000000 0.000000 0.000000 0.382498 0.000000 26 H 2 S -0.574109 0.061619 -0.509494 -0.168169 -0.133026 27 H 2 S -5.492576 -0.352147 -5.921854 2.325765 -8.880922 28 H 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 2 Y 0.743849 0.219135 0.493940 -0.168567 -0.007569 30 H 2 Z -0.554217 0.046793 -0.031673 -0.239169 0.222286 31 H 2 S -1.086227 0.237105 -1.724788 -2.123432 -2.865041 32 H 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 2 Y 1.066736 -0.492819 1.315923 0.284527 2.022699 34 H 2 Z -1.254051 -0.213205 -2.275175 0.820696 -2.310783 35 H 3 S -0.574109 0.061619 -0.509494 0.168169 -0.133026 36 H 3 S -5.492576 -0.352147 -5.921854 -2.325765 -8.880922 37 H 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 3 Y -0.743849 -0.219135 -0.493940 -0.168567 0.007569 39 H 3 Z -0.554217 0.046793 -0.031673 0.239169 0.222286 40 H 3 S -1.086227 0.237105 -1.724788 2.123432 -2.865041 41 H 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 3 Y -1.066736 0.492819 -1.315923 0.284527 -2.022699 43 H 3 Z -1.254051 -0.213205 -2.275175 -0.820696 -2.310783 41 0.0000 B2 1 C 1 S 0.000000 2 C 1 S 0.000000 3 C 1 S 0.000000 4 C 1 X 0.000000 5 C 1 Y -0.305970 6 C 1 Z 0.000000 7 C 1 X 0.000000 8 C 1 Y 4.672935 9 C 1 Z 0.000000 10 C 1 XX 0.000000 11 C 1 YY 0.000000 12 C 1 ZZ 0.000000 13 C 1 XY 0.000000 14 C 1 XZ 0.000000 15 C 1 YZ 0.314162 16 C 1 S 0.000000 17 C 1 X 0.000000 18 C 1 Y 4.566675 19 C 1 Z 0.000000 20 C 1 XX 0.000000 21 C 1 YY 0.000000 22 C 1 ZZ 0.000000 23 C 1 XY 0.000000 24 C 1 XZ 0.000000 25 C 1 YZ -1.499810 26 H 2 S -0.080843 27 H 2 S -7.786357 28 H 2 X 0.000000 29 H 2 Y -0.167440 30 H 2 Z 0.318376 31 H 2 S -6.014869 32 H 2 X 0.000000 33 H 2 Y 1.830633 34 H 2 Z -2.080427 35 H 3 S 0.080843 36 H 3 S 7.786357 37 H 3 X 0.000000 38 H 3 Y -0.167440 39 H 3 Z -0.318376 40 H 3 S 6.014869 41 H 3 X 0.000000 42 H 3 Y 1.830633 43 H 3 Z 2.080427 ... END OF RIGHT EOM NATURAL ORBITALS ... ..... DONE WITH EOM-CCSD ..... STEP CPU TIME = 1.66 TOTAL CPU TIME = 2.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 64.52% EOM-CCSD HAS FINISHED, NOW ENTERING THE MMCC23 PROGRAM TO COMPUTE CR-EOMCCSD(T) AND/OR CR-CC(2,3) TRIPLES CORRECTIONS ----------------------------------- ------------------------------ MMCC(2,3) METHOD OF MOMENTS PROGRAM K.KOWALSKI, M.WLOCH, P.PIECUCH ----------------------------------- ------------------------------ EOM-CCSD EXCITATION ENERGIES BEFORE ORDERING ENERGY R0 AMPLITUDE SYMMETRY 0.223762 -0.118604 A1 0.064667 0.000000 B1 ORDERING 2 -> 1 ORDERING 1 -> 2 EOM-CCSD EXCITATION ENERGIES AFTER SORTING, AND ELIMINATING ANY DEGENERACIES 0.064667 0.000000 B1 0.223762 -0.118604 A1 A TOTAL OF 3 STATES WILL BE TRIPLES CORRECTED BEGINNING TRIPLES CORRECTION FOR STATE 0 MEMORY REQUIRED FOR XINTQUA= 380434 MEMORY REQUIRED FOR XINTRIPL= 379546 MEMORY REQUIRED FOR XINTRIH= 230473 MEMORY REQUIRED FOR DEN12CR= 24864 MTRIP= 1 MEMORY REQUIRED FOR XT3WT2NNN= 747865 MTRIP= 1 LAMBDA CORRECTION FOR ROOT NO. 0 THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE GROUND STATE CCSD TOTAL ENERGY= -39.0279559403 MAIN RESULTS: CR-CC(2,3) = CR-CC(2,3),D = CR-CCSD(T)_L CALCULATIONS [SEE P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105 (2005); P. PIECUCH, M. WLOCH, J.R. GOUR, AND A. KINAL, CHEM. PHYS. LETT. 418, 463 (2005)] FOR EXCITED STATES, SEE P. PIECUCH, J. R. GOUR, AND M. WLOCH, INT. J. QUANTUM CHEM. 109, 3268-3304 (2009). GROUND STATE CR-CC(2,3),A CORRECTION -0.003211, TOTAL E= -39.0311668911 GROUND STATE CR-CC(2,3),B CORRECTION -0.003081, TOTAL E= -39.0310368179 GROUND STATE CR-CC(2,3),C CORRECTION -0.003871, TOTAL E= -39.0318272562 GROUND STATE CR-CC(2,3),D CORRECTION -0.003863, TOTAL E= -39.0318193002 CR-CC(2,3),A ENERGY IS IDENTICAL TO THE CCSD(2)_T ENERGY. CR-CC(2,3),D ENERGY IS IDENTICAL TO COMPLETE CR-CC(2,3) ENERGY (CR-CCSD(T)_L) ADDITIONAL RESULTS: GROUND-STATE CR-EOMCCSD(T) CALCULATIONS [SEE K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715 (2004)] GROUND STATE CR-CCSD(T)IA CORRECTION -0.002906, TOTAL E= -39.0308619729 GROUND STATE CR-CCSD(T)IB CORRECTION -0.002785, TOTAL E= -39.0307412522 GROUND STATE CR-CCSD(T)IC CORRECTION -0.003517, TOTAL E= -39.0314726178 GROUND STATE CR-CCSD(T)ID CORRECTION -0.003509, TOTAL E= -39.0314652869 GROUND STATE CR-CCSD(T)IIA CORRECTION -0.002985, TOTAL E= -39.0309411294 GROUND STATE CR-CCSD(T)IIB CORRECTION -0.002864, TOTAL E= -39.0308204032 GROUND STATE CR-CCSD(T)IIC CORRECTION -0.003596, TOTAL E= -39.0315518022 GROUND STATE CR-CCSD(T)IID CORRECTION -0.003589, TOTAL E= -39.0315444710 SUMMARY OF CR-CC(2,3) OR CR-CCSD(T)_L CALCULATIONS THE MOST ACCURATE ENERGETICS IS PROVIDED BY CR-CC(2,3) = CR-CC(2,3),D CCSD ENERGY: -39.0279559403 CORR.E= -0.1438269243 CR-CC(2,3),A OR CCSD(2)_T ENERGY: -39.0311668911 CORR.E= -0.1470378750 CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -39.0318193002 CORR.E= -0.1476902842 CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 0.3 BEGINNING TRIPLES CORRECTION FOR STATE 1 MEMORY REQUIRED FOR XINTQUA= 380434 MEMORY REQUIRED FOR XINTRIPL= 379546 MEMORY REQUIRED FOR XINTRIH= 230473 MEMORY REQUIRED FOR DEN12CR= 24864 MTRIP= 1 MEMORY REQUIRED FOR XT3WT2NNN= 747865 MTRIP= 1 HERE WE START CR-EOM TRIPLES FOR STATE: 1 <- 2 LAMBDA CORRECTION FOR ROOT NO. 1 THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE L1= 0.6172661442 FOR I -> A = 3 4 L1= 0.2989723765 FOR I -> A = 3 9 SYMMETRY OF THE EXCITED STATE: B1 TOTAL EOM-CCSD ENERGY -38.9632885498 HARTREE CR-EOMCCSD(T)IA TOTAL ENERGY -38.9654570235 HARTREE CR-EOMCCSD(T)IB TOTAL ENERGY -38.9653396607 HARTREE CR-EOMCCSD(T)IC TOTAL ENERGY -38.9660474647 HARTREE CR-EOMCCSD(T)ID TOTAL ENERGY -38.9660408383 HARTREE CR-EOMCCSD(T)IIA TOTAL ENERGY -38.9661263606 HARTREE CR-EOMCCSD(T)IIB TOTAL ENERGY -38.9660052661 HARTREE CR-EOMCCSD(T)IIC TOTAL ENERGY -38.9667355739 HARTREE CR-EOMCCSD(T)IID TOTAL ENERGY -38.9667287358 HARTREE MAIN RESULTS: CR-EOMCC(2,3) = CR-EOMCC(2,3),D = CR-EOMCCSD(T)_L CALCULATIONS EX. STATE CR-EOMCC(2,3),A CORRECTION -0.0021170, TOTAL E= -38.9654055986 EX. STATE CR-EOMCC(2,3),B CORRECTION -0.0020330, TOTAL E= -38.9653215869 EX. STATE CR-EOMCC(2,3),C CORRECTION -0.0025194, TOTAL E= -38.9658079709 EX. STATE CR-EOMCC(2,3),D CORRECTION -0.0025162, TOTAL E= -38.9658047536 SIZE INTENSIVITY CORRECTED delta-CR-EOMCC(2,3) CALCULATIONS EX. STATE CR-EOMCC(2,3),A CORRECTION -0.0053280, TOTAL E= -38.9686165493 EX. STATE CR-EOMCC(2,3),B CORRECTION -0.0051139, TOTAL E= -38.9684024645 EX. STATE CR-EOMCC(2,3),C CORRECTION -0.0063907, TOTAL E= -38.9696792869 EX. STATE CR-EOMCC(2,3),D CORRECTION -0.0063796, TOTAL E= -38.9696681135 SUMMARY OF CR-EOMCC(2,3) OR CR-EOMCCSD(T)_L CALCULATIONS THE MOST ACCURATE ENERGETICS IS PROVIDED BY CR-EOMCC(2,3) = CR-EOMCC(2,3),D EOMCCSD E= -38.9632885498 CORR.E= -0.0791595338 CR-EOMCC(2,3),A E= -38.9654055986 CORR.E= -0.0812765826 CR-EOMCC(2,3) OR CR-EOMCCSD(T)_L E= -38.9658047536 CORR.E= -0.0816757376 CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 0.3 BEGINNING TRIPLES CORRECTION FOR STATE 2 MEMORY REQUIRED FOR XINTQUA= 380434 MEMORY REQUIRED FOR XINTRIPL= 379546 MEMORY REQUIRED FOR XINTRIH= 230473 MEMORY REQUIRED FOR DEN12CR= 24864 MTRIP= 1 MEMORY REQUIRED FOR XT3WT2NNN= 747865 MTRIP= 1 HERE WE START CR-EOM TRIPLES FOR STATE: 2 <- 1 LAMBDA CORRECTION FOR ROOT NO. 2 THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE L2= -0.7628526093 FOR I,J -> A,B = 3 3 4 4 L2= -0.3887426704 FOR I,J -> A,B = 3 3 4 9 L2= -0.1029160011 FOR I,J -> A,B = 3 3 4 24 L2= -0.3887426704 FOR I,J -> A,B = 3 3 9 4 L2= -0.1603733046 FOR I,J -> A,B = 3 3 9 9 L2= -0.1029160011 FOR I,J -> A,B = 3 3 24 4 SYMMETRY OF THE EXCITED STATE: A1 TOTAL EOM-CCSD ENERGY -38.8041938387 HARTREE CR-EOMCCSD(T)IA TOTAL ENERGY -38.8411294609 HARTREE CR-EOMCCSD(T)IB TOTAL ENERGY -38.8389782330 HARTREE CR-EOMCCSD(T)IC TOTAL ENERGY -38.8523844550 HARTREE CR-EOMCCSD(T)ID TOTAL ENERGY -38.8521771095 HARTREE CR-EOMCCSD(T)IIA TOTAL ENERGY -38.8413258029 HARTREE CR-EOMCCSD(T)IIB TOTAL ENERGY -38.8391723781 HARTREE CR-EOMCCSD(T)IIC TOTAL ENERGY -38.8525922868 HARTREE CR-EOMCCSD(T)IID TOTAL ENERGY -38.8523847297 HARTREE MAIN RESULTS: CR-EOMCC(2,3) = CR-EOMCC(2,3),D = CR-EOMCCSD(T)_L CALCULATIONS EX. STATE CR-EOMCC(2,3),A CORRECTION -0.0382924, TOTAL E= -38.8424862344 EX. STATE CR-EOMCC(2,3),B CORRECTION -0.0360560, TOTAL E= -38.8402498375 EX. STATE CR-EOMCC(2,3),C CORRECTION -0.0500029, TOTAL E= -38.8541967481 EX. STATE CR-EOMCC(2,3),D CORRECTION -0.0497847, TOTAL E= -38.8539785232 SIZE INTENSIVITY CORRECTED delta-CR-EOMCC(2,3) CALCULATIONS EX. STATE CR-EOMCC(2,3),A CORRECTION -0.0419907, TOTAL E= -38.8461845638 EX. STATE CR-EOMCC(2,3),B CORRECTION -0.0395959, TOTAL E= -38.8437897459 EX. STATE CR-EOMCC(2,3),C CORRECTION -0.0545119, TOTAL E= -38.8587057532 EX. STATE CR-EOMCC(2,3),D CORRECTION -0.0542830, TOTAL E= -38.8584768325 SUMMARY OF CR-EOMCC(2,3) OR CR-EOMCCSD(T)_L CALCULATIONS THE MOST ACCURATE ENERGETICS IS PROVIDED BY CR-EOMCC(2,3) = CR-EOMCC(2,3),D EOMCCSD E= -38.8041938387 CORR.E= 0.0799351773 CR-EOMCC(2,3),A E= -38.8424862344 CORR.E= 0.0416427816 CR-EOMCC(2,3) OR CR-EOMCCSD(T)_L E= -38.8539785232 CORR.E= 0.0301504928 CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 0.3 SUMMARY OF CR-EOMCCSD(T) RESULTS FOR ALL STATES EXCITATION ENERGIES IN EV, 1 H = 27.211396 EV STATE EOMCCSD ID/IA IID/IA ID/IB IID/IB (T)/R B1 1.760 1.764 1.745 1.761 1.742 1.683 A1 6.089 4.862 4.857 4.859 4.853 5.107 SUMMARY OF CR-EOMCC(2,3) RESULTS FOR ALL STATES EXCITATION ENERGIES IN EV, 1 H = 27.211396 EV STATE EOMCCSD (2,3),D (2,3),A (2,3),B (2,3),C B1 1.760 1.796 1.789 1.788 1.796 A1 6.089 4.839 5.134 5.192 4.834 SUMMARY OF delta-CR-EOMCC(2,3) RESULTS FOR ALL STATES EXCITATION ENERGIES IN EV, 1 H = 27.211396 EV STATE EOMCCSD (2,3),D (2,3),A (2,3),B (2,3),C B1 1.760 1.691 1.702 1.704 1.691 A1 6.089 4.717 5.034 5.095 4.711 EXCITATION ENERGIES (IN EV; 1 H = 27.2113957 EV) DELTA-CR-EOMCCSD(T) METHODS STATE EOMCCSD DEL(IA) DEL(IB) DEL(IC) DEL(ID) DEL(IIA) DEL(IIB) DEL(IIC) DEL(IID) B1 1.760 1.701 1.704 1.685 1.685 1.682 1.686 1.666 1.666 A1 6.089 5.084 5.142 4.778 4.783 5.078 5.137 4.772 4.778 IF DEGENERATE STATES OF DIFFERENT SYMMETRIES ARE CALCULATED IN A SINGLE EOM-CCSD RUN, ONLY ONE OF THESE TWO STATES WILL BE LISTED HERE; IN ORDER TO SEE THE CR-EOMCCSD(T) ENERGIES OF ALL DEGENERATE STATES, YOU MUST RUN CALCULATIONS FOR DIFFERENT SYMMETRIES SEPARATELY. .... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS .... STEP CPU TIME = 0.96 TOTAL CPU TIME = 3.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.6 SECONDS, CPU UTILIZATION IS 68.98% ---------------------------------------------------------------- EOM-CCSD PROPERTIES...FOR EXCITED STATE 1 OF SPACE SYMMETRY 1 USING THE EXPECTATION VALUE DENSITY ---------------------------------------------------------------- --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 2.00543 1.85607 2 C 1 S 0.69055 0.48025 3 C 1 S 0.53542 0.26432 4 C 1 X 0.97000 0.88863 5 C 1 Y 0.70133 0.62190 6 C 1 Z 0.07774 0.06566 7 C 1 X 0.73116 0.55252 8 C 1 Y 0.24191 0.40853 9 C 1 Z 0.00692 0.03620 10 C 1 XX 0.00138 0.08808 11 C 1 YY 0.00521 0.14479 12 C 1 ZZ 0.00234 0.12611 13 C 1 XY 0.00411 0.00217 14 C 1 XZ 0.02524 0.00429 15 C 1 YZ 0.00000 0.03946 16 C 1 S -0.01413 0.06372 17 C 1 X 0.09735 0.10164 18 C 1 Y -0.01290 0.03661 19 C 1 Z 0.00997 0.01141 20 C 1 XX 0.00048 0.01306 21 C 1 YY 0.00302 0.04175 22 C 1 ZZ 0.00146 0.03073 23 C 1 XY 0.00191 0.00139 24 C 1 XZ -0.00222 0.00604 25 C 1 YZ 0.00000 0.04057 26 H 2 S 0.64322 0.46669 27 H 2 S 0.21893 0.18816 28 H 2 X 0.01451 0.03144 29 H 2 Y 0.01268 0.02094 30 H 2 Z 0.01074 0.02378 31 H 2 S 0.01661 0.02729 32 H 2 X 0.04057 0.14947 33 H 2 Y -0.00604 0.09601 34 H 2 Z 0.00693 0.03327 35 H 3 S 0.64322 0.46669 36 H 3 S 0.21893 0.18816 37 H 3 X 0.01451 0.03144 38 H 3 Y 0.01268 0.02094 39 H 3 Z 0.01074 0.02378 40 H 3 S 0.01661 0.02729 41 H 3 X 0.04057 0.14947 42 H 3 Y -0.00604 0.09601 43 H 3 Z 0.00693 0.03327 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 5.2443538 2 0.4196678 0.6734530 3 0.4196678 -0.1349654 0.6734530 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 CARBON 6.083689 -0.083689 5.925908 0.074092 2 HYDROGEN 0.958155 0.041845 1.037046 -0.037046 3 HYDROGEN 0.958155 0.041845 1.037046 -0.037046 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 CARBON 3.22 2.82 0.04 0.00 0.00 0.00 0.00 6.08 2 HYDROGEN 0.88 0.08 0.00 0.00 0.00 0.00 0.00 0.96 3 HYDROGEN 0.88 0.08 0.00 0.00 0.00 0.00 0.00 0.96 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.119 1.045 1 3 1.119 1.045 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 CARBON 2.527 2.091 0.436 2 HYDROGEN 1.056 1.012 0.044 3 HYDROGEN 1.056 1.012 0.044 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 -0.182142 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 -0.353331 0.353331 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.6 SECONDS, CPU UTILIZATION IS 68.98% 992447 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:31:56 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 2.637 + 1.242 = 3.880 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 480933 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.dat -rw-r--r-- 1 nikita 2366 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.F05 -rw-r--r-- 1 nikita 1440128 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.F08 -rw-r--r-- 1 nikita 1086664 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.F09 -rw-r--r-- 1 nikita 1636000 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.F10 -rw-r--r-- 1 nikita 388608 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.F70 -rw-r--r-- 1 nikita 994560 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.F71 -rw-r--r-- 1 nikita 37280608 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.F72 -rw-r--r-- 1 nikita 6216 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.F73 -rw-r--r-- 1 nikita 1379952 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.F74 -rw-r--r-- 1 nikita 0 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.F75 -rw-r--r-- 1 nikita 39960 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.F76 -rw-r--r-- 1 nikita 6078360 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.F77 -rw-r--r-- 1 nikita 198912 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.F80 -rw-r--r-- 1 nikita 19536 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.F81 -rw-r--r-- 1 nikita 2168496 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.F82 -rw-r--r-- 1 nikita 19536 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.F83 -rw-r--r-- 1 nikita 2168496 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.F84 -rw-r--r-- 1 nikita 32856 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.F85 -rw-r--r-- 1 nikita 14993288 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.F86 -rw-r--r-- 1 nikita 397824 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.F87 -rw-r--r-- 1 nikita 0 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.F88 -rw-r--r-- 1 nikita 99456 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.F89 -rw-r--r-- 1 nikita 175232 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.F90 -rw-r--r-- 1 nikita 131424 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.F91 -rw-r--r-- 1 nikita 0 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.F92 -rw-r--r-- 1 nikita 0 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.F93 -rw-r--r-- 1 nikita 0 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.F94 -rw-r--r-- 1 nikita 8880 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.F95 -rw-r--r-- 1 nikita 985680 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.F96 -rw-r--r-- 1 nikita 397824 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.F97 -rw-r--r-- 1 nikita 8880 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.F98 -rw-r--r-- 1 nikita 985680 Jun 20 13:31 /mnt/disk2/nikita/scr/exam45.F99 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:31:59 EDT 2013 0.260u 0.172s 0:09.04 4.7% 0+0k 0+0io 0pf+0w