----- GAMESS execution script ----- This job is running on host lpqsv7.ups-tlse.fr under operating system Linux at Mon Dec 15 17:17:10 CET 2014 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sda1 16126920 9187160 6120560 61% / /opt/openmpi/bin/mpirun -np 2 /share/apps/gamess//gamess.ifort.x /home/giner/ETHYLENE/CASSCF/cc-pVDZ/GD/ethylen.CAS1212 ****************************************************** * GAMESS VERSION = 22 FEB 2006 (R5) * * 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) * ***************** AMD 64 BIT 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, ROB BELL, PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, TAKESHI NAGATA, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI UNIVERSITY OF SOUTHERN DENMARK: 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: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, 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 AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, SHARON HAMMES-SCHIFFER EXECUTION OF GAMESS BEGUN Mon Dec 15 17:17:11 2014 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL INPUT CARD> EXETYP= RUN INPUT CARD> COORD= UNIQUE UNITS=ANGS INPUT CARD> RUNTYP=ENERGY INPUT CARD> SCFTYP=MCSCF INPUT CARD> CITYP=NONE INPUT CARD> MULT= 1 INPUT CARD> ICHARG= 0 INPUT CARD> MAXIT=100 INPUT CARD> ISPHER = 1 INPUT CARD> QMTTOL = 1.e-12 INPUT CARD> INTTYP=RYSQUAD INPUT CARD> GRDTYP=HONDO INPUT CARD> ITOL=40 INPUT CARD> ICUT=40 INPUT CARD> $END INPUT CARD> INPUT CARD> $SYSTEM MEMORY=2757400 INPUT CARD> $END INPUT CARD> INPUT CARD> $GUESS INPUT CARD> GUESS=MOREAD INPUT CARD> NORB=48 INPUT CARD> PRTMO=.T. INPUT CARD> $END INPUT CARD> NORDER=1 INPUT CARD> IORDER(3)=7 INPUT CARD> IORDER(7)=3 INPUT CARD> IORDER(10)=12 INPUT CARD> IORDER(12)=10 INPUT CARD> INPUT CARD> $SCF INPUT CARD> DIRSCF=.F. INPUT CARD> $END INPUT CARD> INPUT CARD> $TRANS DIRTRF=.F. $END INPUT CARD> INPUT CARD> $MCSCF INPUT CARD> FOCAS=.F. SOSCF=.F. FULLNR=.T. INPUT CARD> CISTEP=GUGA EKT=.F. QUAD=.F. JACOBI=.f. INPUT CARD> MAXIT=1000 INPUT CARD> $END INPUT CARD> INPUT CARD> $DRT INPUT CARD> NMCC=2 NDOC=6 NAOS=0 NBOS=0 NVAL=6 NEXT=0 ISTSYM=1 INPUT CARD> FORS=.TRUE. INPUT CARD> GROUP=D2H INPUT CARD> MXNINT= 600000 INPUT CARD> NPRT=0 INPUT CARD> $END ..... DONE SETTING UP THE RUN ..... 2757400 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=CCD IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- ethylen THE POINT GROUP OF THE MOLECULE IS DNH THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C1 6.0 0.0000000000 0.0000000000 -1.2651715488 C1 6.0 0.0000000000 0.0000000000 1.2651715488 H1 1.0 0.0000000000 -1.7515341057 2.3259314375 H1 1.0 0.0000000000 1.7515341057 -2.3259314375 H1 1.0 0.0000000000 -1.7515341057 -2.3259314375 H1 1.0 0.0000000000 1.7515341057 2.3259314375 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C1 C1 H1 H1 1 C1 0.0000000 1.3390000 * 2.1143192 * 1.0835973 * 2 C1 1.3390000 * 0.0000000 1.0835973 * 2.1143192 * 3 H1 2.1143192 * 1.0835973 * 0.0000000 3.0815802 4 H1 1.0835973 * 2.1143192 * 3.0815802 0.0000000 5 H1 1.0835973 * 2.1143192 * 2.4616600 * 1.8537440 * 6 H1 2.1143192 * 1.0835973 * 1.8537440 * 2.4616600 * H1 H1 1 C1 1.0835973 * 2.1143192 * 2 C1 2.1143192 * 1.0835973 * 3 H1 2.4616600 * 1.8537440 * 4 H1 1.8537440 * 2.4616600 * 5 H1 0.0000000 3.0815802 6 H1 3.0815802 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) C1 7 S 1 6665.0000000 0.000691583963 7 S 2 1000.0000000 0.005325796153 7 S 3 228.0000000 0.027060721042 7 S 4 64.7100000 0.101656846141 7 S 5 21.0600000 0.274574823617 7 S 6 7.4950000 0.448294318924 7 S 7 2.7970000 0.284902610715 7 S 8 0.5215000 0.015194859206 8 S 9 6665.0000000 -0.000293269653 8 S 10 1000.0000000 -0.002318035474 8 S 11 228.0000000 -0.011499786039 8 S 12 64.7100000 -0.046826727010 8 S 13 21.0600000 -0.128466168750 8 S 14 7.4950000 -0.301266272463 8 S 15 2.7970000 -0.255630702330 8 S 16 0.5215000 1.093793361012 9 S 17 0.1596000 1.000000000000 10 P 18 9.4390000 0.056979251590 10 P 19 2.0020000 0.313207211501 10 P 20 0.5456000 0.760376741738 11 P 21 0.1517000 1.000000000000 12 D 22 0.5500000 1.000000000000 H1 22 S 23 13.0100000 0.033498726390 22 S 24 1.9620000 0.234800801174 22 S 25 0.4446000 0.813682957883 23 S 26 0.1220000 1.000000000000 24 P 27 0.7270000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 24 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 50 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 = 16 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 8 NUMBER OF OCCUPIED ORBITALS (BETA ) = 8 TOTAL NUMBER OF ATOMS = 6 THE NUCLEAR REPULSION ENERGY IS 33.2988657450 $CONTRL OPTIONS --------------- SCFTYP=MCSCF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= 1 NOSYM = 0 MAXIT = 100 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 40 ICUT = 40 INTTYP=RYSQUAD GRDTYP=RYSQUAD QMTTOL= 1.0E-12 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 2757400 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= 2757400 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.00 DAYS. PARALL= F BALTYP= NXTVAL KDIAG= 0 COREFL= F ---------------- 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 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DIST ---------------------- MCSCF INPUT PARAMETERS ---------------------- CONVERGER SELECTION: FOCAS = F SOSCF = F FULLNR = T QUD = F JACOBI = F SECULAR EQUATION METHOD CISTEP = GUGA --- GENERAL INPUT OPTIONS: MAXIT = 1000 MICIT = 1 ACURCY= 1.000E-05 DAMP = 0.000 CANONC= T ENGTOL= 1.000E-10 EKT = F NPUNCH= 2 NWORD = 0 --- INPUT FOR FULLNR CONVERGER: METHOD=DM2 FORS = F DROPC = T LINSER= F FCORE = F NORB = 50 ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS DNH, NAXIS= 2, ORDER= 8 ------------------------------------------ -- 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 48 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE AG = 11 AU = 2 B3U = 4 B3G = 7 B1G = 2 B1U = 11 B2U = 7 B2G = 4 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ******************** 1 ELECTRON INTEGRALS ******************** TIME TO DO DIPOLE INTEGRALS= 0.01 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =MOREAD NORB = 48 NORDER= 0 MIX = F PRTMO = T PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY MOREAD ROUTINE. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 50 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 2 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 48 EIGENVALUES ARE DIAGONAL OF 1E- H IN MO BASIS SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 14 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 1=AG 2=B1U 3=AG 4=B1U 5=B2U 6=B3G 7=AG 8=B3U 9=B2G 10=B2U 11=B1U 12=AG 13=B1U 14=B3G 15=B2U 16=B3U 17=AG 18=AG 19=B1G 20=B1U 21=AU 22=B3U 23=B3G 24=B2G 25=B1U 26=AG 27=B2U 28=B3G 29=B2U 30=AG 31=B1U 32=B1G 33=B3U 34=B2G 35=AG 36=B2G 37=B3G 38=B2U 39=B1U 40=AU 41=AG 42=B1U 43=B3G 44=AG 45=B3G 46=B1U 47=B2U 48=B1U ---------------------- INITIAL GUESS ORBITALS ---------------------- 1 2 3 4 5 -21.7799 -21.7807 -7.6786 -6.6961 -6.6246 AG B1U AG B1U B2U 1 C 1 S 0.708188 0.708811 -0.022036 -0.011088 0.000000 2 C 1 S 0.002557 0.003170 0.294827 0.241844 0.000000 3 C 1 S -0.004075 -0.006457 0.189138 0.148152 0.000000 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.315069 6 C 1 Z -0.000254 -0.000148 0.063481 -0.161102 0.000000 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.114680 9 C 1 Z 0.000426 -0.001046 0.007953 -0.076932 0.000000 10 C 1 XX -0.000298 -0.000818 -0.007164 0.001167 0.000000 11 C 1 YY 0.000069 0.000448 -0.007578 0.009423 0.000000 12 C 1 ZZ 0.000228 0.000369 0.014742 -0.010590 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 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000915 16 C 2 S 0.708188 -0.708811 -0.022036 0.011088 0.000000 17 C 2 S 0.002557 -0.003170 0.294827 -0.241844 0.000000 18 C 2 S -0.004075 0.006457 0.189138 -0.148152 0.000000 19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.315069 21 C 2 Z 0.000254 -0.000148 -0.063481 -0.161102 0.000000 22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.114680 24 C 2 Z -0.000426 -0.001046 -0.007953 -0.076932 0.000000 25 C 2 XX -0.000298 0.000818 -0.007164 -0.001167 0.000000 26 C 2 YY 0.000069 -0.000448 -0.007578 -0.009423 0.000000 27 C 2 ZZ 0.000228 -0.000369 0.014742 0.010590 0.000000 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 -0.000915 31 H 3 S -0.000186 0.000395 0.132304 -0.196530 -0.208208 32 H 3 S 0.001040 -0.000707 0.017576 -0.036996 -0.062389 33 H 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 3 Y -0.000274 0.000456 0.015467 -0.019634 -0.009305 35 H 3 Z 0.000067 -0.000283 -0.009888 0.008201 0.010121 36 H 4 S -0.000186 -0.000395 0.132304 0.196530 0.208208 37 H 4 S 0.001040 0.000707 0.017576 0.036996 0.062389 38 H 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 4 Y 0.000274 0.000456 -0.015467 -0.019634 -0.009305 40 H 4 Z -0.000067 -0.000283 0.009888 0.008201 0.010121 41 H 5 S -0.000186 -0.000395 0.132304 0.196530 -0.208208 42 H 5 S 0.001040 0.000707 0.017576 0.036996 -0.062389 43 H 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 5 Y -0.000274 -0.000456 0.015467 0.019634 -0.009305 45 H 5 Z -0.000067 -0.000283 0.009888 0.008201 -0.010121 46 H 6 S -0.000186 0.000395 0.132304 -0.196530 0.208208 47 H 6 S 0.001040 -0.000707 0.017576 -0.036996 0.062389 48 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 49 H 6 Y 0.000274 -0.000456 -0.015467 0.019634 -0.009305 50 H 6 Z 0.000067 -0.000283 -0.009888 0.008201 -0.010121 6 7 8 9 10 -6.1780 -7.4380 -6.8236 -7.1488 -6.1674 B3G AG B3U B2G B2U 1 C 1 S 0.000000 -0.000219 0.000000 0.000000 0.000000 2 C 1 S 0.000000 0.065339 0.000000 0.000000 0.000000 3 C 1 S 0.000000 0.016692 0.000000 0.000000 0.000000 4 C 1 X 0.000000 0.000000 0.395340 0.626648 0.000000 5 C 1 Y 0.299939 0.000000 0.000000 0.000000 0.519662 6 C 1 Z 0.000000 0.417440 0.000000 0.000000 0.000000 7 C 1 X 0.000000 0.000000 0.283780 0.263361 0.000000 8 C 1 Y 0.104834 0.000000 0.000000 0.000000 0.081543 9 C 1 Z 0.000000 0.148623 0.000000 0.000000 0.000000 10 C 1 XX 0.000000 0.000983 0.000000 0.000000 0.000000 11 C 1 YY 0.000000 -0.018305 0.000000 0.000000 0.000000 12 C 1 ZZ 0.000000 0.017322 0.000000 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 0.026755 -0.027734 0.000000 15 C 1 YZ -0.039934 0.000000 0.000000 0.000000 0.149439 16 C 2 S 0.000000 -0.000219 0.000000 0.000000 0.000000 17 C 2 S 0.000000 0.065339 0.000000 0.000000 0.000000 18 C 2 S 0.000000 0.016692 0.000000 0.000000 0.000000 19 C 2 X 0.000000 0.000000 0.395340 -0.626648 0.000000 20 C 2 Y -0.299939 0.000000 0.000000 0.000000 0.519662 21 C 2 Z 0.000000 -0.417440 0.000000 0.000000 0.000000 22 C 2 X 0.000000 0.000000 0.283780 -0.263361 0.000000 23 C 2 Y -0.104834 0.000000 0.000000 0.000000 0.081543 24 C 2 Z 0.000000 -0.148623 0.000000 0.000000 0.000000 25 C 2 XX 0.000000 0.000983 0.000000 0.000000 0.000000 26 C 2 YY 0.000000 -0.018305 0.000000 0.000000 0.000000 27 C 2 ZZ 0.000000 0.017322 0.000000 0.000000 0.000000 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 2 XZ 0.000000 0.000000 -0.026755 -0.027734 0.000000 30 C 2 YZ -0.039934 0.000000 0.000000 0.000000 -0.149439 31 H 3 S 0.254858 -0.150512 0.000000 0.000000 0.400559 32 H 3 S 0.135440 -0.064488 0.000000 0.000000 0.105594 33 H 3 X 0.000000 0.000000 0.013330 -0.022640 0.000000 34 H 3 Y 0.005056 -0.010207 0.000000 0.000000 0.004766 35 H 3 Z -0.010599 -0.005045 0.000000 0.000000 0.016825 36 H 4 S 0.254858 -0.150512 0.000000 0.000000 -0.400559 37 H 4 S 0.135440 -0.064488 0.000000 0.000000 -0.105594 38 H 4 X 0.000000 0.000000 0.013330 0.022640 0.000000 39 H 4 Y -0.005056 0.010207 0.000000 0.000000 0.004766 40 H 4 Z 0.010599 0.005045 0.000000 0.000000 0.016825 41 H 5 S -0.254858 -0.150512 0.000000 0.000000 0.400559 42 H 5 S -0.135440 -0.064488 0.000000 0.000000 0.105594 43 H 5 X 0.000000 0.000000 0.013330 0.022640 0.000000 44 H 5 Y -0.005056 -0.010207 0.000000 0.000000 0.004766 45 H 5 Z -0.010599 0.005045 0.000000 0.000000 -0.016825 46 H 6 S -0.254858 -0.150512 0.000000 0.000000 -0.400559 47 H 6 S -0.135440 -0.064488 0.000000 0.000000 -0.105594 48 H 6 X 0.000000 0.000000 0.013330 -0.022640 0.000000 49 H 6 Y 0.005056 0.010207 0.000000 0.000000 0.004766 50 H 6 Z 0.010599 -0.005045 0.000000 0.000000 -0.016825 11 12 13 14 15 -7.1438 -5.7639 -5.9108 -6.2637 -5.3984 B1U AG B1U B3G B2U 1 C 1 S 0.191375 0.144178 -0.113263 0.000000 0.000000 2 C 1 S 0.707318 0.494644 -0.364145 0.000000 0.000000 3 C 1 S 0.509138 0.208388 -0.007591 0.000000 0.000000 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Y 0.000000 0.000000 0.000000 0.754433 0.488589 6 C 1 Z 0.520546 -0.448125 0.603961 0.000000 0.000000 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 -0.045547 -0.357977 9 C 1 Z 0.268086 0.003528 0.127062 0.000000 0.000000 10 C 1 XX 0.045958 0.075192 0.007564 0.000000 0.000000 11 C 1 YY 0.043753 -0.057417 0.065715 0.000000 0.000000 12 C 1 ZZ -0.089712 -0.017775 -0.073278 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 0.000000 15 C 1 YZ 0.000000 0.000000 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X 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 3 Y -0.193907 0.007588 0.619820 -0.545620 -0.695323 35 H 3 Z 0.742869 0.564826 0.114907 0.045198 0.301401 36 H 4 S -0.282929 0.246480 0.279681 -0.307762 -0.818809 37 H 4 S 0.019239 -0.152545 -1.512864 -1.209900 -1.866705 38 H 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 4 Y 0.193907 0.007588 -0.619820 0.545620 0.695323 40 H 4 Z -0.742869 0.564826 -0.114907 -0.045198 -0.301401 41 H 5 S -0.282929 0.246480 -0.279681 -0.307762 0.818809 42 H 5 S 0.019239 -0.152545 1.512864 -1.209900 1.866705 43 H 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 5 Y -0.193907 -0.007588 -0.619820 -0.545620 0.695323 45 H 5 Z -0.742869 0.564826 0.114907 -0.045198 0.301401 46 H 6 S -0.282929 -0.246480 -0.279681 -0.307762 0.818809 47 H 6 S 0.019239 0.152545 1.512864 -1.209900 1.866705 48 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 49 H 6 Y 0.193907 -0.007588 0.619820 0.545620 -0.695323 50 H 6 Z 0.742869 0.564826 -0.114907 0.045198 -0.301401 46 47 48 49 50 -2.7769 -2.5403 -2.3703 0.0000 0.0000 B1U B2U B1U ìô{ð 1 C 1 S -0.405446 0.000000 -0.177061 0.000000 0.000000 2 C 1 S -0.698442 0.000000 -0.248267 0.000000 0.000000 3 C 1 S 7.524773 0.000000 3.382308 0.000000 0.000000 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Y 0.000000 0.380018 0.000000 0.000000 0.000000 6 C 1 Z 0.054876 0.000000 -0.222627 0.000000 0.000000 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 1 Y 0.000000 1.527538 0.000000 0.000000 0.000000 9 C 1 Z 4.873797 0.000000 -0.768008 0.000000 0.000000 10 C 1 XX -0.494960 0.000000 -0.482151 0.000000 0.000000 11 C 1 YY 0.283711 0.000000 0.575979 0.000000 0.000000 12 C 1 ZZ 0.211249 0.000000 -0.093828 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 0.000000 15 C 1 YZ 0.000000 -0.479398 0.000000 0.000000 0.000000 16 C 2 S 0.405446 0.000000 0.177061 0.000000 0.000000 17 C 2 S 0.698442 0.000000 0.248267 0.000000 0.000000 18 C 2 S -7.524773 0.000000 -3.382308 0.000000 0.000000 19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 2 Y 0.000000 0.380018 0.000000 0.000000 0.000000 21 C 2 Z 0.054876 0.000000 -0.222627 0.000000 0.000000 22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 2 Y 0.000000 1.527538 0.000000 0.000000 0.000000 24 C 2 Z 4.873797 0.000000 -0.768008 0.000000 0.000000 25 C 2 XX 0.494960 0.000000 0.482151 0.000000 0.000000 26 C 2 YY -0.283711 0.000000 -0.575979 0.000000 0.000000 27 C 2 ZZ -0.211249 0.000000 0.093828 0.000000 0.000000 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 2 YZ 0.000000 0.479398 0.000000 0.000000 0.000000 31 H 3 S 0.405121 0.354408 0.481491 0.000000 0.000000 32 H 3 S -0.741734 1.577146 1.493236 0.000000 0.000000 33 H 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 3 Y -0.173189 0.475086 0.521940 0.000000 0.000000 35 H 3 Z -0.464820 -0.409543 -0.380010 0.000000 0.000000 36 H 4 S -0.405121 -0.354408 -0.481491 0.000000 0.000000 37 H 4 S 0.741734 -1.577146 -1.493236 0.000000 0.000000 38 H 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 4 Y -0.173189 0.475086 0.521940 0.000000 0.000000 40 H 4 Z -0.464820 -0.409543 -0.380010 0.000000 0.000000 41 H 5 S -0.405121 0.354408 -0.481491 0.000000 0.000000 42 H 5 S 0.741734 1.577146 -1.493236 0.000000 0.000000 43 H 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 5 Y 0.173189 0.475086 -0.521940 0.000000 0.000000 45 H 5 Z -0.464820 0.409543 -0.380010 0.000000 0.000000 46 H 6 S 0.405121 -0.354408 0.481491 0.000000 0.000000 47 H 6 S -0.741734 -1.577146 1.493236 0.000000 0.000000 48 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 49 H 6 Y 0.173189 0.475086 -0.521940 0.000000 0.000000 50 H 6 Z -0.464820 0.409543 -0.380010 0.000000 0.000000 ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ---------------------- 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 90696 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1275 INTEGRALS, T= 0.01 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 5 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 32 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 124 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 628 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 2394 II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC = 618 II,JST,KST,LST = 14 1 1 1 NREC = 2 INTLOC = 618 II,JST,KST,LST = 15 1 1 1 NREC = 2 INTLOC = 618 II,JST,KST,LST = 16 1 1 1 NREC = 2 INTLOC = 618 II,JST,KST,LST = 17 1 1 1 NREC = 2 INTLOC = 618 II,JST,KST,LST = 18 1 1 1 NREC = 2 INTLOC = 618 II,JST,KST,LST = 19 1 1 1 NREC = 2 INTLOC = 618 II,JST,KST,LST = 20 1 1 1 NREC = 2 INTLOC = 618 II,JST,KST,LST = 21 1 1 1 NREC = 2 INTLOC = 618 II,JST,KST,LST = 22 1 1 1 NREC = 2 INTLOC = 618 II,JST,KST,LST = 23 1 1 1 NREC = 2 INTLOC =11465 II,JST,KST,LST = 24 1 1 1 NREC = 3 INTLOC =13036 SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 142850 10 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.28 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ----------------- MCSCF CALCULATION ----------------- ----- NUCLEAR ENERGY ----- = 33.2988657450 ----------------------- ---------------------------- GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE ----------------------- ---------------------------- GROUP=D2H NPRT= 0 FORS= T INTACT= F FOCI= F MXNINT= 600000 SOCI= F MXNEME= 10000 IEXCIT= 0 -CORE- -INTERNAL- -EXTERNAL- NFZC= 0 NDOC= 6 NEXT= 0 NMCC= 2 NAOS= 0 NFZV= 0 NBOS= 0 NALP= 0 NVAL= 6 THE MAXIMUM ELECTRON EXCITATION WILL BE 12 SYMMETRIES FOR THE 2 CORE, 12 ACTIVE, 0 EXTERNAL MO-S ARE CORE= AG B1U ACTIVE= AG B1U B2U B3G AG B3U B2G B2U B1U AG DOC DOC DOC DOC DOC DOC VAL VAL VAL VAL ACTIVE= B1U B3G VAL VAL MOLECULAR CHARGE = 0 NUMBER OF ALPHA ELECTRONS = 8 NUMBER OF BETA ELECTRONS = 8 THE ELECTRONIC STATE IS 1-AG THE DISTINCT ROW TABLE HAS 488 ROWS. THE WAVEFUNCTION CONTAINS 29248 WALKS (CSF-S). DETERMINANT CONTRIBUTION TO CSF'S (BETA IS MINUS) ------------------------------------------------- CASE VECTOR = 1 1144 FOR MS=S-0 CSF 1: C( 1)= 1.000000 : 8 -8 7 -7 CASE VECTOR = 2 1414 FOR MS=S-0 CSF 2: C( 1)= 1.000000 : 9 -9 7 -7 CASE VECTOR = 3 1441 FOR MS=S-0 CSF 3: C( 1)= 1.000000 : 9 -9 8 -8 CASE VECTOR = 4 2233 FOR MS=S-0 CSF 4: C( 1)=-0.577350 : -10 -9 8 7 C( 2)= 0.288675 : -10 9 -8 7 C( 3)= 0.288675 : 10 -9 -8 7 C( 4)= 0.288675 : -10 9 8 -7 C( 5)= 0.288675 : 10 -9 8 -7 C( 6)=-0.577350 : 10 9 -8 -7 CASE VECTOR = 5 2323 FOR MS=S-0 CSF 5: C( 1)= 0.500000 : -10 9 -8 7 C( 2)=-0.500000 : 10 -9 -8 7 C( 3)=-0.500000 : -10 9 8 -7 C( 4)= 0.500000 : 10 -9 8 -7 CASE VECTOR = 6 4114 FOR MS=S-0 CSF 6: C( 1)= 1.000000 : 10-10 7 -7 CASE VECTOR = 7 4141 FOR MS=S-0 CSF 7: C( 1)= 1.000000 : 10-10 8 -8 CASE VECTOR = 8 4411 FOR MS=S-0 CSF 8: C( 1)= 1.000000 : 10-10 9 -9 TOTAL NUMBER OF INTEGRALS = 612 NUMBER OF INTEGRALS/GROUP = 612 NUMBER OF INTEGRAL GROUPS = 1 MAXIMUM RECORD SIZES ARE 29248 FOR UNIT 11 29248 FOR UNIT 12 30001 FOR UNIT 15 30001 FOR UNIT 16 ...... END OF -DRT- GENERATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ------------------------------- PARTIAL INTEGRAL TRANSFORMATION ------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 2 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 14 TOTAL NUMBER OF MOLECULAR ORBITALS = 48 TOTAL NUMBER OF ATOMIC ORBITALS = 50 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 AO INTEGRALS WILL BE READ IN FROM DISK... # OF WORDS AVAILABLE = 2757400 # OF WORDS NEEDED = 965102 FOR IN MEMORY TRANSFORMATION CHOOSING IN MEMORY PARTIAL TRANSFORMATION... TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 32824 ----- FROZEN CORE ENERGY = -78.5301194734 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 0.10 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ------------------------ GUGA-CI INTEGRAL SORTING ------------------------ 630505 WORDS NEEDED TO SORT 612 GUGA INTEGRALS IN MEMORY 2757400 WORDS ARE AVAILABLE CHOOSING IN-MEMORY SORTING... IN CORE ALGORITHM SORTED 20 NON-ZERO 1E- INTEGRALS IN CORE ALGORITHM SORTED 533 NON-ZERO 2E- INTEGRALS ...... END OF INTEGRAL SORTING ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ------------------------- --------------------------------------- ENERGY MATRIX CALCULATION WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE ------------------------- --------------------------------------- COMPUTING THE HAMILTONIAN FOR THE 29248 CSF-S... 8445070 IS THE TOTAL NUMBER OF GENERATED LOOPS 8445070 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM 0 WERE CREATED IMPLICITLY 7903035 IS THE TOTAL NUMBER OF PROCESSED LOOPS 210339 DIAGONAL LOOPS ARE STORED ON WORK15 IN 22 BUFFERS OF 10000 ELEMENTS. 7692696 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN 770 BUFFERS OF 10000 ELEMENTS. ...... END OF ENERGY MATRIX CALCULATION ...... STEP CPU TIME = 3.19 TOTAL CPU TIME = 3.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.0 SECONDS, CPU UTILIZATION IS 122.67% ----------------------------------------- DAVIDSON METHOD CI-MATRIX DIAGONALIZATION WRITTEN BY STEVE ELBERT ----------------------------------------- NUMBER OF STATES REQUESTED = 1 MAX. NUMB. OF EXPAN. VEC = 30 MAX. NUMB. IMPROVED STATES = 1 MAX. NUMB. OF ITERATIONS = 500 CONVERGENCE CRITERION = 1.0E-05 CHOOSING OUT OF MEMORY STORAGE OF HAMILTONIAN, AND IN MEMORY STORAGE OF TRIAL VECTORS. NUMBER OF WORDS AVAILABLE = 2757400 NUMBER OF WORDS USED = 2050018 ENERGY MATRIX BUFFER SIZE = 10000 ITER. NO.JUST IMPROVED ENERGY AND STATE 0 6(MAX.TOL.STATE) -78.066887196 1 1 6 0.38129525 5 -78.166826580 1 2 5 0.15688491 3 -78.176697991 1 3 4 0.06042835 3 -78.177346891 1 4 3 0.01490922 2 -78.177396627 1 5 2 0.00104749 1 -78.177401340 1 6 1 0.00033010 1 -78.177401806 1 7 1 0.00009896 1 -78.177401848 1 8 1 0.00002881 1 -78.177401852 1 9 1 0.00000946 1 -78.177401852 1 STATE # 1 ENERGY = -78.177401852 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.955895 222222000000 2 -0.165224 222220200000 ...... END OF CI-MATRIX DIAGONALIZATION ...... STEP CPU TIME = 4.51 TOTAL CPU TIME = 8.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 102.38% ------------------------------------- 2-PARTICLE DENSITY MATRIX CALCULATION ------------------------------------- 2 BODY DENSITY IS AN AVERAGE OF 1 STATE(S). STATE WEIGHT ENERGY 1 1.000000 -78.1774018525 8445070 -DM2- LOOPS WERE GENERATED 8445070 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM 0 WERE CREATED IMPLICITLY 1 RECORDS OF LENGTH600000 WRITTEN TO FILE 15 ...... END OF 2-PARTICLE DENSITY MATRIX CALCULATION ...... STEP CPU TIME = 3.05 TOTAL CPU TIME = 11.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 102.18% ---------------------------------- 2-PARTICLE DENSITY MATRIX LABELING ---------------------------------- 646841 WORDS NEEDED TO LABEL DM2 MATRIX 1 RECORDS OF LENGTH600000 READ FROM FILE 15 1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 16 ...... END OF 2-PARTICLE DENSITY MATRIX LABELING ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 11.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 102.91% -------------- -DM2- ORDERING -------------- 33160 WORDS NEEDED ( 2757400 AVAILABLE) TO ORDER DM2 IN MEMORY CHOOSING IN MEMORY ORDERING... 1 RECORDS OF LENGTH 15000 READ FROM FILE 16 533 DM2 VALUES IN 1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 15 ...... END OF -DM2- ORDERING ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 102.91% -------------------------------- ----------------------------- MCHF NEWTON-RAPHSON OPTIMIZATION CODE WRITTEN BY MICHEL DUPUIS -------------------------------- ----------------------------- FORMING FOCK OPERATOR OVER ACTIVE ORBITAL DENSITY, MEMORY= 43175 STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 102.91% MEMORY DEMAND FOR 2 ELECTRON NTN-RPH CONTRIBUTIONS METHOD=DM2 NEEDS 151452 WORDS METHOD=TEI NEEDS 43413 WORDS TOTAL AVAILABLE MEMORY IS 2757400 WORDS CHOOSING DM2 DRIVEN METHOD... FORMING -LGR- + -COU- + -EXC- FROM (IJ//KL) INTEGRALS STEP CPU TIME = 0.02 TOTAL CPU TIME = 11.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 103.09% FORMING -LGR- + -COU- + -EXC- FROM (AJ//KL) INTEGRALS STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 103.09% FORMING -COU- FROM (AB//KL) INTEGRALS STEP CPU TIME = 0.01 TOTAL CPU TIME = 11.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 103.18% FORMING -EXC- FROM (AJ//BL) INTEGRALS ..... DONE WITH 2 ELECTRON CONTRIBUTIONS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 103.18% ..... DONE WITH 1 ELECTRON CONTRIBUTIONS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 103.18% NUMBER OF INDEPENDENT ORBITAL ROTATION PARAMETERS = 96 ..... DONE SOLVING NEWTON-RAPHSON EQUATIONS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 103.18% ..... DONE WITH NTN-RPH ORBITAL ROTATIONS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 103.18% MAXIMUM MEMORY USED BY NTN-RPH CODE WAS 151452 WORDS. ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP 1 -78.177401852 -0.177401852 0.013301 16 8 6.199E-02 1 0.0000 2 -78.182235458 -0.004833605 0.003629 15 10 1.634E-02 1 0.0000 3 -78.183098645 -0.000863187 0.001770 15 10 3.709E-03 1 0.0000 4 -78.183279442 -0.000180798 0.000817 15 10 7.842E-04 1 0.0000 5 -78.183316905 -0.000037463 0.000371 15 10 1.617E-04 1 0.0000 6 -78.183324575 -0.000007670 0.000167 15 10 3.292E-05 1 0.0000 7 -78.183326134 -0.000001559 0.000075 15 10 6.672E-06 1 0.0000 8 -78.183326450 -0.000000317 0.000034 15 10 1.360E-06 1 0.0000 9 -78.183326515 -0.000000064 0.000015 15 10 2.731E-07 1 0.0000 10 -78.183326528 -0.000000013 0.000007 15 10 5.428E-08 1 0.0000 11 -78.183326528 0.000000000 0.000007 15 10 5.419E-08 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -78.1833265277 AFTER 11 ITERATIONS -MCCI- BASED ON OPTIMIZED ORBITALS ---------------------------------- PLEASE NOTE: IF THE ACTIVE ORBITALS ARE CANONICALIZED BELOW, THE FOLLOWING CI EXPANSION COEFFICIENTS AND THE DENSITY DO NOT CORRESPOND TO THE PRINTED ORBITALS. THE PRINTED EXPANSIONS MATCH THE ORBITALS USED DURING THE LAST ITERATION. IF YOU WISH TO SEE CI EXPANSIONS BASED ON THE CANONICAL (OR NATURAL) ORBITALS, YOU MUST RUN A CI CALCULATION WITH THAT ORBITAL CHOICE READ IN $VEC. STATE # 1 ENERGY = -78.183326528 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.956354 222222000000 2 -0.161720 222220200000 99 0.059427 221122010001 1865 0.059130 122221101000 7976 0.050329 212221100100 DENSITY MATRIX OVER ACTIVE MO-S 1 2 3 4 5 1 1.9850278 2 0.0000000 1.9799680 3 0.0000000 0.0000000 1.9786578 4 0.0000000 0.0000000 0.0000000 1.9767440 5 0.0008844 0.0000000 0.0000000 0.0000000 1.9756075 6 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 8 0.0000000 0.0000000 -0.0043281 0.0000000 0.0000000 9 0.0000000 -0.0030251 0.0000000 0.0000000 0.0000000 10 -0.0033715 0.0000000 0.0000000 0.0000000 0.0032124 11 0.0000000 0.0052563 0.0000000 0.0000000 0.0000000 12 0.0000000 0.0000000 0.0000000 -0.0037001 0.0000000 6 7 8 9 10 6 1.9268860 7 0.0000000 0.0741185 8 0.0000000 0.0000000 0.0208268 9 0.0000000 0.0000000 0.0000000 0.0216897 10 0.0000000 0.0000000 0.0000000 0.0000000 0.0219848 11 0.0000000 0.0000000 0.0000000 -0.0021409 0.0000000 12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 11 12 11 0.0196311 12 0.0000000 0.0188580 FORMING THE "STANDARD FOCK OPERATOR" USING INTEGRALS FROM DISK... 2 FILLED, 12 ACTIVE, AND 34 VIRTUAL ORBITALS WILL BE CANONICALIZED ---------------------- MCSCF NATURAL ORBITALS ---------------------- 1 2 3 4 5 -11.2050 -11.2037 1.9851 1.9800 1.9787 1 C 1 S 0.708420 0.709005 -0.016392 0.005819 0.000000 2 C 1 S 0.001130 0.001795 0.301596 -0.240725 0.000000 3 C 1 S -0.005416 -0.007691 0.186258 -0.147995 0.000000 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Y 0.000000 0.000000 0.000000 0.000000 -0.316345 6 C 1 Z 0.001638 0.001143 0.107344 0.161832 0.000000 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 -0.107306 9 C 1 Z 0.001150 -0.000546 0.021832 0.068381 0.000000 10 C 1 XX -0.000231 -0.000852 -0.006405 -0.000489 0.000000 11 C 1 YY 0.000041 0.000358 -0.009982 -0.010466 0.000000 12 C 1 ZZ 0.000190 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0.000000 34 H 3 Y 0.000000 -0.426145 -0.443579 0.655170 -0.625004 35 H 3 Z 0.000000 0.491634 -0.392375 0.145093 0.567877 36 H 4 S 0.000000 -0.200837 -0.047828 -0.243118 -0.672327 37 H 4 S 0.000000 -0.472377 -0.242604 -0.329133 -0.251517 38 H 4 X -0.541609 0.000000 0.000000 0.000000 0.000000 39 H 4 Y 0.000000 0.426145 0.443579 0.655170 0.625004 40 H 4 Z 0.000000 -0.491634 0.392375 0.145093 -0.567877 41 H 5 S 0.000000 0.200837 -0.047828 -0.243118 -0.672327 42 H 5 S 0.000000 0.472377 -0.242604 -0.329133 -0.251517 43 H 5 X 0.541609 0.000000 0.000000 0.000000 0.000000 44 H 5 Y 0.000000 0.426145 -0.443579 -0.655170 -0.625004 45 H 5 Z 0.000000 0.491634 0.392375 0.145093 -0.567877 46 H 6 S 0.000000 0.200837 -0.047828 0.243118 -0.672327 47 H 6 S 0.000000 0.472377 -0.242604 0.329133 -0.251517 48 H 6 X 0.541609 0.000000 0.000000 0.000000 0.000000 49 H 6 Y 0.000000 -0.426145 0.443579 -0.655170 0.625004 50 H 6 Z 0.000000 -0.491634 -0.392375 0.145093 0.567877 46 47 48 2.7688 3.0929 3.3576 B2U B1U B3G 1 C 1 S 0.000000 -0.069160 0.000000 2 C 1 S 0.000000 0.013288 0.000000 3 C 1 S 0.000000 3.140891 0.000000 4 C 1 X 0.000000 0.000000 0.000000 5 C 1 Y 0.990117 0.000000 -0.481746 6 C 1 Z 0.000000 -0.660012 0.000000 7 C 1 X 0.000000 0.000000 0.000000 8 C 1 Y 0.663501 0.000000 -0.643010 9 C 1 Z 0.000000 0.649189 0.000000 10 C 1 XX 0.000000 -0.733310 0.000000 11 C 1 YY 0.000000 1.273851 0.000000 12 C 1 ZZ 0.000000 -0.540542 0.000000 13 C 1 XY 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 15 C 1 YZ -0.775942 0.000000 1.954325 16 C 2 S 0.000000 0.069160 0.000000 17 C 2 S 0.000000 -0.013288 0.000000 18 C 2 S 0.000000 -3.140891 0.000000 19 C 2 X 0.000000 0.000000 0.000000 20 C 2 Y 0.990117 0.000000 0.481746 21 C 2 Z 0.000000 -0.660012 0.000000 22 C 2 X 0.000000 0.000000 0.000000 23 C 2 Y 0.663501 0.000000 0.643010 24 C 2 Z 0.000000 0.649189 0.000000 25 C 2 XX 0.000000 0.733310 0.000000 26 C 2 YY 0.000000 -1.273851 0.000000 27 C 2 ZZ 0.000000 0.540542 0.000000 28 C 2 XY 0.000000 0.000000 0.000000 29 C 2 XZ 0.000000 0.000000 0.000000 30 C 2 YZ 0.775942 0.000000 1.954325 31 H 3 S 0.793253 0.973222 1.122469 32 H 3 S 0.456603 0.262022 0.188651 33 H 3 X 0.000000 0.000000 0.000000 34 H 3 Y 0.716894 0.423840 0.776854 35 H 3 Z -0.434061 -0.713432 -0.079087 36 H 4 S -0.793253 -0.973222 1.122469 37 H 4 S -0.456603 -0.262022 0.188651 38 H 4 X 0.000000 0.000000 0.000000 39 H 4 Y 0.716894 0.423840 -0.776854 40 H 4 Z -0.434061 -0.713432 0.079087 41 H 5 S 0.793253 -0.973222 -1.122469 42 H 5 S 0.456603 -0.262022 -0.188651 43 H 5 X 0.000000 0.000000 0.000000 44 H 5 Y 0.716894 -0.423840 -0.776854 45 H 5 Z 0.434061 -0.713432 -0.079087 46 H 6 S -0.793253 0.973222 -1.122469 47 H 6 S -0.456603 0.262022 -0.188651 48 H 6 X 0.000000 0.000000 0.000000 49 H 6 Y 0.716894 -0.423840 0.776854 50 H 6 Z 0.434061 -0.713432 0.079087 .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 80.44 TOTAL CPU TIME = 91.8 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 92.0 SECONDS, CPU UTILIZATION IS 99.77% ---------------------------------------------------------------- PROPERTY VALUES FOR THE MCSCF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -169.9839524576 TWO ELECTRON ENERGY = 58.5017601849 NUCLEAR REPULSION ENERGY = 33.2988657450 ------------------ TOTAL ENERGY = -78.1833265277 ELECTRON-ELECTRON POTENTIAL ENERGY = 58.5017601849 NUCLEUS-ELECTRON POTENTIAL ENERGY = -248.2076654260 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 33.2988657450 ------------------ TOTAL POTENTIAL ENERGY = -156.4070394960 TOTAL KINETIC ENERGY = 78.2237129683 VIRIAL RATIO (V/T) = 1.9994837059 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 1.985115 1.979987 1.978667 1 1.000262 1.000416 0.803343 0.556899 0.555488 2 1.000262 1.000416 0.803343 0.556899 0.555488 3 -0.000131 -0.000208 0.094607 0.216547 0.216923 4 -0.000131 -0.000208 0.094607 0.216547 0.216923 5 -0.000131 -0.000208 0.094607 0.216547 0.216923 6 -0.000131 -0.000208 0.094607 0.216547 0.216923 6 7 8 9 10 1.976751 1.975532 1.926886 0.074118 0.023021 1 0.407342 0.710481 0.953658 0.036854 0.007444 2 0.407342 0.710481 0.953658 0.036854 0.007444 3 0.290517 0.138642 0.004893 0.000103 0.002033 4 0.290517 0.138642 0.004893 0.000103 0.002033 5 0.290517 0.138642 0.004893 0.000103 0.002033 6 0.290517 0.138642 0.004893 0.000103 0.002033 11 12 13 14 0.021974 0.020817 0.018851 0.018281 1 0.005743 0.005054 0.005880 0.007616 2 0.005743 0.005054 0.005880 0.007616 3 0.002622 0.002677 0.001773 0.000762 4 0.002622 0.002677 0.001773 0.000762 5 0.002622 0.002677 0.001773 0.000762 6 0.002622 0.002677 0.001773 0.000762 WARNING! MCSCF POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS. IGNORE THE ABOVE DATA FOR MCSCF FUNCTIONS WHICH ARE NOT OF -FORS- TYPE. THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY MCSCF WAVEFUNCTION. ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 2.00424 1.86907 2 C 1 S 0.67037 0.48438 3 C 1 S 0.42291 0.28853 4 C 1 X 0.55994 0.50431 5 C 1 Y 0.70649 0.61922 6 C 1 Z 0.76140 0.67140 7 C 1 X 0.41932 0.43846 8 C 1 Y 0.23999 0.40303 9 C 1 Z 0.21825 0.32882 10 C 1 XX 0.01143 0.08764 11 C 1 YY 0.00361 0.16969 12 C 1 ZZ 0.00000 0.18849 13 C 1 XY 0.01125 0.00000 14 C 1 XZ 0.02728 0.02327 15 C 1 YZ 0.00000 0.07748 16 C 2 S 2.00424 1.86907 17 C 2 S 0.67037 0.48438 18 C 2 S 0.42291 0.28853 19 C 2 X 0.55994 0.50431 20 C 2 Y 0.70649 0.61922 21 C 2 Z 0.76140 0.67140 22 C 2 X 0.41932 0.43846 23 C 2 Y 0.23999 0.40303 24 C 2 Z 0.21825 0.32882 25 C 2 XX 0.01143 0.08764 26 C 2 YY 0.00361 0.16969 27 C 2 ZZ 0.00000 0.18849 28 C 2 XY 0.01125 0.00000 29 C 2 XZ 0.02728 0.02327 30 C 2 YZ 0.00000 0.07748 31 H 3 S 0.75965 0.59924 32 H 3 S 0.18386 0.25147 33 H 3 X 0.00500 0.01723 34 H 3 Y 0.01524 0.03505 35 H 3 Z 0.00801 0.02013 36 H 4 S 0.75965 0.59924 37 H 4 S 0.18386 0.25147 38 H 4 X 0.00500 0.01723 39 H 4 Y 0.01524 0.03505 40 H 4 Z 0.00801 0.02013 41 H 5 S 0.75965 0.59924 42 H 5 S 0.18386 0.25147 43 H 5 X 0.00500 0.01723 44 H 5 Y 0.01524 0.03505 45 H 5 Z 0.00801 0.02013 46 H 6 S 0.75965 0.59924 47 H 6 S 0.18386 0.25147 48 H 6 X 0.00500 0.01723 49 H 6 Y 0.01524 0.03505 50 H 6 Z 0.00801 0.02013 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.6670604 2 0.6664157 4.6670604 3 -0.0248319 0.3863338 0.6556035 4 0.3863338 -0.0248319 0.0070916 0.6556035 5 0.3863338 -0.0248319 -0.0121311 -0.0403058 0.6556035 6 -0.0248319 0.3863338 -0.0403058 -0.0121311 0.0070916 6 6 0.6556035 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C1 6.056480 -0.056480 6.153783 -0.153783 2 C1 6.056480 -0.056480 6.153783 -0.153783 3 H1 0.971760 0.028240 0.923109 0.076891 4 H1 0.971760 0.028240 0.923109 0.076891 5 H1 0.971760 0.028240 0.923109 0.076891 6 H1 0.971760 0.028240 0.923109 0.076891 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 C1 3.10 2.91 0.05 0.00 0.00 0.00 0.00 6.06 2 C1 3.10 2.91 0.05 0.00 0.00 0.00 0.00 6.06 3 H1 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 4 H1 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 5 H1 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 6 H1 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 91.8 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 92.0 SECONDS, CPU UTILIZATION IS 99.79% 2050018 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon Dec 15 17:18:43 2014 ---------------------------------------- CPU timing information for all processes ======================================== 0: 82.037528 + 9.801509 = 91.839037 1: 47.519775 + 45.931017 = 93.450792 ---------------------------------------- DDI: 1128 bytes (0.0 MB / 0 MWords) used by master data server. ----- accounting info ----- Mon Dec 15 17:18:45 CET 2014 Files used on the master node lpqsv7.ups-tlse.fr were: -rw-r--r-- 1 giner users 51403 Dec 15 17:18 /tmp/ethylen.CAS1212.dat -rw-r--r-- 1 giner users 40223 Dec 15 17:17 /tmp/ethylen.CAS1212.F05 -rw-r--r-- 1 giner users 1800160 Dec 15 17:17 /tmp/ethylen.CAS1212.F08 -rw-r--r-- 1 giner users 550256 Dec 15 17:18 /tmp/ethylen.CAS1212.F09 -rw-r--r-- 1 giner users 4711680 Dec 15 17:18 /tmp/ethylen.CAS1212.F10 -rw-r--r-- 1 giner users 558760 Dec 15 17:17 /tmp/ethylen.CAS1212.F11 -rw-r--r-- 1 giner users 234176 Dec 15 17:18 /tmp/ethylen.CAS1212.F12 -rw-r--r-- 1 giner users 4800008 Dec 15 17:18 /tmp/ethylen.CAS1212.F14 -rw-r--r-- 1 giner users 180864 Dec 15 17:18 /tmp/ethylen.CAS1212.F15 -rw-r--r-- 1 giner users 38016 Dec 15 17:18 /tmp/ethylen.CAS1212.F16 129.926u 55.923s 1:34.59 196.4% 0+0k 0+3555200io 0pf+0w