----- GAMESS execution script ----- This job is running on host under operating system Linux at Tue Jan 31 16:25:35 JST 2006 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/hda8 71695228 10852 68042444 1% /work1 Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /home/user/devel/gamess0411/gamess.00.x f1_gms3 ****************************************************** * GAMESS VERSION = 22 NOV 2004 (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) * ******************* PC-UNIX 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, 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, HEATHER NETZLOFF, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, 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 ODENSE UNIVERSITY: 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, 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 EXECUTION OF GAMESS BEGUN Tue Jan 31 16:25:36 2006 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL MAXIT=100 SCFTYP=RHF RUNTYP=VSCF MPLEVL=2 INPUT CARD> ISPHER=1 UNITS=ANGS $END INPUT CARD> $SYSTEM TIMLIM=100000 MEMORY=30000000 $END INPUT CARD> $MP2 NACORE=1 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $VSCF NGRID=12 NCOUP=2 PETYP=QFF $END INPUT CARD> $DATA INPUT CARD> H2O: MP2/cc-pVTZ (QFF CC-VSCF) INPUT CARD>CNV 2 INPUT CARD> INPUT CARD> O 8.0 0.0000000000 0.0000000000 0.1308851785 INPUT CARD> S 8 INPUT CARD> 1 15330.00000000 0.00050800 INPUT CARD> 2 2299.00000000 0.00392900 INPUT CARD> 3 522.40000000 0.02024300 INPUT CARD> 4 147.30000000 0.07918100 INPUT CARD> 5 47.55000000 0.23068700 INPUT CARD> 6 16.76000000 0.43311800 INPUT CARD> 7 6.20700000 0.35026000 INPUT CARD> 8 0.68820000 -0.00815400 INPUT CARD> S 8 INPUT CARD> 1 15330.00000000 -0.00011500 INPUT CARD> 2 2299.00000000 -0.00089500 INPUT CARD> 3 522.40000000 -0.00463600 INPUT CARD> 4 147.30000000 -0.01872400 INPUT CARD> 5 47.55000000 -0.05846300 INPUT CARD> 6 16.76000000 -0.13646300 INPUT CARD> 7 6.20700000 -0.17574000 INPUT CARD> 8 0.68820000 0.60341800 INPUT CARD> S 1 INPUT CARD> 1 1.75200000 1.00000000 INPUT CARD> S 1 INPUT CARD> 1 0.23840000 1.00000000 INPUT CARD> P 3 INPUT CARD> 1 34.46000000 0.01592800 INPUT CARD> 2 7.74900000 0.09974000 INPUT CARD> 3 2.28000000 0.31049200 INPUT CARD> P 1 INPUT CARD> 1 0.71560000 1.00000000 INPUT CARD> P 1 INPUT CARD> 1 0.21400000 1.00000000 INPUT CARD> D 1 INPUT CARD> 1 2.31400000 1.00000000 INPUT CARD> D 1 INPUT CARD> 1 0.64500000 1.00000000 INPUT CARD> F 1 INPUT CARD> 1 1.42800000 1.00000000 INPUT CARD> INPUT CARD> H 1.0 0.7532810961 0.0000000000 -0.4627590892 INPUT CARD> S 3 ..... DONE SETTING UP THE RUN ..... 30000000 WORDS OF MEMORY AVAILABLE RUN TITLE --------- H2O: MP2/cc-pVTZ (QFF CC-VSCF) THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 2 *** WARNING! ATOM 1 SHELL 1 TYPE S HAS NORMALIZATION 1.02401242 *** WARNING! ATOM 1 SHELL 2 TYPE S HAS NORMALIZATION 1.71509575 *** WARNING! ATOM 1 SHELL 5 TYPE P HAS NORMALIZATION 2.58434766 *** WARNING! ATOM 2 SHELL 11 TYPE S HAS NORMALIZATION 4.20152657 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 0.0000000000 0.0000000000 0.2473371232 H 1.0 -1.4234948634 0.0000000000 -0.8744878769 H 1.0 1.4234948634 0.0000000000 -0.8744878769 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O H H 1 O 0.0000000 0.9590860 * 0.9590860 * 2 H 0.9590860 * 0.0000000 1.5065622 * 3 H 0.9590860 * 1.5065622 * 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 COEFFICIENTS O 1 S 1 15330.0000000 0.000520198307 1 S 2 2299.0000000 0.004023344781 1 S 3 522.4000000 0.020729083329 1 S 4 147.3000000 0.081082327080 1 S 5 47.5500000 0.236226352118 1 S 6 16.7600000 0.443518209420 1 S 7 6.2070000 0.358670588689 1 S 8 0.6882000 -0.008349797237 2 S 9 15330.0000000 -0.000197236012 2 S 10 2299.0000000 -0.001535010700 2 S 11 522.4000000 -0.007951183914 2 S 12 147.3000000 -0.032113452892 2 S 13 47.5500000 -0.100269643049 2 S 14 16.7600000 -0.234047111838 2 S 15 6.2070000 -0.301410927756 2 S 16 0.6882000 1.034919649508 3 S 17 1.7520000 1.000000000000 4 S 18 0.2384000 1.000000000000 5 P 19 34.4600000 0.041163489568 5 P 20 7.7490000 0.257762835858 5 P 21 2.2800000 0.802419274427 6 P 22 0.7156000 1.000000000000 7 P 23 0.2140000 1.000000000000 8 D 24 2.3140000 1.000000000000 9 D 25 0.6450000 1.000000000000 10 F 26 1.4280000 1.000000000000 H 17 S 27 33.8700000 0.025494863235 17 S 28 5.0950000 0.190362765893 17 S 29 1.1590000 0.852162022245 18 S 30 0.3258000 1.000000000000 19 S 31 0.1027000 1.000000000000 20 P 32 1.4070000 1.000000000000 21 P 33 0.3880000 1.000000000000 22 D 34 1.0570000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 22 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 65 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 = 10 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 9.1792741705 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=VSCF EXETYP=RUN MPLEVL= 2 CITYP =NONE CCTYP =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE ECP =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 = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 30000000 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= 30000000 WORDS. TIMLIM= 100000.00 MINUTES, OR 69.44 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 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F ----------------------- MP2 CONTROL INFORMATION ----------------------- NACORE = 1 NBCORE = 1 LMOMP2 = F AOINTS = DUP METHOD = 2 NWORD = 0 MP2PRP = F OSPT = NONE CUTOFF = 1.00E-09 CPHFBS = BASISAO NUMBER OF CORE -A- ORBITALS = 1 NUMBER OF CORE -B- ORBITALS = 1 NUMBER OF OCC. -A- ORBITALS = 5 NUMBER OF OCC. -B- ORBITALS = 5 NUMBER OF MOLECULAR ORBITALS = 65 NUMBER OF BASIS FUNCTIONS = 65 ------------------------------------------ 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 58 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 23 A2 = 7 B1 = 17 B2 = 11 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% --------------------- VSCF INPUT PARAMETERS --------------------- PETYP=QFF VDPT= T VCI= F NGRID= 12 NCOUP= 2 IEXC= 1 DMDR= F MPDIP= T READV= F ICAS1= 1 ICAS2= 3 VCFCT= 1.00 SFACT= 1.0E-05 STPSZ= 5.0E-01 $HESS GROUP READ FROM CARDS ENERGY IS -76.3186577397 E(NUC) IS 9.1792741705 8719 WORDS OF MEMORY ARE NEEDED FOR VSCF STORAGE HARMONIC VIBRATIONAL ANALYSIS FOR THE INPUT HESSIAN -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ATOMIC WEIGHTS (AMU) 1 O 15.99491 2 H 1.00783 3 H 1.00783 MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2, REDUCED MASSES IN AMU. 1 2 3 4 5 FREQUENCY: 110.37 8.44 2.72 19.14 20.39 REDUCED MASS: 1.49914 5.81363 5.46551 1.01263 1.14777 1 O X 0.14787581 0.00150492 -0.00233780 0.00165426 -0.00504777 Y -0.00018994 -0.02814358 0.23155164 0.00090583 -0.09005610 Z 0.00046698 0.23315832 0.02826206 -0.01769004 -0.00021692 2 H X -0.25431046 0.00163166 -0.00482067 0.00391948 -0.00882100 Y 0.00418716 0.02756195 0.24233851 0.73874923 0.62199659 Z 0.50668925 0.23105094 0.03114545 -0.02204205 0.00295756 3 H X -0.25456316 0.00598925 -0.00432183 0.00484478 -0.00887433 Y 0.00164468 -0.08146147 0.26094733 -0.66386123 0.68997057 Z -0.50887341 0.23671427 0.02667848 -0.01503042 -0.00360920 TRANS. SAYVETZ X 1.85240472 0.03175159 -0.04660689 0.03529253 -0.09857239 Y 0.00283944 -0.50447540 4.21087176 0.08996261 -0.11820584 Z 0.00526803 4.20077177 0.51032559 -0.32031315 -0.00412630 TOTAL 1.85241439 4.23107398 4.24193887 0.33457338 0.15396806 ROT. SAYVETZ X 0.00623701 0.00239736 0.04034617 0.07337391 1.49815499 Y 2.26486205 -0.01275464 0.01089356 -0.01553710 0.01705165 Z -0.00364754 -0.15640867 0.02669684 -2.01223225 0.09751777 TOTAL 2.26487358 0.15694618 0.04959036 2.01362950 1.50142227 6 7 8 9 FREQUENCY: 52.32 1653.21 3843.36 3967.62 REDUCED MASS: 2.19445 1.08363 1.04504 1.08138 1 O X 0.18994159 0.00069471 -0.00008088 -0.06736758 Y 0.00082039 -0.00014841 -0.00010938 0.00000077 Z -0.00135230 -0.06831564 -0.04874571 0.00037590 2 H X 0.38631361 -0.41349261 0.57403421 0.52698505 Y 0.00993075 0.00021675 0.00094222 0.00093285 Z -0.24890329 0.53675723 0.39393601 0.41881480 3 H X 0.38592628 0.41455461 -0.56557931 0.53535222 Y 0.02703060 -0.00021481 -0.00092726 0.00094596 Z 0.24218958 0.53592778 0.38722315 -0.42483307 TRANS. SAYVETZ X 3.81638130 0.01218217 0.00722745 -0.00688828 Y 0.05037271 -0.00237191 -0.00173442 0.00190579 Z -0.02839620 -0.01162374 0.00758843 -0.00005282 TOTAL 3.81681935 0.01700419 0.01062207 0.00714725 ROT. SAYVETZ X 0.03546439 0.00029998 0.00023467 0.00188491 Y -1.09849275 0.00151872 0.00097875 0.00837885 Z 0.02453203 -0.00061912 -0.00268201 0.00001881 TOTAL 1.09933883 0.00166727 0.00286464 0.00858827 REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939). NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO SUM ON I M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K) ------------------------------- THERMOCHEMISTRY AT T= 298.15 K ------------------------------- USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS. P= 1.01325E+05 PASCAL. ALL FREQUENCIES ARE SCALED BY 1.00000 THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2) 2.25279 4.08439 6.33717 THE ROTATIONAL SYMMETRY NUMBER IS 2.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 800.38151 441.45867 284.52563 THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.021561 HARTREE/MOLECULE 4732.096338 CM**-1/MOLECULE 13.529756 KCAL/MOL 56.608499 KJ/MOL Q LN Q ELEC. 1.00000E+00 0.000000 TRANS. 3.00431E+06 14.915558 ROT. 4.32198E+01 3.766298 VIB. 1.00034E+00 0.000343 TOT. 1.29890E+08 18.682200 E H G CV CP S KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 3.718 6.197 -36.975 12.472 20.786 144.800 ROT. 3.718 3.718 -9.336 12.472 12.472 43.786 VIB. 56.615 56.615 56.608 0.182 0.182 0.026 TOTAL 64.052 66.531 10.296 25.125 33.439 188.612 E H G CV CP S KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 0.889 1.481 -8.837 2.981 4.968 34.608 ROT. 0.889 0.889 -2.231 2.981 2.981 10.465 VIB. 13.531 13.531 13.530 0.043 0.043 0.006 TOTAL 15.309 15.901 2.461 6.005 7.992 45.079 ......DONE WITH HARMONIC NORMAL MODES..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE AT INPUT GEOMETRY ******************** 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 100.00% ------------- 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 33019 WORDS. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 65 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 7 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 58 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A1 3=B1 4=A1 5=B2 6=B1 7=A1 8=A1 9=A1 10=A1 11=A1 12=A1 13=A1 14=A1 15=A1 ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.04 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 69653 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 = 56 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 125 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 329 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 776 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 = 2 INTLOC =12194 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC =12194 II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =12194 II,JST,KST,LST = 14 1 1 1 NREC = 2 INTLOC =12194 II,JST,KST,LST = 15 1 1 1 NREC = 2 INTLOC =12194 II,JST,KST,LST = 16 1 1 1 NREC = 2 INTLOC =12194 II,JST,KST,LST = 17 1 1 1 NREC = 2 INTLOC =12194 II,JST,KST,LST = 18 1 1 1 NREC = 3 INTLOC =10308 II,JST,KST,LST = 19 1 1 1 NREC = 4 INTLOC =10907 II,JST,KST,LST = 20 1 1 1 NREC = 5 INTLOC =14321 II,JST,KST,LST = 21 1 1 1 NREC = 10 INTLOC = 9013 II,JST,KST,LST = 22 1 1 1 NREC = 17 INTLOC = 3880 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 566091 38 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.31 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 112.50% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 9.1792741705 MAXIT = 100 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 265 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 61545 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -75.774178759 -75.774178759 0.174833785 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -76.042451501 -0.268272742 0.038098128 0.038753618 3 2 0 -76.055705459 -0.013253958 0.018644360 0.010938190 4 3 0 -76.056928601 -0.001223142 0.002642980 0.001938975 5 4 0 -76.056958712 -0.000030111 0.000919964 0.000996364 6 5 0 -76.056964815 -0.000006103 0.000147991 0.000159150 7 6 0 -76.056965027 -0.000000212 0.000033740 0.000022348 8 7 0 -76.056965033 -0.000000006 0.000012697 0.000007480 9 8 0 -76.056965033 -0.000000001 0.000002352 0.000001394 10 9 0 -76.056965033 0.000000000 0.000000998 0.000000426 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0569650333 AFTER 10 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.5556 -1.3455 -0.7069 -0.5793 -0.5047 A1 A1 B1 A1 B2 1 O 1 S 0.975875 -0.008544 0.000000 0.002170 0.000000 2 O 1 S -0.000606 0.504119 0.000000 0.180393 0.000000 3 O 1 S 0.043501 0.132174 0.000000 0.053982 0.000000 4 O 1 S 0.001211 0.283564 0.000000 0.279491 0.000000 5 O 1 X 0.000000 0.000000 0.282770 0.000000 0.000000 6 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.357145 7 O 1 Z -0.001901 -0.044758 0.000000 0.312211 0.000000 8 O 1 X 0.000000 0.000000 0.340544 0.000000 0.000000 9 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.444363 10 O 1 Z 0.001499 -0.064163 0.000000 0.381540 0.000000 11 O 1 X 0.000000 0.000000 0.160503 0.000000 0.000000 12 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.375518 13 O 1 Z 0.000149 -0.012470 0.000000 0.275270 0.000000 14 O 1 XX 0.000027 0.002705 0.000000 0.000016 0.000000 15 O 1 YY -0.000051 -0.003813 0.000000 0.005624 0.000000 16 O 1 ZZ 0.000024 0.001108 0.000000 -0.005641 0.000000 17 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 1 XZ 0.000000 0.000000 -0.013134 0.000000 0.000000 19 O 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.005246 20 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4 O 1 S 0.243674 0.000000 1.163186 0.000000 1.202145 5 O 1 X 0.000000 -0.619911 0.000000 0.000000 0.000000 6 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 1 Z 0.032118 0.000000 0.225599 0.000000 0.192893 8 O 1 X 0.000000 1.714960 0.000000 0.000000 0.000000 9 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 1 Z 0.015673 0.000000 -0.627901 0.000000 0.019229 11 O 1 X 0.000000 0.594966 0.000000 0.000000 0.000000 12 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 1 Z -0.151403 0.000000 -0.731047 0.000000 -0.334197 14 O 1 XX 0.852251 0.000000 0.009231 0.000000 -0.861359 15 O 1 YY -0.022551 0.000000 0.832007 0.000000 0.814131 16 O 1 ZZ -0.829700 0.000000 -0.841238 0.000000 0.047227 17 O 1 XY 0.000000 0.000000 0.000000 0.284268 0.000000 18 O 1 XZ 0.000000 0.243046 0.000000 0.000000 0.000000 19 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 1 XX -0.124615 0.000000 -0.650912 0.000000 1.178640 21 O 1 YY -0.205159 0.000000 -0.558164 0.000000 -0.783067 22 O 1 ZZ 0.329774 0.000000 1.209077 0.000000 -0.395573 23 O 1 XY 0.000000 0.000000 0.000000 -1.125681 0.000000 24 O 1 XZ 0.000000 -0.802280 0.000000 0.000000 0.000000 25 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 26 O 1 XXX 0.000000 1.094639 0.000000 0.000000 0.000000 27 O 1 YYY 0.000000 0.000000 0.000000 0.000000 0.000000 28 O 1 ZZZ 0.379166 0.000000 -0.693539 0.000000 0.516307 29 O 1 XXY 0.000000 0.000000 0.000000 0.000000 0.000000 30 O 1 XXZ -0.710540 0.000000 0.658330 0.000000 -0.880186 31 O 1 YYX 0.000000 -0.863655 0.000000 0.000000 0.000000 32 O 1 YYZ 0.201836 0.000000 0.272151 0.000000 0.187487 33 O 1 ZZX 0.000000 -0.604957 0.000000 0.000000 0.000000 34 O 1 ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 35 O 1 XYZ 0.000000 0.000000 0.000000 1.278637 0.000000 36 H 2 S -0.340117 0.557436 0.169591 0.000000 -0.480245 37 H 2 S 0.164301 0.759111 -0.914744 0.000000 -0.246552 38 H 2 S -0.028653 0.000927 0.011851 0.000000 -0.087800 39 H 2 X -0.152688 0.195420 -0.098838 0.000000 0.055793 40 H 2 Y 0.000000 0.000000 0.000000 -0.501118 0.000000 41 H 2 Z -0.317051 0.534367 0.363699 0.000000 -0.268316 42 H 2 X 0.146856 -0.012838 -0.501898 0.000000 0.148037 43 H 2 Y 0.000000 0.000000 0.000000 -0.343696 0.000000 44 H 2 Z 0.281957 0.344667 0.013866 0.000000 -0.064877 45 H 2 XX 0.203891 -0.450555 -0.354216 0.000000 0.328792 46 H 2 YY -0.044778 -0.056747 0.085449 0.000000 -0.133481 47 H 2 ZZ -0.159113 0.507301 0.268767 0.000000 -0.195310 48 H 2 XY 0.000000 0.000000 0.000000 -0.518949 0.000000 49 H 2 XZ -0.001319 0.087379 0.163595 0.000000 0.217419 50 H 2 YZ 0.000000 0.000000 0.000000 -0.446105 0.000000 51 H 3 S -0.340117 -0.557436 0.169591 0.000000 -0.480245 52 H 3 S 0.164301 -0.759111 -0.914744 0.000000 -0.246552 53 H 3 S -0.028653 -0.000927 0.011851 0.000000 -0.087800 54 H 3 X 0.152688 0.195420 0.098838 0.000000 -0.055793 55 H 3 Y 0.000000 0.000000 0.000000 0.501118 0.000000 56 H 3 Z -0.317051 -0.534367 0.363699 0.000000 -0.268316 57 H 3 X -0.146856 -0.012838 0.501898 0.000000 -0.148037 58 H 3 Y 0.000000 0.000000 0.000000 0.343696 0.000000 59 H 3 Z 0.281957 -0.344667 0.013866 0.000000 -0.064877 60 H 3 XX 0.203891 0.450555 -0.354216 0.000000 0.328792 61 H 3 YY -0.044778 0.056747 0.085449 0.000000 -0.133481 62 H 3 ZZ -0.159113 -0.507301 0.268767 0.000000 -0.195310 63 H 3 XY 0.000000 0.000000 0.000000 -0.518949 0.000000 64 H 3 XZ 0.001319 0.087379 -0.163595 0.000000 -0.217419 65 H 3 YZ 0.000000 0.000000 0.000000 0.446105 0.000000 56 57 58 7.7943 8.2887 12.8421 B1 B1 A1 1 O 1 S 0.000000 0.000000 3.763618 2 O 1 S 0.000000 0.000000 5.867007 3 O 1 S 0.000000 0.000000 -2.640032 4 O 1 S 0.000000 0.000000 3.605549 5 O 1 X 0.488117 -0.383342 0.000000 6 O 1 Y 0.000000 0.000000 0.000000 7 O 1 Z 0.000000 0.000000 0.354779 8 O 1 X -1.073386 2.693140 0.000000 9 O 1 Y 0.000000 0.000000 0.000000 10 O 1 Z 0.000000 0.000000 -2.695299 11 O 1 X -0.707543 0.576555 0.000000 12 O 1 Y 0.000000 0.000000 0.000000 13 O 1 Z 0.000000 0.000000 -1.139340 14 O 1 XX 0.000000 0.000000 0.190175 15 O 1 YY 0.000000 0.000000 -0.259718 16 O 1 ZZ 0.000000 0.000000 0.069542 17 O 1 XY 0.000000 0.000000 0.000000 18 O 1 XZ -0.649048 -1.089756 0.000000 19 O 1 YZ 0.000000 0.000000 0.000000 20 O 1 XX 0.000000 0.000000 1.060687 21 O 1 YY 0.000000 0.000000 -0.977755 22 O 1 ZZ 0.000000 0.000000 -0.082932 23 O 1 XY 0.000000 0.000000 0.000000 24 O 1 XZ 1.702278 -0.856911 0.000000 25 O 1 YZ 0.000000 0.000000 0.000000 26 O 1 XXX 0.568992 -0.110605 0.000000 27 O 1 YYY 0.000000 0.000000 0.000000 28 O 1 ZZZ 0.000000 0.000000 0.401648 29 O 1 XXY 0.000000 0.000000 0.000000 30 O 1 XXZ 0.000000 0.000000 -0.864106 31 O 1 YYX 0.497806 -0.484665 0.000000 32 O 1 YYZ 0.000000 0.000000 0.325238 33 O 1 ZZX -1.261189 0.633057 0.000000 34 O 1 ZZY 0.000000 0.000000 0.000000 35 O 1 XYZ 0.000000 0.000000 0.000000 36 H 2 S -0.891961 0.515256 -0.535116 37 H 2 S -0.755639 2.112526 -3.587426 38 H 2 S -0.058795 -0.082729 0.094482 39 H 2 X -0.617435 0.866868 -0.806062 40 H 2 Y 0.000000 0.000000 0.000000 41 H 2 Z -0.098661 0.604906 -0.765557 42 H 2 X -0.143899 0.893593 -1.380382 43 H 2 Y 0.000000 0.000000 0.000000 44 H 2 Z -0.059021 0.603512 -1.182448 45 H 2 XX -0.195140 0.423293 -0.268377 46 H 2 YY -0.146659 -0.391938 0.429729 47 H 2 ZZ 0.341799 -0.031355 -0.161352 48 H 2 XY 0.000000 0.000000 0.000000 49 H 2 XZ 0.132557 0.550343 -0.799865 50 H 2 YZ 0.000000 0.000000 0.000000 51 H 3 S 0.891961 -0.515256 -0.535116 52 H 3 S 0.755639 -2.112526 -3.587426 53 H 3 S 0.058795 0.082729 0.094482 54 H 3 X -0.617435 0.866868 0.806062 55 H 3 Y 0.000000 0.000000 0.000000 56 H 3 Z 0.098661 -0.604906 -0.765557 57 H 3 X -0.143899 0.893593 1.380382 58 H 3 Y 0.000000 0.000000 0.000000 59 H 3 Z 0.059021 -0.603512 -1.182448 60 H 3 XX 0.195140 -0.423293 -0.268377 61 H 3 YY 0.146659 0.391938 0.429729 62 H 3 ZZ -0.341799 0.031355 -0.161352 63 H 3 XY 0.000000 0.000000 0.000000 64 H 3 XZ 0.132557 0.550343 0.799865 65 H 3 YZ 0.000000 0.000000 0.000000 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.37 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 114.06% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- # CORE ORBITALS = 1 # OCCUPIED ORBITALS = 4 # MOLECULAR ORBITALS = 58 # BASIS FUNCTIONS = 65 MEMORY REQUIREMENTS FOR MP2 TRANSFORMATION MINIMUM= 184417 WORDS, USING 1 ORBITAL PER PASS MAXIMUM= 603328 WORDS, USING ONLY 1 AO INTEGRAL PASS EACH ADDITIONAL 139637 WORDS REDUCES PASS COUNT BY 1. MP2 ENERGY/GRADIENT TEI TRANSFORMATION # OF WORDS AVAILABLE = 29991281 # OF WORDS USED = 603541 # OF ORBITALS/PASS = 4 # OF INTEGRAL PASSES = 1 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 PASS # 1 TOOK 0.30 SECONDS. RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0569650333 E(1)= 0.0 E(2)= -0.2616927129 E(MP2)= -76.3186577462 DONE WITH -MP2- GRADIENT TEI TRANFORMATION 0 NON-ZERO [IJ|AB] INTEGRALS WRITTEN TO FILE 15 15546 NON-ZERO [AI|BJ] INTEGRALS WRITTEN TO FILE 9 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.30 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 107.29% ------------------------------------------------- SCF PROPERTIES...FOR THE UNPERTURBED WAVEFUNCTION ------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -123.0886969369 TWO ELECTRON ENERGY = 37.8524577331 NUCLEAR REPULSION ENERGY = 9.1792741705 ------------------ TOTAL ENERGY = -76.0569650333 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.8524577331 NUCLEUS-ELECTRON POTENTIAL ENERGY = -199.0887909642 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1792741705 ------------------ TOTAL POTENTIAL ENERGY = -152.0570590605 TOTAL KINETIC ENERGY = 76.0000940273 VIRIAL RATIO (V/T) = 2.0007483018 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.999442 1.628340 1.218741 1.709527 1.925308 2 0.000279 0.185830 0.390629 0.145237 0.037346 3 0.000279 0.185830 0.390629 0.145237 0.037346 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.95079 1.56237 2 O 1 S 0.99866 0.52122 3 O 1 S 0.23020 0.35090 4 O 1 S 0.60110 0.24454 5 O 1 X 0.34287 0.27560 6 O 1 Y 0.50771 0.43634 7 O 1 Z 0.41093 0.34433 8 O 1 X 0.60476 0.31269 9 O 1 Y 0.83058 0.44751 10 O 1 Z 0.70507 0.38348 11 O 1 X 0.25800 0.26953 12 O 1 Y 0.58500 0.43076 13 O 1 Z 0.43524 0.37426 14 O 1 XX 0.00030 0.11748 15 O 1 YY 0.00037 0.12301 16 O 1 ZZ 0.00000 0.11763 17 O 1 XY 0.00221 0.00000 18 O 1 XZ 0.00023 0.00162 19 O 1 YZ 0.00000 0.00013 20 O 1 XX 0.00217 0.10925 21 O 1 YY 0.00199 0.11022 22 O 1 ZZ 0.00000 0.11372 23 O 1 XY 0.01062 0.00000 24 O 1 XZ 0.00166 0.01639 25 O 1 YZ 0.00000 0.00010 26 O 1 XXX 0.00025 0.16509 27 O 1 YYY 0.00049 0.23691 28 O 1 ZZZ 0.00002 0.19327 29 O 1 XXY 0.00001 0.10004 30 O 1 XXZ 0.00002 0.11311 31 O 1 YYX 0.00000 0.06733 32 O 1 YYZ 0.00011 0.08742 33 O 1 ZZX 0.00000 0.09426 34 O 1 ZZY 0.00000 0.10308 35 O 1 XYZ 0.00000 0.00000 36 H 2 S 0.25354 0.20407 37 H 2 S 0.37675 0.21403 38 H 2 S 0.04060 0.08622 39 H 2 X 0.00877 0.01683 40 H 2 Y 0.00423 0.00934 41 H 2 Z 0.00692 0.01459 42 H 2 X 0.01018 0.06242 43 H 2 Y 0.03013 0.08961 44 H 2 Z 0.02115 0.08457 45 H 2 XX 0.00130 0.10666 46 H 2 YY 0.00092 0.06419 47 H 2 ZZ 0.00196 0.09421 48 H 2 XY 0.00185 0.01496 49 H 2 XZ 0.00103 0.01786 50 H 2 YZ 0.00000 0.00865 51 H 3 S 0.25354 0.20407 52 H 3 S 0.37675 0.21403 53 H 3 S 0.04060 0.08622 54 H 3 X 0.00877 0.01683 55 H 3 Y 0.00423 0.00934 56 H 3 Z 0.00692 0.01459 57 H 3 X 0.01018 0.06242 58 H 3 Y 0.03013 0.08961 59 H 3 Z 0.02115 0.08457 60 H 3 XX 0.00130 0.10666 61 H 3 YY 0.00092 0.06419 62 H 3 ZZ 0.00196 0.09421 63 H 3 XY 0.00185 0.01496 64 H 3 XZ 0.00103 0.01786 65 H 3 YZ 0.00000 0.00865 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.7808955 2 0.3502310 0.4507028 3 0.3502310 -0.0416126 0.4507028 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.481358 -0.481358 7.823600 0.176400 2 H 0.759321 0.240679 1.088200 -0.088200 3 H 0.759321 0.240679 1.088200 -0.088200 S,P,D,F,G SHELL MULLIKEN POPULATIONS ATOM S P D F G TOTAL 1 O 3.78075 4.68017 0.01955 0.00090 0.00000 8.481358 2 H 0.67089 0.08137 0.00706 0.00000 0.00000 0.759321 3 H 0.67089 0.08137 0.00706 0.00000 0.00000 0.759321 ------------------------------- 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 0.959 0.995 1 3 0.959 0.995 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.990 1.990 0.000 2 H 1.008 1.008 0.000 3 H 1.008 1.008 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.121788 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 -2.042322 2.042322 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 108.33% --------------------- CPHF FOR MP2 GRADIENT --------------------- -MP2- LAGRANGIAN TOOK = 0.030 SECONDS ..... SOLVING CPHF IN THE AO BASIS ..... MAXIMUM Z-VECTOR ERROR= 2.767738E-04 ..... INITIATING DIIS PROCEDURE ..... MAXIMUM Z-VECTOR ERROR= 1.162302E-04 MAXIMUM Z-VECTOR ERROR= 4.594799E-05 MAXIMUM Z-VECTOR ERROR= 3.126503E-05 MAXIMUM Z-VECTOR ERROR= 2.139119E-06 MAXIMUM Z-VECTOR ERROR= 1.784989E-07 MAXIMUM Z-VECTOR ERROR= 7.048027E-08 MAXIMUM Z-VECTOR ERROR= 1.856329E-08 MAXIMUM Z-VECTOR ERROR= 1.498499E-09 MAXIMUM Z-VECTOR ERROR= 1.032590E-10 MAXIMUM Z-VECTOR ERROR= 7.878087E-12 ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... -MP2- CPHF EQUATIONS TOOK = 0.380 SECONDS -MP2- W2(OCC,OCC) TOOK = 0.040 SECONDS ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.46 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 117.19% MP2 NATURAL ORBITAL OCCUPATION NUMBERS ARE 2.0000 1.9840 1.9674 1.9648 1.9641 0.0246 0.0226 0.0195 0.0114 0.0064 0.0064 0.0062 0.0055 0.0055 0.0011 0.0010 0.0008 0.0008 0.0008 0.0007 0.0006 0.0006 0.0006 0.0004 0.0004 0.0004 0.0004 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 THERE ARE 9.8804 ELECTRONS IN PRINCIPAL MP2 NATURAL ORBITALS. THERE ARE 0.1196 ELECTRONS IN SECONDARY MP2 NATURAL ORBITALS. THE MP2 NATURAL ORBITALS HAVE BEEN PUNCHED. ------------------------------------------------- MP2 PROPERTIES...FOR THE FIRST ORDER WAVEFUNCTION ------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -122.8814232231 TWO ELECTRON ENERGY = 37.3834913063 NUCLEAR REPULSION ENERGY = 9.1792741705 ------------------ TOTAL ENERGY = -76.3186577462 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.3834913063 NUCLEUS-ELECTRON POTENTIAL ENERGY = -199.2228740021 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1792741705 ------------------ TOTAL POTENTIAL ENERGY = -152.6601085252 TOTAL KINETIC ENERGY = 76.3414507790 VIRIAL RATIO (V/T) = 1.9997014331 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.999442 1.628340 1.218741 1.709527 1.925308 2 0.000279 0.185830 0.390629 0.145237 0.037346 3 0.000279 0.185830 0.390629 0.145237 0.037346 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.95030 1.56236 2 O 1 S 0.98771 0.51894 3 O 1 S 0.23895 0.35363 4 O 1 S 0.59870 0.24404 5 O 1 X 0.36147 0.29163 6 O 1 Y 0.51022 0.43662 7 O 1 Z 0.42088 0.35210 8 O 1 X 0.59650 0.30755 9 O 1 Y 0.78757 0.43285 10 O 1 Z 0.67920 0.37198 11 O 1 X 0.24773 0.26365 12 O 1 Y 0.60229 0.44265 13 O 1 Z 0.44196 0.37622 14 O 1 XX 0.00186 0.11869 15 O 1 YY 0.00195 0.12391 16 O 1 ZZ 0.00163 0.11863 17 O 1 XY 0.00349 0.00170 18 O 1 XZ 0.00188 0.00299 19 O 1 YZ 0.00000 0.00188 20 O 1 XX 0.00565 0.11066 21 O 1 YY 0.00538 0.11145 22 O 1 ZZ 0.00371 0.11422 23 O 1 XY 0.01235 0.00314 24 O 1 XZ 0.00551 0.01935 25 O 1 YZ 0.00000 0.00334 26 O 1 XXX 0.00060 0.16229 27 O 1 YYY 0.00084 0.22751 28 O 1 ZZZ 0.00038 0.18683 29 O 1 XXY 0.00037 0.09682 30 O 1 XXZ 0.00038 0.10988 31 O 1 YYX 0.00036 0.06640 32 O 1 YYZ 0.00045 0.08465 33 O 1 ZZX 0.00000 0.09251 34 O 1 ZZY 0.00000 0.09965 35 O 1 XYZ 0.00000 0.00036 36 H 2 S 0.25342 0.20253 37 H 2 S 0.36728 0.21226 38 H 2 S 0.04639 0.08837 39 H 2 X 0.00848 0.01699 40 H 2 Y 0.00464 0.01020 41 H 2 Z 0.00694 0.01531 42 H 2 X 0.00915 0.06286 43 H 2 Y 0.03655 0.09478 44 H 2 Z 0.02507 0.08813 45 H 2 XX 0.00134 0.10529 46 H 2 YY 0.00094 0.06317 47 H 2 ZZ 0.00197 0.09291 48 H 2 XY 0.00168 0.01455 49 H 2 XZ 0.00102 0.01870 50 H 2 YZ 0.00000 0.00839 51 H 3 S 0.25342 0.20253 52 H 3 S 0.36728 0.21226 53 H 3 S 0.04639 0.08837 54 H 3 X 0.00848 0.01699 55 H 3 Y 0.00464 0.01020 56 H 3 Z 0.00694 0.01531 57 H 3 X 0.00915 0.06286 58 H 3 Y 0.03655 0.09478 59 H 3 Z 0.02507 0.08813 60 H 3 XX 0.00134 0.10529 61 H 3 YY 0.00094 0.06317 62 H 3 ZZ 0.00197 0.09291 63 H 3 XY 0.00168 0.01455 64 H 3 XZ 0.00102 0.01870 65 H 3 YZ 0.00000 0.00839 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8047338 2 0.3327615 0.4745259 3 0.3327615 -0.0424158 0.4745259 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.470257 -0.470257 7.811077 0.188923 2 H 0.764872 0.235128 1.094462 -0.094462 3 H 0.764872 0.235128 1.094462 -0.094462 S,P,D,F,G SHELL MULLIKEN POPULATIONS ATOM S P D F G TOTAL 1 O 3.77565 4.64782 0.04341 0.00337 0.00000 8.470257 2 H 0.66709 0.09083 0.00695 0.00000 0.00000 0.764872 3 H 0.66709 0.09083 0.00695 0.00000 0.00000 0.764872 ------------------------------- 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 0.959 0.959 1 3 0.959 0.959 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 2.276 1.919 0.357 2 H 1.032 0.974 0.058 3 H 1.032 0.974 0.058 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.121788 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 -1.935602 1.935602 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 118.75% ------------------- QUARTIC FORCE FIELD ------------------- QFF> -- STEPSIZE FOR NORMAL COORDINATES QFF> 9 0.09 / AMU**0.5-BOHR QFF> 8 0.09 / AMU**0.5-BOHR QFF> 7 0.13 / AMU**0.5-BOHR QFF> COMPUTE THE ENERGIES AND DIPOLE MOMENTS AT GRIDS ( ONE-MODE TERMS ). QFF> ENERGIES AT 6 GRIDS ALONG EACH NORMAL COORDINATES ARE REQUIRED. QFF> -- 000018 POINTS IN TOTAL. QFF> ENERGY FOR 3DQ ALONG MODE 009: 000018 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 118.75% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2101023 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.55 TOTAL CPU TIME = 2.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 107.81% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.029593695 -76.029593695 0.021421461 0.029419022 2 1 0 -76.035531146 -0.005937452 0.006548920 0.006077757 3 2 0 -76.035955075 -0.000423929 0.002691496 0.001559126 4 3 0 -76.035986038 -0.000030963 0.000696967 0.000482561 5 4 0 -76.035988990 -0.000002951 0.000357759 0.000317899 6 5 0 -76.035989420 -0.000000431 0.000098076 0.000040833 7 6 0 -76.035989446 -0.000000026 0.000026292 0.000011816 8 7 0 -76.035989448 -0.000000003 0.000005483 0.000002942 9 8 0 -76.035989448 0.000000000 0.000002606 0.000000788 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0359894483 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 3.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 99.06% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0359894483 E(1)= 0.0 E(2)= -0.2616088280 E(MP2)= -76.2975982763 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 3.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.5 SECONDS, CPU UTILIZATION IS 106.82% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.70 TOTAL CPU TIME = 5.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.4 SECONDS, CPU UTILIZATION IS 100.37% QFF> ENERGY FOR 2DQ ALONG MODE 009: 000017 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 5.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.4 SECONDS, CPU UTILIZATION IS 100.55% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2094771 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 6.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 104.34% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.047078399 -76.047078399 0.006853701 0.009891814 2 1 0 -76.047752553 -0.000674153 0.002198155 0.001868779 3 2 0 -76.047798414 -0.000045861 0.000554305 0.000485835 4 3 0 -76.047801640 -0.000003227 0.000224294 0.000163293 5 4 0 -76.047801924 -0.000000284 0.000055131 0.000077862 6 5 0 -76.047801961 -0.000000037 0.000014888 0.000010042 7 6 0 -76.047801962 -0.000000001 0.000005274 0.000002547 8 7 0 -76.047801962 0.000000000 0.000000904 0.000000396 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.9 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0478019620 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.95 TOTAL CPU TIME = 7.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.7 SECONDS, CPU UTILIZATION IS 103.57% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0478019620 E(1)= 0.0 E(2)= -0.2616652769 E(MP2)= -76.3094672389 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 7.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.4 SECONDS, CPU UTILIZATION IS 102.72% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.58 TOTAL CPU TIME = 9.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.0 SECONDS, CPU UTILIZATION IS 102.01% QFF> ENERGY FOR 1DQ ALONG MODE 009: 000016 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.0 SECONDS, CPU UTILIZATION IS 102.01% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2082179 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 9.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 100.73% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.053979349 -76.053979349 0.007384874 0.009971920 2 1 0 -76.054639820 -0.000660471 0.002318213 0.001936243 3 2 0 -76.054685743 -0.000045923 0.000573612 0.000497538 4 3 0 -76.054688902 -0.000003159 0.000172625 0.000162867 5 4 0 -76.054689122 -0.000000220 0.000049322 0.000061429 6 5 0 -76.054689144 -0.000000022 0.000014768 0.000012906 7 6 0 -76.054689146 -0.000000002 0.000004572 0.000002414 8 7 0 -76.054689146 0.000000000 0.000000833 0.000000479 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0546891459 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.96 TOTAL CPU TIME = 10.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.6 SECONDS, CPU UTILIZATION IS 100.66% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0546891459 E(1)= 0.0 E(2)= -0.2616945392 E(MP2)= -76.3163836852 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 11.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.2 SECONDS, CPU UTILIZATION IS 100.18% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.56 TOTAL CPU TIME = 12.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.8 SECONDS, CPU UTILIZATION IS 99.84% QFF> ENERGY FOR-1DQ ALONG MODE 009: 000015 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 12.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.8 SECONDS, CPU UTILIZATION IS 99.92% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2082168 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 13.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.1 SECONDS, CPU UTILIZATION IS 101.52% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.051899608 -76.051899608 0.015248631 0.019937898 2 1 0 -76.054518060 -0.002618452 0.004515550 0.003982527 3 2 0 -76.054703769 -0.000185710 0.001330547 0.001021851 4 3 0 -76.054716525 -0.000012756 0.000321431 0.000328372 5 4 0 -76.054717443 -0.000000918 0.000121015 0.000106612 6 5 0 -76.054717505 -0.000000062 0.000032066 0.000032525 7 6 0 -76.054717515 -0.000000011 0.000012396 0.000005258 8 7 0 -76.054717516 -0.000000001 0.000002068 0.000001734 9 8 0 -76.054717516 0.000000000 0.000000914 0.000000395 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0547175160 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.09 TOTAL CPU TIME = 14.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.4 SECONDS, CPU UTILIZATION IS 100.07% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0547175160 E(1)= 0.0 E(2)= -0.2616585897 E(MP2)= -76.3163761057 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 15.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.0 SECONDS, CPU UTILIZATION IS 99.73% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.56 TOTAL CPU TIME = 16.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 16.3 SECONDS, CPU UTILIZATION IS 101.47% QFF> ENERGY FOR-2DQ ALONG MODE 009: 000014 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 16.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 16.3 SECONDS, CPU UTILIZATION IS 101.53% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2094979 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 17.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.0 SECONDS, CPU UTILIZATION IS 100.83% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.047099640 -76.047099640 0.007358556 0.009903450 2 1 0 -76.047762524 -0.000662883 0.002358737 0.001988279 3 2 0 -76.047808387 -0.000045863 0.000598795 0.000499295 4 3 0 -76.047811688 -0.000003301 0.000180492 0.000164106 5 4 0 -76.047811951 -0.000000263 0.000066924 0.000090089 6 5 0 -76.047811988 -0.000000037 0.000018288 0.000011185 7 6 0 -76.047811990 -0.000000002 0.000005617 0.000003083 8 7 0 -76.047811990 0.000000000 0.000001153 0.000000579 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.9 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0478119900 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.97 TOTAL CPU TIME = 18.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.9 SECONDS, CPU UTILIZATION IS 100.84% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0478119900 E(1)= 0.0 E(2)= -0.2615937777 E(MP2)= -76.3094057676 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 18.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 18.6 SECONDS, CPU UTILIZATION IS 100.54% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.57 TOTAL CPU TIME = 20.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.2 SECONDS, CPU UTILIZATION IS 100.35% QFF> ENERGY FOR-3DQ ALONG MODE 009: 000013 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 20.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.2 SECONDS, CPU UTILIZATION IS 100.40% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2101118 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 20.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.8 SECONDS, CPU UTILIZATION IS 99.86% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.035156120 -76.035156120 0.006888205 0.009808146 2 1 0 -76.035834423 -0.000678303 0.002240765 0.001950745 3 2 0 -76.035880196 -0.000045773 0.000591063 0.000488029 4 3 0 -76.035883653 -0.000003457 0.000178970 0.000169879 5 4 0 -76.035884011 -0.000000358 0.000076422 0.000086159 6 5 0 -76.035884049 -0.000000038 0.000022309 0.000013198 7 6 0 -76.035884051 -0.000000002 0.000005018 0.000003352 8 7 0 -76.035884051 0.000000000 0.000001509 0.000000880 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.9 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0358840508 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.97 TOTAL CPU TIME = 21.7 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 21.8 SECONDS, CPU UTILIZATION IS 99.91% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0358840508 E(1)= 0.0 E(2)= -0.2615025824 E(MP2)= -76.2973866332 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 22.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 22.1 SECONDS, CPU UTILIZATION IS 101.13% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.70 TOTAL CPU TIME = 24.0 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 24.0 SECONDS, CPU UTILIZATION IS 100.12% QFF> ENERGY FOR 3DQ ALONG MODE 008: 000012 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 24.0 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 24.0 SECONDS, CPU UTILIZATION IS 100.17% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2107307 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 24.6 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 24.6 SECONDS, CPU UTILIZATION IS 99.72% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.025911827 -76.025911827 0.030814075 0.036970030 2 1 0 -76.037635389 -0.011723562 0.010177368 0.011423644 3 2 0 -76.038516891 -0.000881502 0.004829921 0.003311717 4 3 0 -76.038643307 -0.000126415 0.003546340 0.000833415 5 4 0 -76.038649621 -0.000006314 0.000330401 0.000132949 6 5 0 -76.038649920 -0.000000299 0.000097798 0.000041574 7 6 0 -76.038649936 -0.000000015 0.000013926 0.000007994 8 7 0 -76.038649936 -0.000000001 0.000008120 0.000001472 9 8 0 -76.038649936 0.000000000 0.000000908 0.000000270 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0386499361 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 25.7 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.6 SECONDS, CPU UTILIZATION IS 100.27% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0386499361 E(1)= 0.0 E(2)= -0.2547037971 E(MP2)= -76.2933537332 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 26.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 26.2 SECONDS, CPU UTILIZATION IS 100.08% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.46 TOTAL CPU TIME = 27.7 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 27.5 SECONDS, CPU UTILIZATION IS 100.73% QFF> ENERGY FOR 2DQ ALONG MODE 008: 000011 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 27.7 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 27.5 SECONDS, CPU UTILIZATION IS 100.73% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2101334 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 28.3 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 28.2 SECONDS, CPU UTILIZATION IS 100.36% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.050484312 -76.050484312 0.006509698 0.012484943 2 1 0 -76.051286547 -0.000802235 0.003408347 0.003391608 3 2 0 -76.051349304 -0.000062758 0.000728248 0.000848935 4 3 0 -76.051356504 -0.000007199 0.000218087 0.000235775 5 4 0 -76.051357026 -0.000000522 0.000077446 0.000047814 6 5 0 -76.051357056 -0.000000030 0.000024077 0.000011363 7 6 0 -76.051357058 -0.000000002 0.000003617 0.000002607 8 7 0 -76.051357058 0.000000000 0.000000850 0.000000386 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0513570577 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.97 TOTAL CPU TIME = 29.2 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 29.1 SECONDS, CPU UTILIZATION IS 100.38% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0513570577 E(1)= 0.0 E(2)= -0.2569586552 E(MP2)= -76.3083157129 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 29.8 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 29.8 SECONDS, CPU UTILIZATION IS 100.24% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.57 TOTAL CPU TIME = 31.4 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 31.4 SECONDS, CPU UTILIZATION IS 100.13% QFF> ENERGY FOR 1DQ ALONG MODE 008: 000010 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 31.4 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 31.4 SECONDS, CPU UTILIZATION IS 100.16% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2089466 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 31.9 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 31.7 SECONDS, CPU UTILIZATION IS 100.82% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.056193609 -76.056193609 0.006217328 0.012037651 2 1 0 -76.056915390 -0.000721781 0.003378402 0.003490982 3 2 0 -76.056977363 -0.000061973 0.000781620 0.000880552 4 3 0 -76.056984652 -0.000007289 0.000228591 0.000244868 5 4 0 -76.056985217 -0.000000565 0.000095094 0.000053202 6 5 0 -76.056985251 -0.000000034 0.000025107 0.000013156 7 6 0 -76.056985253 -0.000000002 0.000004162 0.000002769 8 7 0 -76.056985253 0.000000000 0.000001074 0.000000436 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0569852529 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.97 TOTAL CPU TIME = 32.9 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 33.0 SECONDS, CPU UTILIZATION IS 99.85% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0569852529 E(1)= 0.0 E(2)= -0.2592899205 E(MP2)= -76.3162751734 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 33.5 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 33.3 SECONDS, CPU UTILIZATION IS 100.66% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.57 TOTAL CPU TIME = 35.1 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 34.9 SECONDS, CPU UTILIZATION IS 100.54% QFF> ENERGY FOR-1DQ ALONG MODE 008: 000009 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 35.1 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 34.9 SECONDS, CPU UTILIZATION IS 100.54% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2086738 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 35.6 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 35.5 SECONDS, CPU UTILIZATION IS 100.25% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.049693147 -76.049693147 0.011635852 0.022808907 2 1 0 -76.052172749 -0.002479602 0.006865211 0.007073718 3 2 0 -76.052422998 -0.000250249 0.001925425 0.001677194 4 3 0 -76.052451760 -0.000028761 0.000701055 0.000541260 5 4 0 -76.052454649 -0.000002889 0.000225512 0.000116112 6 5 0 -76.052454840 -0.000000191 0.000041796 0.000036523 7 6 0 -76.052454853 -0.000000013 0.000012959 0.000007816 8 7 0 -76.052454854 -0.000000001 0.000003389 0.000001861 9 8 0 -76.052454854 0.000000000 0.000000661 0.000000528 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0524548541 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.08 TOTAL CPU TIME = 36.7 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 36.5 SECONDS, CPU UTILIZATION IS 100.58% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0524548541 E(1)= 0.0 E(2)= -0.2641624226 E(MP2)= -76.3166172768 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 37.3 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 37.1 SECONDS, CPU UTILIZATION IS 100.46% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.58 TOTAL CPU TIME = 38.9 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 38.7 SECONDS, CPU UTILIZATION IS 100.39% QFF> ENERGY FOR-2DQ ALONG MODE 008: 000008 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 38.9 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 38.7 SECONDS, CPU UTILIZATION IS 100.39% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2093296 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.55 TOTAL CPU TIME = 39.4 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 39.4 SECONDS, CPU UTILIZATION IS 100.15% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.043788333 -76.043788333 0.005445782 0.011053294 2 1 0 -76.044324728 -0.000536395 0.003360616 0.003775891 3 2 0 -76.044386228 -0.000061500 0.000924281 0.000932237 4 3 0 -76.044393632 -0.000007405 0.000329233 0.000271780 5 4 0 -76.044394346 -0.000000713 0.000104969 0.000066128 6 5 0 -76.044394394 -0.000000048 0.000022224 0.000018713 7 6 0 -76.044394397 -0.000000003 0.000006585 0.000003700 8 7 0 -76.044394397 0.000000000 0.000001522 0.000001263 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0443943973 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.96 TOTAL CPU TIME = 40.4 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 40.3 SECONDS, CPU UTILIZATION IS 100.15% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0443943973 E(1)= 0.0 E(2)= -0.2666953113 E(MP2)= -76.3110897086 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 41.0 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 41.0 SECONDS, CPU UTILIZATION IS 100.05% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.56 TOTAL CPU TIME = 42.5 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 42.6 SECONDS, CPU UTILIZATION IS 99.95% QFF> ENERGY FOR-3DQ ALONG MODE 008: 000007 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 42.6 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 42.6 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2097426 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 43.1 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 42.9 SECONDS, CPU UTILIZATION IS 100.49% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.032987973 -76.032987973 0.005189404 0.010792068 2 1 0 -76.033477449 -0.000489477 0.003361461 0.003822584 3 2 0 -76.033538735 -0.000061286 0.001058350 0.000997582 4 3 0 -76.033546144 -0.000007409 0.000350391 0.000279759 5 4 0 -76.033546909 -0.000000764 0.000095131 0.000068595 6 5 0 -76.033546963 -0.000000054 0.000025091 0.000020547 7 6 0 -76.033546967 -0.000000004 0.000007447 0.000004421 8 7 0 -76.033546967 0.000000000 0.000001867 0.000001705 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0335469672 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.97 TOTAL CPU TIME = 44.1 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 43.8 SECONDS, CPU UTILIZATION IS 100.50% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0335469672 E(1)= 0.0 E(2)= -0.2692886578 E(MP2)= -76.3028356250 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 44.7 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 44.5 SECONDS, CPU UTILIZATION IS 100.38% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.57 TOTAL CPU TIME = 46.2 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 46.1 SECONDS, CPU UTILIZATION IS 100.30% QFF> ENERGY FOR 3DQ ALONG MODE 007: 000006 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 46.2 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 46.1 SECONDS, CPU UTILIZATION IS 100.33% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2079268 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 46.8 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 46.7 SECONDS, CPU UTILIZATION IS 100.09% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.039280605 -76.039280605 0.037946159 0.037618457 2 1 0 -76.048889798 -0.009609193 0.017950655 0.012230689 3 2 0 -76.049778515 -0.000888717 0.004801457 0.005570172 4 3 0 -76.049977774 -0.000199259 0.001800151 0.000812948 5 4 0 -76.049986991 -0.000009218 0.001356148 0.000339347 6 5 0 -76.049988193 -0.000001202 0.000300071 0.000059657 7 6 0 -76.049988227 -0.000000034 0.000072366 0.000014049 8 7 0 -76.049988229 -0.000000002 0.000006888 0.000002032 9 8 0 -76.049988229 0.000000000 0.000002094 0.000000409 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0499882293 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.08 TOTAL CPU TIME = 47.8 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 47.7 SECONDS, CPU UTILIZATION IS 100.34% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0499882293 E(1)= 0.0 E(2)= -0.2608537956 E(MP2)= -76.3108420248 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 48.4 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 48.3 SECONDS, CPU UTILIZATION IS 100.23% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.56 TOTAL CPU TIME = 50.0 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 49.9 SECONDS, CPU UTILIZATION IS 100.14% QFF> ENERGY FOR 2DQ ALONG MODE 007: 000005 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 50.0 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 49.9 SECONDS, CPU UTILIZATION IS 100.16% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2078449 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 50.5 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 50.6 SECONDS, CPU UTILIZATION IS 99.94% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.053877833 -76.053877833 0.010738602 0.009000340 2 1 0 -76.054300201 -0.000422368 0.004153700 0.002023947 3 2 0 -76.054325746 -0.000025545 0.000748963 0.000375676 4 3 0 -76.054326669 -0.000000923 0.000354386 0.000129159 5 4 0 -76.054326859 -0.000000189 0.000035283 0.000024439 6 5 0 -76.054326866 -0.000000007 0.000014856 0.000007644 7 6 0 -76.054326866 -0.000000001 0.000006299 0.000001353 8 7 0 -76.054326866 0.000000000 0.000001897 0.000000426 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.9 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0543268663 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.96 TOTAL CPU TIME = 51.5 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 51.5 SECONDS, CPU UTILIZATION IS 99.94% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0543268663 E(1)= 0.0 E(2)= -0.2607605464 E(MP2)= -76.3150874127 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 52.1 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 52.2 SECONDS, CPU UTILIZATION IS 99.87% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.56 TOTAL CPU TIME = 53.7 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 53.4 SECONDS, CPU UTILIZATION IS 100.39% QFF> ENERGY FOR 1DQ ALONG MODE 007: 000004 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 53.7 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 53.4 SECONDS, CPU UTILIZATION IS 100.39% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2070174 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 54.2 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 54.1 SECONDS, CPU UTILIZATION IS 100.20% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.056253181 -76.056253181 0.010942212 0.008820071 2 1 0 -76.056681831 -0.000428650 0.004001384 0.001828875 3 2 0 -76.056707824 -0.000025993 0.000868466 0.000247068 4 3 0 -76.056708471 -0.000000647 0.000217699 0.000113041 5 4 0 -76.056708552 -0.000000081 0.000063146 0.000040999 6 5 0 -76.056708561 -0.000000009 0.000017993 0.000008101 7 6 0 -76.056708561 0.000000000 0.000005636 0.000002070 8 7 0 -76.056708561 0.000000000 0.000000728 0.000000292 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.9 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0567085614 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.95 TOTAL CPU TIME = 55.1 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 55.0 SECONDS, CPU UTILIZATION IS 100.18% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0567085614 E(1)= 0.0 E(2)= -0.2610323900 E(MP2)= -76.3177409514 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 55.7 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 55.7 SECONDS, CPU UTILIZATION IS 100.11% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.55 TOTAL CPU TIME = 57.3 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 57.3 SECONDS, CPU UTILIZATION IS 100.02% QFF> ENERGY FOR-1DQ ALONG MODE 007: 000003 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 57.3 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 57.3 SECONDS, CPU UTILIZATION IS 100.03% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2075590 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 57.8 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 57.6 SECONDS, CPU UTILIZATION IS 100.40% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.052954437 -76.052954437 0.020904371 0.017399997 2 1 0 -76.054813470 -0.001859032 0.007061830 0.003331441 3 2 0 -76.054930085 -0.000116616 0.002807723 0.001081072 4 3 0 -76.054940421 -0.000010336 0.000409122 0.000431246 5 4 0 -76.054941335 -0.000000914 0.000088633 0.000088420 6 5 0 -76.054941388 -0.000000052 0.000022408 0.000018856 7 6 0 -76.054941391 -0.000000004 0.000008018 0.000004364 8 7 0 -76.054941391 0.000000000 0.000004059 0.000001005 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.9 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0549413914 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.95 TOTAL CPU TIME = 58.8 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 58.6 SECONDS, CPU UTILIZATION IS 100.38% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0549413914 E(1)= 0.0 E(2)= -0.2627534267 E(MP2)= -76.3176948181 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 59.4 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 59.2 SECONDS, CPU UTILIZATION IS 100.29% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.45 TOTAL CPU TIME = 60.8 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 60.8 SECONDS, CPU UTILIZATION IS 100.03% QFF> ENERGY FOR-2DQ ALONG MODE 007: 000002 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 60.8 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 60.8 SECONDS, CPU UTILIZATION IS 100.03% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2084407 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 61.3 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 61.1 SECONDS, CPU UTILIZATION IS 100.38% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.049932103 -76.049932103 0.007343878 0.007814545 2 1 0 -76.050470016 -0.000537913 0.004016538 0.002150089 3 2 0 -76.050508922 -0.000038906 0.001232410 0.000760048 4 3 0 -76.050514200 -0.000005278 0.000169863 0.000186958 5 4 0 -76.050514435 -0.000000235 0.000063358 0.000055841 6 5 0 -76.050514463 -0.000000027 0.000013022 0.000010579 7 6 0 -76.050514464 -0.000000001 0.000004834 0.000002797 8 7 0 -76.050514464 0.000000000 0.000000732 0.000000416 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0505144638 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.97 TOTAL CPU TIME = 62.3 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 62.1 SECONDS, CPU UTILIZATION IS 100.39% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0505144638 E(1)= 0.0 E(2)= -0.2642084793 E(MP2)= -76.3147229431 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 62.9 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 62.7 SECONDS, CPU UTILIZATION IS 100.30% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.56 TOTAL CPU TIME = 64.5 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 64.3 SECONDS, CPU UTILIZATION IS 100.23% QFF> ENERGY FOR-3DQ ALONG MODE 007: 000001 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 64.5 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 64.3 SECONDS, CPU UTILIZATION IS 100.23% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2089929 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 65.0 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 65.0 SECONDS, CPU UTILIZATION IS 100.08% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.042949126 -76.042949126 0.006419277 0.008775781 2 1 0 -76.043554540 -0.000605415 0.003883491 0.002624572 3 2 0 -76.043605319 -0.000050779 0.001341914 0.001008629 4 3 0 -76.043613070 -0.000007750 0.000199915 0.000161787 5 4 0 -76.043613411 -0.000000342 0.000076230 0.000062896 6 5 0 -76.043613460 -0.000000048 0.000014385 0.000014235 7 6 0 -76.043613461 -0.000000001 0.000005845 0.000003275 8 7 0 -76.043613461 0.000000000 0.000000733 0.000000741 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.9 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0436134612 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.96 TOTAL CPU TIME = 66.0 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 65.9 SECONDS, CPU UTILIZATION IS 100.08% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0436134612 E(1)= 0.0 E(2)= -0.2660270622 E(MP2)= -76.3096405234 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 66.6 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 66.6 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.57 TOTAL CPU TIME = 68.1 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 68.2 SECONDS, CPU UTILIZATION IS 99.96% QFF> MODE= 9 QFF> HII= 0.59573143D+00 [HARTREE/AMU-BOHR**2] QFF> TIII= -0.35735573D-01 [HARTREE/AMU**(3/2)-BOHR**3] QFF> UIIII= 0.38169812D+01 [HARTREE/AMU**2-BOHR**4] QFF> DMXI= 0.60234536D+00 [DEBYE/AMU**(1/2)-BOHR] QFF> DMXII= -0.33812928D-02 [DEBYE/AMU-BOHR**2] QFF> DMXIII= 0.10583076D+00 [DEBYE/AMU**(3/2)-BOHR**3] QFF> DMXIIII= 0.28969342D-01 [DEBYE/AMU**2-BOHR**4] QFF> DMYI= 0.16211600D-02 [DEBYE/AMU**(1/2)-BOHR] QFF> DMYII= -0.19659712D-04 [DEBYE/AMU-BOHR**2] QFF> DMYIII= 0.13729481D-02 [DEBYE/AMU**(3/2)-BOHR**3] QFF> DMYIIII= 0.31234856D-02 [DEBYE/AMU**2-BOHR**4] QFF> DMZI= -0.15664772D-02 [DEBYE/AMU**(1/2)-BOHR] QFF> DMZII= -0.27574892D+00 [DEBYE/AMU-BOHR**2] QFF> DMZIII= 0.46885028D-02 [DEBYE/AMU**(3/2)-BOHR**3] QFF> DMZIIII= 0.11518106D+00 [DEBYE/AMU**2-BOHR**4] QFF> MODE= 8 QFF> HII= 0.55900337D+00 [HARTREE/AMU-BOHR**2] QFF> TIII= 0.15250149D+01 [HARTREE/AMU**(3/2)-BOHR**3] QFF> UIIII= 0.35526679D+01 [HARTREE/AMU**2-BOHR**4] QFF> DMXI= 0.42049487D-02 [DEBYE/AMU**(1/2)-BOHR] QFF> DMXII= 0.29495140D-02 [DEBYE/AMU-BOHR**2] QFF> DMXIII= -0.95232322D-02 [DEBYE/AMU**(3/2)-BOHR**3] QFF> DMXIIII= -0.10873928D-01 [DEBYE/AMU**2-BOHR**4] QFF> DMYI= 0.20168937D-03 [DEBYE/AMU**(1/2)-BOHR] QFF> DMYII= 0.11323613D-03 [DEBYE/AMU-BOHR**2] QFF> DMYIII= 0.90359665D-04 [DEBYE/AMU**(3/2)-BOHR**3] QFF> DMYIIII= 0.30157670D-02 [DEBYE/AMU**2-BOHR**4] QFF> DMZI= 0.19739940D+00 [DEBYE/AMU**(1/2)-BOHR] QFF> DMZII= 0.25040676D+00 [DEBYE/AMU-BOHR**2] QFF> DMZIII= -0.33350585D+00 [DEBYE/AMU**(3/2)-BOHR**3] QFF> DMZIIII= -0.61604910D+00 [DEBYE/AMU**2-BOHR**4] QFF> MODE= 7 QFF> HII= 0.10343067D+00 [HARTREE/AMU-BOHR**2] QFF> TIII= -0.54091814D-01 [HARTREE/AMU**(3/2)-BOHR**3] QFF> UIIII= -0.41495136D-01 [HARTREE/AMU**2-BOHR**4] QFF> DMXI= -0.35881101D-03 [DEBYE/AMU**(1/2)-BOHR] QFF> DMXII= 0.20872533D-03 [DEBYE/AMU-BOHR**2] QFF> DMXIII= -0.29792950D-03 [DEBYE/AMU**(3/2)-BOHR**3] QFF> DMXIIII= -0.60870469D-03 [DEBYE/AMU**2-BOHR**4] QFF> DMYI= 0.25781096D-03 [DEBYE/AMU**(1/2)-BOHR] QFF> DMYII= 0.97209796D-04 [DEBYE/AMU-BOHR**2] QFF> DMYIII= 0.22565690D-04 [DEBYE/AMU**(3/2)-BOHR**3] QFF> DMYIIII= 0.96701446D-03 [DEBYE/AMU**2-BOHR**4] QFF> DMZI= 0.65445815D+00 [DEBYE/AMU**(1/2)-BOHR] QFF> DMZII= 0.34830326D+00 [DEBYE/AMU-BOHR**2] QFF> DMZIII= 0.44641436D+00 [DEBYE/AMU**(3/2)-BOHR**3] QFF> DMZIIII= 0.10310918D+01 [DEBYE/AMU**2-BOHR**4] QFF> COMPUTE THE ENERGIES AND DIPOLE MOMENTS AT GRIDS ( TWO-MODE TERMS ). QFF> -- ENERGIES AT 12 GRIDS FOR EACH COUPLE OF NORMAL COORDINATES ARE REQUIRED. QFF> -- 000036 POINTS IN TOTAL. QFF> ENERGY FOR 3DQ ALONG MODE 009 AND 1DQ ALONG MODE 008: 000036 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 68.1 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 68.2 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114057 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 68.7 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 68.5 SECONDS, CPU UTILIZATION IS 100.29% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.015484787 -76.015484787 0.041423680 0.047191863 2 1 0 -76.029468672 -0.013983885 0.014776253 0.010004194 3 2 0 -76.030489921 -0.001021249 0.006312171 0.003951612 4 3 0 -76.030616867 -0.000126946 0.001857443 0.000943030 5 4 0 -76.030626390 -0.000009524 0.000578376 0.000173360 6 5 0 -76.030626828 -0.000000438 0.000234493 0.000066480 7 6 0 -76.030626876 -0.000000048 0.000061083 0.000011482 8 7 0 -76.030626878 -0.000000002 0.000009594 0.000002783 9 8 0 -76.030626878 0.000000000 0.000001896 0.000000934 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0306268782 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 69.8 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 69.8 SECONDS, CPU UTILIZATION IS 100.03% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0306268782 E(1)= 0.0 E(2)= -0.2592460744 E(MP2)= -76.2898729526 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.58 TOTAL CPU TIME = 70.4 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 70.4 SECONDS, CPU UTILIZATION IS 99.94% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.71 TOTAL CPU TIME = 72.1 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 72.0 SECONDS, CPU UTILIZATION IS 100.10% QFF> ENERGY FOR 1DQ ALONG MODE 009 AND 1DQ ALONG MODE 008: 000035 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 72.1 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 72.0 SECONDS, CPU UTILIZATION IS 100.11% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2105461 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 72.6 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 72.6 SECONDS, CPU UTILIZATION IS 99.96% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.050966503 -76.050966503 0.014573077 0.020823910 2 1 0 -76.053921637 -0.002955133 0.004603260 0.003742890 3 2 0 -76.054111277 -0.000189640 0.001386385 0.000981350 4 3 0 -76.054123571 -0.000012295 0.000576959 0.000327126 5 4 0 -76.054124465 -0.000000893 0.000094378 0.000126397 6 5 0 -76.054124578 -0.000000113 0.000045580 0.000021319 7 6 0 -76.054124582 -0.000000005 0.000013417 0.000003863 8 7 0 -76.054124583 0.000000000 0.000001189 0.000000722 9 8 0 -76.054124583 0.000000000 0.000000648 0.000000223 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0541245826 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 73.7 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 73.6 SECONDS, CPU UTILIZATION IS 100.15% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0541245826 E(1)= 0.0 E(2)= -0.2592958393 E(MP2)= -76.3134204219 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 74.3 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 74.2 SECONDS, CPU UTILIZATION IS 100.08% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.58 TOTAL CPU TIME = 75.9 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 75.8 SECONDS, CPU UTILIZATION IS 100.05% QFF> ENERGY FOR 1DQ ALONG MODE 009 AND 3DQ ALONG MODE 008: 000034 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 75.9 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 75.8 SECONDS, CPU UTILIZATION IS 100.05% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114872 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 76.4 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 76.5 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.030781420 -76.030781420 0.014058512 0.024726274 2 1 0 -76.033846516 -0.003065096 0.006124944 0.007787962 3 2 0 -76.034095119 -0.000248603 0.002384920 0.002040169 4 3 0 -76.034129449 -0.000034330 0.000758166 0.000403459 5 4 0 -76.034131022 -0.000001574 0.000186664 0.000115206 6 5 0 -76.034131124 -0.000000102 0.000054567 0.000017068 7 6 0 -76.034131128 -0.000000004 0.000021584 0.000005161 8 7 0 -76.034131128 0.000000000 0.000000940 0.000000495 9 8 0 -76.034131128 0.000000000 0.000000273 0.000000088 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0341311282 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 77.5 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 77.4 SECONDS, CPU UTILIZATION IS 100.10% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0341311282 E(1)= 0.0 E(2)= -0.2547192716 E(MP2)= -76.2888503998 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 78.1 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 78.1 SECONDS, CPU UTILIZATION IS 100.04% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 79.7 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 79.7 SECONDS, CPU UTILIZATION IS 100.03% QFF> ENERGY FOR 3DQ ALONG MODE 009 AND-1DQ ALONG MODE 008: 000033 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 79.7 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 79.7 SECONDS, CPU UTILIZATION IS 100.03% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2112460 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 80.2 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 80.0 SECONDS, CPU UTILIZATION IS 100.29% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.022344547 -76.022344547 0.028300912 0.044873983 2 1 0 -76.034412164 -0.012067617 0.014066944 0.012307400 3 2 0 -76.035647972 -0.001235808 0.005295505 0.003562677 4 3 0 -76.035790637 -0.000142665 0.002167728 0.001193322 5 4 0 -76.035811814 -0.000021177 0.000651506 0.000373502 6 5 0 -76.035813758 -0.000001944 0.000156064 0.000161824 7 6 0 -76.035813921 -0.000000163 0.000060735 0.000027383 8 7 0 -76.035813931 -0.000000011 0.000028465 0.000014058 9 8 0 -76.035813932 -0.000000001 0.000005055 0.000003399 10 9 0 -76.035813932 0.000000000 0.000001287 0.000000637 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.2 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0358139324 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.22 TOTAL CPU TIME = 81.4 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 81.3 SECONDS, CPU UTILIZATION IS 100.21% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0358139324 E(1)= 0.0 E(2)= -0.2640437682 E(MP2)= -76.2998577006 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 82.0 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 81.9 SECONDS, CPU UTILIZATION IS 100.16% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 83.6 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 83.5 SECONDS, CPU UTILIZATION IS 100.14% QFF> ENERGY FOR 1DQ ALONG MODE 009 AND-1DQ ALONG MODE 008: 000032 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 83.6 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 83.5 SECONDS, CPU UTILIZATION IS 100.14% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2103140 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 84.2 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 84.2 SECONDS, CPU UTILIZATION IS 100.02% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.048022765 -76.048022765 0.014369982 0.019120549 2 1 0 -76.050448632 -0.002425868 0.003939801 0.003719622 3 2 0 -76.050631481 -0.000182849 0.001130559 0.000996692 4 3 0 -76.050644246 -0.000012765 0.000429316 0.000335290 5 4 0 -76.050645321 -0.000001075 0.000104270 0.000145208 6 5 0 -76.050645471 -0.000000150 0.000036943 0.000024228 7 6 0 -76.050645477 -0.000000006 0.000012608 0.000005003 8 7 0 -76.050645478 -0.000000001 0.000001518 0.000000779 9 8 0 -76.050645478 0.000000000 0.000000786 0.000000253 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0506454777 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.09 TOTAL CPU TIME = 85.3 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 85.1 SECONDS, CPU UTILIZATION IS 100.18% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0506454777 E(1)= 0.0 E(2)= -0.2641608482 E(MP2)= -76.3148063259 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 85.9 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 85.8 SECONDS, CPU UTILIZATION IS 100.12% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.70 TOTAL CPU TIME = 87.6 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 87.4 SECONDS, CPU UTILIZATION IS 100.23% QFF> ENERGY FOR 1DQ ALONG MODE 009 AND-3DQ ALONG MODE 008: 000031 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 87.6 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 87.4 SECONDS, CPU UTILIZATION IS 100.23% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2110829 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 88.1 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 88.0 SECONDS, CPU UTILIZATION IS 100.11% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.030066134 -76.030066134 0.010859157 0.021482937 2 1 0 -76.032128420 -0.002062285 0.006858376 0.007371385 3 2 0 -76.032376102 -0.000247683 0.002425394 0.001786964 4 3 0 -76.032405226 -0.000029124 0.000766408 0.000580728 5 4 0 -76.032408588 -0.000003362 0.000187629 0.000129737 6 5 0 -76.032408828 -0.000000240 0.000056290 0.000044624 7 6 0 -76.032408850 -0.000000021 0.000015831 0.000009963 8 7 0 -76.032408851 -0.000000001 0.000004062 0.000003713 9 8 0 -76.032408851 0.000000000 0.000001178 0.000000851 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0324088511 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 89.2 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 89.0 SECONDS, CPU UTILIZATION IS 100.27% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0324088511 E(1)= 0.0 E(2)= -0.2692826266 E(MP2)= -76.3016914776 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 89.8 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 89.6 SECONDS, CPU UTILIZATION IS 100.21% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.71 TOTAL CPU TIME = 91.5 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 91.5 SECONDS, CPU UTILIZATION IS 99.98% QFF> ENERGY FOR-1DQ ALONG MODE 009 AND 3DQ ALONG MODE 008: 000030 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 91.5 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 91.5 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114923 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 92.0 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 91.8 SECONDS, CPU UTILIZATION IS 100.21% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.005687111 -76.005687111 0.043098948 0.077740676 2 1 0 -76.031251000 -0.025563888 0.018476991 0.027288899 3 2 0 -76.033798087 -0.002547087 0.011125507 0.008522780 4 3 0 -76.034256905 -0.000458819 0.005458982 0.002304994 5 4 0 -76.034274705 -0.000017800 0.001541935 0.000631940 6 5 0 -76.034276145 -0.000001440 0.000568656 0.000129893 7 6 0 -76.034276223 -0.000000078 0.000071901 0.000042890 8 7 0 -76.034276227 -0.000000004 0.000040209 0.000006762 9 8 0 -76.034276227 0.000000000 0.000008401 0.000001461 10 9 0 -76.034276227 0.000000000 0.000004306 0.000000374 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.2 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0342762269 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.22 TOTAL CPU TIME = 93.2 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 93.1 SECONDS, CPU UTILIZATION IS 100.14% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0342762269 E(1)= 0.0 E(2)= -0.2546867295 E(MP2)= -76.2889629564 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 93.8 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 93.8 SECONDS, CPU UTILIZATION IS 100.09% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.58 TOTAL CPU TIME = 95.4 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 95.4 SECONDS, CPU UTILIZATION IS 100.06% QFF> ENERGY FOR-1DQ ALONG MODE 009 AND 1DQ ALONG MODE 008: 000029 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 95.4 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 95.4 SECONDS, CPU UTILIZATION IS 100.07% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2105934 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 96.0 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 96.0 SECONDS, CPU UTILIZATION IS 99.96% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.050809313 -76.050809313 0.013253874 0.024368731 2 1 0 -76.053874198 -0.003064885 0.007018238 0.006645419 3 2 0 -76.054132813 -0.000258614 0.001538804 0.001645607 4 3 0 -76.054161159 -0.000028347 0.000543860 0.000499354 5 4 0 -76.054163630 -0.000002471 0.000184563 0.000100452 6 5 0 -76.054163789 -0.000000159 0.000038338 0.000027392 7 6 0 -76.054163798 -0.000000009 0.000010698 0.000006591 8 7 0 -76.054163799 -0.000000001 0.000002835 0.000001141 9 8 0 -76.054163799 0.000000000 0.000000837 0.000000299 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0541637988 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.09 TOTAL CPU TIME = 97.0 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 97.0 SECONDS, CPU UTILIZATION IS 100.09% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0541637988 E(1)= 0.0 E(2)= -0.2592612698 E(MP2)= -76.3134250686 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 97.7 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 97.6 SECONDS, CPU UTILIZATION IS 100.05% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.58 TOTAL CPU TIME = 99.2 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 99.2 SECONDS, CPU UTILIZATION IS 100.03% QFF> ENERGY FOR-3DQ ALONG MODE 009 AND 1DQ ALONG MODE 008: 000028 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 99.2 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 99.2 SECONDS, CPU UTILIZATION IS 100.04% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2113795 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 99.8 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 99.5 SECONDS, CPU UTILIZATION IS 100.24% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.027365415 -76.027365415 0.014845015 0.020373138 2 1 0 -76.030323353 -0.002957938 0.004417157 0.003994356 3 2 0 -76.030510861 -0.000187508 0.001603880 0.000978525 4 3 0 -76.030524601 -0.000013741 0.000352511 0.000314004 5 4 0 -76.030525921 -0.000001320 0.000194933 0.000180521 6 5 0 -76.030526079 -0.000000158 0.000051901 0.000026730 7 6 0 -76.030526088 -0.000000009 0.000013165 0.000006318 8 7 0 -76.030526089 -0.000000001 0.000003475 0.000002003 9 8 0 -76.030526089 0.000000000 0.000001234 0.000000446 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0305260887 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 100.9 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 100.8 SECONDS, CPU UTILIZATION IS 100.07% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0305260887 E(1)= 0.0 E(2)= -0.2591439933 E(MP2)= -76.2896700821 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 101.5 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 101.4 SECONDS, CPU UTILIZATION IS 100.02% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.58 TOTAL CPU TIME = 103.0 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 103.0 SECONDS, CPU UTILIZATION IS 100.00% QFF> ENERGY FOR-1DQ ALONG MODE 009 AND-3DQ ALONG MODE 008: 000027 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 103.1 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 103.0 SECONDS, CPU UTILIZATION IS 100.01% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2111023 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 103.6 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 103.4 SECONDS, CPU UTILIZATION IS 100.21% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.017163694 -76.017163694 0.031520685 0.043333846 2 1 0 -76.030896833 -0.013733139 0.015387560 0.013348857 3 2 0 -76.032288817 -0.001391984 0.005616048 0.003765636 4 3 0 -76.032458403 -0.000169586 0.002409411 0.000996380 5 4 0 -76.032478264 -0.000019861 0.000637372 0.000366349 6 5 0 -76.032480700 -0.000002436 0.000133223 0.000171832 7 6 0 -76.032480869 -0.000000169 0.000079525 0.000049430 8 7 0 -76.032480883 -0.000000014 0.000016101 0.000014581 9 8 0 -76.032480884 -0.000000001 0.000003210 0.000003895 10 9 0 -76.032480884 0.000000000 0.000001496 0.000001143 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.2 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0324808840 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.22 TOTAL CPU TIME = 104.8 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 104.6 SECONDS, CPU UTILIZATION IS 100.15% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0324808840 E(1)= 0.0 E(2)= -0.2692414470 E(MP2)= -76.3017223310 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 105.4 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 105.3 SECONDS, CPU UTILIZATION IS 100.10% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.71 TOTAL CPU TIME = 107.1 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 106.9 SECONDS, CPU UTILIZATION IS 100.21% QFF> ENERGY FOR-1DQ ALONG MODE 009 AND-1DQ ALONG MODE 008: 000026 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 107.1 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 106.9 SECONDS, CPU UTILIZATION IS 100.21% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2102663 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 107.6 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 107.5 SECONDS, CPU UTILIZATION IS 100.11% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.048329581 -76.048329581 0.010547961 0.022517070 2 1 0 -76.050400646 -0.002071065 0.006489257 0.007965128 3 2 0 -76.050642765 -0.000242119 0.001745673 0.002301677 4 3 0 -76.050677100 -0.000034334 0.000592332 0.000448643 5 4 0 -76.050679127 -0.000002027 0.000217210 0.000142911 6 5 0 -76.050679281 -0.000000154 0.000059892 0.000024655 7 6 0 -76.050679287 -0.000000006 0.000017927 0.000006009 8 7 0 -76.050679288 0.000000000 0.000001559 0.000001224 9 8 0 -76.050679288 0.000000000 0.000000773 0.000000306 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0506792876 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.09 TOTAL CPU TIME = 108.7 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 108.5 SECONDS, CPU UTILIZATION IS 100.23% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0506792876 E(1)= 0.0 E(2)= -0.2641233142 E(MP2)= -76.3148026019 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 109.3 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 109.1 SECONDS, CPU UTILIZATION IS 100.18% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.70 TOTAL CPU TIME = 111.0 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 111.0 SECONDS, CPU UTILIZATION IS 99.98% QFF> ENERGY FOR-3DQ ALONG MODE 009 AND-1DQ ALONG MODE 008: 000025 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 111.0 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 111.0 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2112733 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 111.6 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 111.4 SECONDS, CPU UTILIZATION IS 100.18% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.033120104 -76.033120104 0.013868877 0.019097960 2 1 0 -76.035551336 -0.002431231 0.004440555 0.003987989 3 2 0 -76.035734356 -0.000183020 0.001308250 0.001026147 4 3 0 -76.035748285 -0.000013929 0.000371004 0.000339383 5 4 0 -76.035749757 -0.000001472 0.000196674 0.000204945 6 5 0 -76.035749948 -0.000000191 0.000053262 0.000028876 7 6 0 -76.035749959 -0.000000011 0.000013356 0.000007791 8 7 0 -76.035749960 -0.000000001 0.000003925 0.000002231 9 8 0 -76.035749960 0.000000000 0.000001627 0.000000578 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0357499599 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 112.7 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 112.6 SECONDS, CPU UTILIZATION IS 100.02% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0357499599 E(1)= 0.0 E(2)= -0.2639326853 E(MP2)= -76.2996826452 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 113.3 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 113.3 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.58 TOTAL CPU TIME = 114.8 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 114.9 SECONDS, CPU UTILIZATION IS 99.97% QFF> ENERGY FOR 3DQ ALONG MODE 009 AND 1DQ ALONG MODE 007: 000024 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 114.8 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 114.9 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2110927 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 115.4 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 115.2 SECONDS, CPU UTILIZATION IS 100.16% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.008982111 -76.008982111 0.049280213 0.063556433 2 1 0 -76.033329574 -0.024347463 0.022062741 0.012741288 3 2 0 -76.035109920 -0.001780346 0.008257315 0.003783172 4 3 0 -76.035235394 -0.000125475 0.005731299 0.001508303 5 4 0 -76.035260144 -0.000024749 0.000962307 0.000511483 6 5 0 -76.035261803 -0.000001659 0.000370141 0.000124095 7 6 0 -76.035262002 -0.000000199 0.000090344 0.000030209 8 7 0 -76.035262015 -0.000000013 0.000041537 0.000012882 9 8 0 -76.035262017 -0.000000001 0.000012252 0.000002788 10 9 0 -76.035262017 0.000000000 0.000003347 0.000000786 11 10 0 -76.035262017 0.000000000 0.000000236 0.000000160 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.3 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0352620168 AFTER 11 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.34 TOTAL CPU TIME = 116.7 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 116.5 SECONDS, CPU UTILIZATION IS 100.21% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0352620168 E(1)= 0.0 E(2)= -0.2609783356 E(MP2)= -76.2962403524 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 117.3 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 117.1 SECONDS, CPU UTILIZATION IS 100.17% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.70 TOTAL CPU TIME = 119.0 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 119.0 SECONDS, CPU UTILIZATION IS 99.98% QFF> ENERGY FOR 1DQ ALONG MODE 009 AND 1DQ ALONG MODE 007: 000023 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 119.0 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 119.0 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2104266 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 119.6 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 119.4 SECONDS, CPU UTILIZATION IS 100.17% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.051500857 -76.051500857 0.014811774 0.019025866 2 1 0 -76.054185861 -0.002685004 0.004595216 0.003500646 3 2 0 -76.054367177 -0.000181316 0.001290799 0.001001344 4 3 0 -76.054379728 -0.000012551 0.000523794 0.000348311 5 4 0 -76.054380768 -0.000001041 0.000102792 0.000139973 6 5 0 -76.054380906 -0.000000138 0.000044456 0.000021412 7 6 0 -76.054380911 -0.000000005 0.000012944 0.000004611 8 7 0 -76.054380912 0.000000000 0.000001197 0.000000624 9 8 0 -76.054380912 0.000000000 0.000000633 0.000000217 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0543809118 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 120.7 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 120.6 SECONDS, CPU UTILIZATION IS 100.02% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0543809118 E(1)= 0.0 E(2)= -0.2610373751 E(MP2)= -76.3154182869 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 121.2 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 121.3 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.58 TOTAL CPU TIME = 122.8 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 122.9 SECONDS, CPU UTILIZATION IS 99.96% QFF> ENERGY FOR 1DQ ALONG MODE 009 AND 3DQ ALONG MODE 007: 000022 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 122.8 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 122.9 SECONDS, CPU UTILIZATION IS 99.96% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2104258 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 123.4 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 123.2 SECONDS, CPU UTILIZATION IS 100.13% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.045803540 -76.045803540 0.022461688 0.015855617 2 1 0 -76.047558719 -0.001755179 0.008273305 0.004764254 3 2 0 -76.047709592 -0.000150873 0.002195054 0.001186278 4 3 0 -76.047717183 -0.000007591 0.000426013 0.000585739 5 4 0 -76.047718833 -0.000001650 0.000238476 0.000102086 6 5 0 -76.047718942 -0.000000109 0.000072858 0.000026787 7 6 0 -76.047718952 -0.000000010 0.000012672 0.000007908 8 7 0 -76.047718953 -0.000000001 0.000006619 0.000001967 9 8 0 -76.047718953 0.000000000 0.000001597 0.000000348 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0477189528 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 124.5 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 124.5 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0477189528 E(1)= 0.0 E(2)= -0.2608656276 E(MP2)= -76.3085845804 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 125.1 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 125.1 SECONDS, CPU UTILIZATION IS 99.95% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.58 TOTAL CPU TIME = 126.6 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 126.4 SECONDS, CPU UTILIZATION IS 100.19% QFF> ENERGY FOR 3DQ ALONG MODE 009 AND-1DQ ALONG MODE 007: 000021 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 126.6 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 126.4 SECONDS, CPU UTILIZATION IS 100.19% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2113275 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 127.2 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 127.0 SECONDS, CPU UTILIZATION IS 100.10% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.024432701 -76.024432701 0.060963140 0.034621267 2 1 0 -76.034138543 -0.009705843 0.026036009 0.007161498 3 2 0 -76.034830445 -0.000691901 0.016724448 0.002779700 4 3 0 -76.034906076 -0.000075631 0.000943492 0.001103027 5 4 0 -76.034917536 -0.000011461 0.001325135 0.000237706 6 5 0 -76.034918452 -0.000000916 0.000265307 0.000067832 7 6 0 -76.034918525 -0.000000073 0.000059846 0.000016446 8 7 0 -76.034918529 -0.000000004 0.000009224 0.000003776 9 8 0 -76.034918530 0.000000000 0.000006924 0.000001384 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0349185296 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 128.3 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 128.3 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0349185296 E(1)= 0.0 E(2)= -0.2626440437 E(MP2)= -76.2975625733 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 128.9 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 128.6 SECONDS, CPU UTILIZATION IS 100.18% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.58 TOTAL CPU TIME = 130.5 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 130.2 SECONDS, CPU UTILIZATION IS 100.16% QFF> ENERGY FOR 1DQ ALONG MODE 009 AND-1DQ ALONG MODE 007: 000020 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 130.5 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 130.2 SECONDS, CPU UTILIZATION IS 100.16% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2105807 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 131.0 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 130.9 SECONDS, CPU UTILIZATION IS 100.08% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.049918539 -76.049918539 0.013354840 0.020037480 2 1 0 -76.052559973 -0.002641433 0.003942363 0.003956253 3 2 0 -76.052753932 -0.000193960 0.001100577 0.000967574 4 3 0 -76.052766665 -0.000012733 0.000437102 0.000311445 5 4 0 -76.052767602 -0.000000937 0.000095602 0.000126147 6 5 0 -76.052767712 -0.000000110 0.000039463 0.000026565 7 6 0 -76.052767719 -0.000000006 0.000012476 0.000004808 8 7 0 -76.052767719 0.000000000 0.000001781 0.000001081 9 8 0 -76.052767719 0.000000000 0.000000794 0.000000290 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0527677190 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 132.1 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 132.2 SECONDS, CPU UTILIZATION IS 99.95% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0527677190 E(1)= 0.0 E(2)= -0.2627525436 E(MP2)= -76.3155202626 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 132.7 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 132.5 SECONDS, CPU UTILIZATION IS 100.15% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.57 TOTAL CPU TIME = 134.3 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 134.1 SECONDS, CPU UTILIZATION IS 100.13% QFF> ENERGY FOR 1DQ ALONG MODE 009 AND-3DQ ALONG MODE 007: 000019 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 134.3 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 134.1 SECONDS, CPU UTILIZATION IS 100.13% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2111523 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 134.8 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 134.7 SECONDS, CPU UTILIZATION IS 100.05% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.039251302 -76.039251302 0.015195480 0.015250924 2 1 0 -76.041545882 -0.002294579 0.007207663 0.004801390 3 2 0 -76.041733502 -0.000187621 0.002954455 0.001727880 4 3 0 -76.041760133 -0.000026631 0.000716641 0.000306848 5 4 0 -76.041761257 -0.000001124 0.000174137 0.000112101 6 5 0 -76.041761404 -0.000000147 0.000035072 0.000021749 7 6 0 -76.041761411 -0.000000006 0.000013472 0.000006147 8 7 0 -76.041761411 -0.000000001 0.000001562 0.000001521 9 8 0 -76.041761411 0.000000000 0.000000630 0.000000437 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0417614111 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 135.9 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 135.7 SECONDS, CPU UTILIZATION IS 100.15% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0417614111 E(1)= 0.0 E(2)= -0.2660229455 E(MP2)= -76.3077843566 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 136.5 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 136.3 SECONDS, CPU UTILIZATION IS 100.12% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.70 TOTAL CPU TIME = 138.2 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 138.2 SECONDS, CPU UTILIZATION IS 99.96% QFF> ENERGY FOR-1DQ ALONG MODE 009 AND 3DQ ALONG MODE 007: 000018 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 138.2 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 138.2 SECONDS, CPU UTILIZATION IS 99.96% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2100685 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 138.7 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 138.6 SECONDS, CPU UTILIZATION IS 100.12% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.026266187 -76.026266187 0.091069133 0.042343564 2 1 0 -76.045614954 -0.019348767 0.023700193 0.014662895 3 2 0 -76.047627820 -0.002012866 0.009656900 0.004769191 4 3 0 -76.047745447 -0.000117628 0.005048437 0.001291407 5 4 0 -76.047760347 -0.000014899 0.000988102 0.000562204 6 5 0 -76.047762280 -0.000001933 0.000572945 0.000272147 7 6 0 -76.047762594 -0.000000314 0.000397501 0.000049082 8 7 0 -76.047762618 -0.000000025 0.000060281 0.000010564 9 8 0 -76.047762620 -0.000000001 0.000016152 0.000003440 10 9 0 -76.047762620 0.000000000 0.000004624 0.000000664 11 10 0 -76.047762620 0.000000000 0.000001149 0.000000329 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.3 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0477626200 AFTER 11 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.34 TOTAL CPU TIME = 140.1 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 139.8 SECONDS, CPU UTILIZATION IS 100.16% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0477626200 E(1)= 0.0 E(2)= -0.2608322025 E(MP2)= -76.3085948225 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 140.7 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 140.5 SECONDS, CPU UTILIZATION IS 100.13% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.58 TOTAL CPU TIME = 142.2 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 142.1 SECONDS, CPU UTILIZATION IS 100.11% QFF> ENERGY FOR-1DQ ALONG MODE 009 AND 1DQ ALONG MODE 007: 000017 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 142.2 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 142.1 SECONDS, CPU UTILIZATION IS 100.11% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2100586 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 142.8 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 142.7 SECONDS, CPU UTILIZATION IS 100.04% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.052615342 -76.052615342 0.023918226 0.017917151 2 1 0 -76.054316387 -0.001701045 0.006308441 0.003004389 3 2 0 -76.054408992 -0.000092605 0.002192717 0.000520848 4 3 0 -76.054411597 -0.000002605 0.000609773 0.000214932 5 4 0 -76.054411889 -0.000000292 0.000076615 0.000055427 6 5 0 -76.054411917 -0.000000028 0.000041981 0.000016589 7 6 0 -76.054411918 -0.000000002 0.000011409 0.000003740 8 7 0 -76.054411919 0.000000000 0.000002990 0.000000667 9 8 0 -76.054411919 0.000000000 0.000000874 0.000000163 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0544119185 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 143.9 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 143.7 SECONDS, CPU UTILIZATION IS 100.13% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0544119185 E(1)= 0.0 E(2)= -0.2610021540 E(MP2)= -76.3154140725 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.58 TOTAL CPU TIME = 144.5 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 144.3 SECONDS, CPU UTILIZATION IS 100.09% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.58 TOTAL CPU TIME = 146.0 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 145.9 SECONDS, CPU UTILIZATION IS 100.08% QFF> ENERGY FOR-3DQ ALONG MODE 009 AND 1DQ ALONG MODE 007: 000016 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 146.0 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 145.9 SECONDS, CPU UTILIZATION IS 100.08% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2110748 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 146.6 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 146.6 SECONDS, CPU UTILIZATION IS 100.01% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.032273982 -76.032273982 0.014820627 0.018615578 2 1 0 -76.034965038 -0.002691057 0.004650455 0.003737952 3 2 0 -76.035146122 -0.000181083 0.001545845 0.000998427 4 3 0 -76.035160081 -0.000013959 0.000423830 0.000344981 5 4 0 -76.035161535 -0.000001454 0.000184878 0.000193540 6 5 0 -76.035161721 -0.000000185 0.000058845 0.000027297 7 6 0 -76.035161732 -0.000000012 0.000012591 0.000007664 8 7 0 -76.035161733 -0.000000001 0.000004471 0.000002303 9 8 0 -76.035161733 0.000000000 0.000001514 0.000000507 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0351617334 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 147.7 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 147.5 SECONDS, CPU UTILIZATION IS 100.10% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0351617334 E(1)= 0.0 E(2)= -0.2608742040 E(MP2)= -76.2960359375 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 148.3 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 148.2 SECONDS, CPU UTILIZATION IS 100.07% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.70 TOTAL CPU TIME = 150.0 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 149.8 SECONDS, CPU UTILIZATION IS 100.14% QFF> ENERGY FOR-1DQ ALONG MODE 009 AND-3DQ ALONG MODE 007: 000015 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 150.0 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 149.8 SECONDS, CPU UTILIZATION IS 100.14% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2112619 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 150.5 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 150.4 SECONDS, CPU UTILIZATION IS 100.07% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.029506480 -76.029506480 0.053943955 0.036167726 2 1 0 -76.040712662 -0.011206182 0.018428857 0.008925102 3 2 0 -76.041652746 -0.000940084 0.012441414 0.003883997 4 3 0 -76.041783323 -0.000130577 0.003771873 0.000762243 5 4 0 -76.041791690 -0.000008367 0.000535611 0.000228978 6 5 0 -76.041792528 -0.000000838 0.000327306 0.000062309 7 6 0 -76.041792589 -0.000000061 0.000082433 0.000023157 8 7 0 -76.041792595 -0.000000006 0.000021375 0.000004563 9 8 0 -76.041792595 0.000000000 0.000005570 0.000001503 10 9 0 -76.041792595 0.000000000 0.000001296 0.000000392 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.2 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0417925955 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.22 TOTAL CPU TIME = 151.7 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 151.7 SECONDS, CPU UTILIZATION IS 100.03% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0417925955 E(1)= 0.0 E(2)= -0.2659856276 E(MP2)= -76.3077782231 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 152.3 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 152.3 SECONDS, CPU UTILIZATION IS 100.01% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.69 TOTAL CPU TIME = 154.0 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 153.9 SECONDS, CPU UTILIZATION IS 100.06% QFF> ENERGY FOR-1DQ ALONG MODE 009 AND-1DQ ALONG MODE 007: 000014 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 154.0 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 153.9 SECONDS, CPU UTILIZATION IS 100.07% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2109115 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 154.6 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 154.6 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.050326904 -76.050326904 0.016987846 0.017673510 2 1 0 -76.052603631 -0.002276726 0.008078012 0.004076834 3 2 0 -76.052769770 -0.000166140 0.001193520 0.001774720 4 3 0 -76.052794131 -0.000024361 0.000643861 0.000483274 5 4 0 -76.052795395 -0.000001264 0.000423692 0.000138915 6 5 0 -76.052795548 -0.000000153 0.000068639 0.000025825 7 6 0 -76.052795556 -0.000000007 0.000017228 0.000007825 8 7 0 -76.052795556 0.000000000 0.000007509 0.000001131 9 8 0 -76.052795556 0.000000000 0.000001794 0.000000266 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0527955560 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 155.7 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 155.5 SECONDS, CPU UTILIZATION IS 100.09% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0527955560 E(1)= 0.0 E(2)= -0.2627160138 E(MP2)= -76.3155115699 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 156.3 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 156.2 SECONDS, CPU UTILIZATION IS 100.06% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.58 TOTAL CPU TIME = 157.8 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 157.8 SECONDS, CPU UTILIZATION IS 100.05% QFF> ENERGY FOR-3DQ ALONG MODE 009 AND-1DQ ALONG MODE 007: 000013 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 157.9 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 157.8 SECONDS, CPU UTILIZATION IS 100.06% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2113481 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 158.4 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 158.4 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.031969633 -76.031969633 0.013144312 0.020116132 2 1 0 -76.034611200 -0.002641567 0.004207127 0.004246121 3 2 0 -76.034803716 -0.000192516 0.001361542 0.001047362 4 3 0 -76.034817830 -0.000014114 0.000345865 0.000307550 5 4 0 -76.034819189 -0.000001359 0.000205738 0.000200717 6 5 0 -76.034819363 -0.000000174 0.000049292 0.000027273 7 6 0 -76.034819371 -0.000000008 0.000014295 0.000006432 8 7 0 -76.034819372 -0.000000001 0.000003216 0.000001750 9 8 0 -76.034819372 0.000000000 0.000001395 0.000000482 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0348193723 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 159.5 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 159.4 SECONDS, CPU UTILIZATION IS 100.08% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0348193723 E(1)= 0.0 E(2)= -0.2625360716 E(MP2)= -76.2973554439 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 160.1 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 160.0 SECONDS, CPU UTILIZATION IS 100.04% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.58 TOTAL CPU TIME = 161.6 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 161.6 SECONDS, CPU UTILIZATION IS 100.03% QFF> ENERGY FOR 3DQ ALONG MODE 008 AND 1DQ ALONG MODE 007: 000012 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 161.6 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 161.6 SECONDS, CPU UTILIZATION IS 100.03% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2107556 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 162.2 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 162.2 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.021339293 -76.021339293 0.050840989 0.039759526 2 1 0 -76.037244355 -0.015905063 0.022659713 0.013247286 3 2 0 -76.038419954 -0.001175599 0.008915946 0.004507428 4 3 0 -76.038601565 -0.000181611 0.003206104 0.001105078 5 4 0 -76.038610269 -0.000008704 0.000845114 0.000205477 6 5 0 -76.038610794 -0.000000525 0.000195744 0.000052787 7 6 0 -76.038610836 -0.000000042 0.000062436 0.000009314 8 7 0 -76.038610837 -0.000000001 0.000006627 0.000002376 9 8 0 -76.038610837 0.000000000 0.000002205 0.000000683 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0386108373 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 163.3 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 163.2 SECONDS, CPU UTILIZATION IS 100.06% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0386108373 E(1)= 0.0 E(2)= -0.2541698598 E(MP2)= -76.2927806972 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 163.9 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 163.8 SECONDS, CPU UTILIZATION IS 100.02% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.58 TOTAL CPU TIME = 165.5 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 165.4 SECONDS, CPU UTILIZATION IS 100.01% QFF> ENERGY FOR 1DQ ALONG MODE 008 AND 1DQ ALONG MODE 007: 000011 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 165.5 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 165.4 SECONDS, CPU UTILIZATION IS 100.01% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2091605 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 166.0 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 166.1 SECONDS, CPU UTILIZATION IS 99.95% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.053445902 -76.053445902 0.012779501 0.022675069 2 1 0 -76.056509695 -0.003063794 0.007182137 0.006776350 3 2 0 -76.056775996 -0.000266300 0.001511040 0.001649763 4 3 0 -76.056804119 -0.000028123 0.000575721 0.000517075 5 4 0 -76.056806625 -0.000002506 0.000170603 0.000098275 6 5 0 -76.056806779 -0.000000155 0.000038585 0.000029616 7 6 0 -76.056806788 -0.000000009 0.000010504 0.000006691 8 7 0 -76.056806789 0.000000000 0.000002288 0.000001322 9 8 0 -76.056806789 0.000000000 0.000000747 0.000000251 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0568067887 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.09 TOTAL CPU TIME = 167.1 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 167.0 SECONDS, CPU UTILIZATION IS 100.03% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0568067887 E(1)= 0.0 E(2)= -0.2586716263 E(MP2)= -76.3154784150 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 167.7 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 167.7 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.57 TOTAL CPU TIME = 169.3 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 169.3 SECONDS, CPU UTILIZATION IS 99.98% QFF> ENERGY FOR 1DQ ALONG MODE 008 AND 3DQ ALONG MODE 007: 000010 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 169.3 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 169.3 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2092035 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 169.8 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 169.6 SECONDS, CPU UTILIZATION IS 100.11% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.048840331 -76.048840331 0.024834748 0.016225447 2 1 0 -76.050839389 -0.001999059 0.009389826 0.005539774 3 2 0 -76.051004323 -0.000164934 0.002296474 0.001142287 4 3 0 -76.051011686 -0.000007363 0.000449240 0.000566197 5 4 0 -76.051013190 -0.000001504 0.000265400 0.000084242 6 5 0 -76.051013270 -0.000000079 0.000087977 0.000025183 7 6 0 -76.051013278 -0.000000008 0.000008040 0.000006900 8 7 0 -76.051013278 0.000000000 0.000006601 0.000001950 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0510132782 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.98 TOTAL CPU TIME = 170.8 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 170.6 SECONDS, CPU UTILIZATION IS 100.12% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0510132782 E(1)= 0.0 E(2)= -0.2586095763 E(MP2)= -76.3096228544 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 171.4 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 171.2 SECONDS, CPU UTILIZATION IS 100.09% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.57 TOTAL CPU TIME = 172.9 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 172.8 SECONDS, CPU UTILIZATION IS 100.07% QFF> ENERGY FOR 3DQ ALONG MODE 008 AND-1DQ ALONG MODE 007: 000009 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 172.9 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 172.8 SECONDS, CPU UTILIZATION IS 100.08% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2107502 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 173.5 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 173.4 SECONDS, CPU UTILIZATION IS 100.01% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.027493342 -76.027493342 0.062037304 0.053918939 2 1 0 -76.037057588 -0.009564246 0.020571208 0.009593921 3 2 0 -76.037395265 -0.000337677 0.010425183 0.002255755 4 3 0 -76.037429557 -0.000034292 0.008585826 0.000783135 5 4 0 -76.037433656 -0.000004098 0.000331957 0.000386759 6 5 0 -76.037434172 -0.000000516 0.001054894 0.000095505 7 6 0 -76.037434233 -0.000000061 0.000182687 0.000026089 8 7 0 -76.037434236 -0.000000003 0.000013472 0.000005334 9 8 0 -76.037434236 0.000000000 0.000005110 0.000000990 10 9 0 -76.037434236 0.000000000 0.000000787 0.000000154 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.2 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0374342363 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.22 TOTAL CPU TIME = 174.7 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 174.7 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0374342363 E(1)= 0.0 E(2)= -0.2556729619 E(MP2)= -76.2931071981 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 175.3 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 175.0 SECONDS, CPU UTILIZATION IS 100.13% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.58 TOTAL CPU TIME = 176.9 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 176.6 SECONDS, CPU UTILIZATION IS 100.12% QFF> ENERGY FOR 1DQ ALONG MODE 008 AND-1DQ ALONG MODE 007: 000008 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 176.9 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 176.6 SECONDS, CPU UTILIZATION IS 100.12% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2087440 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 177.4 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 177.3 SECONDS, CPU UTILIZATION IS 100.06% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.051827169 -76.051827169 0.012543959 0.025608237 2 1 0 -76.054819346 -0.002992177 0.006762905 0.006428260 3 2 0 -76.055064672 -0.000245326 0.001558121 0.001669246 4 3 0 -76.055092999 -0.000028327 0.000525415 0.000494421 5 4 0 -76.055095449 -0.000002450 0.000206391 0.000102024 6 5 0 -76.055095609 -0.000000160 0.000037704 0.000028811 7 6 0 -76.055095618 -0.000000008 0.000010327 0.000006314 8 7 0 -76.055095618 0.000000000 0.000003233 0.000001034 9 8 0 -76.055095618 0.000000000 0.000000815 0.000000313 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0550956180 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.09 TOTAL CPU TIME = 178.5 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 178.6 SECONDS, CPU UTILIZATION IS 99.96% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0550956180 E(1)= 0.0 E(2)= -0.2603209204 E(MP2)= -76.3154165384 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 179.1 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 178.9 SECONDS, CPU UTILIZATION IS 100.11% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.57 TOTAL CPU TIME = 180.6 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 180.5 SECONDS, CPU UTILIZATION IS 100.09% QFF> ENERGY FOR 1DQ ALONG MODE 008 AND-3DQ ALONG MODE 007: 000007 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 180.7 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 180.5 SECONDS, CPU UTILIZATION IS 100.09% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2083293 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 181.2 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 181.1 SECONDS, CPU UTILIZATION IS 100.03% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.041576875 -76.041576875 0.019141319 0.018228723 2 1 0 -76.044197856 -0.002620981 0.007328591 0.004939657 3 2 0 -76.044405119 -0.000207262 0.003171157 0.001758938 4 3 0 -76.044431565 -0.000026446 0.000854619 0.000292599 5 4 0 -76.044432537 -0.000000972 0.000150152 0.000102450 6 5 0 -76.044432644 -0.000000107 0.000027939 0.000021628 7 6 0 -76.044432649 -0.000000005 0.000012356 0.000005871 8 7 0 -76.044432649 0.000000000 0.000001433 0.000000995 9 8 0 -76.044432649 0.000000000 0.000000439 0.000000388 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0444326494 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.08 TOTAL CPU TIME = 182.3 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 182.1 SECONDS, CPU UTILIZATION IS 100.10% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0444326494 E(1)= 0.0 E(2)= -0.2635681733 E(MP2)= -76.3080008227 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 182.9 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 182.7 SECONDS, CPU UTILIZATION IS 100.08% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.55 TOTAL CPU TIME = 184.4 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 184.3 SECONDS, CPU UTILIZATION IS 100.05% QFF> ENERGY FOR-1DQ ALONG MODE 008 AND 3DQ ALONG MODE 007: 000006 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 184.4 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 184.3 SECONDS, CPU UTILIZATION IS 100.06% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2057219 138 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 185.0 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 185.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.026490921 -76.026490921 0.087408638 0.053640302 2 1 0 -76.042784389 -0.016293468 0.019378884 0.016196116 3 2 0 -76.044592460 -0.001808071 0.006808238 0.004410366 4 3 0 -76.044741169 -0.000148709 0.003874083 0.001591045 5 4 0 -76.044762834 -0.000021665 0.001409318 0.000537805 6 5 0 -76.044764554 -0.000001720 0.000348897 0.000210239 7 6 0 -76.044764842 -0.000000288 0.000324980 0.000057065 8 7 0 -76.044764873 -0.000000031 0.000023480 0.000013783 9 8 0 -76.044764875 -0.000000002 0.000013152 0.000003325 10 9 0 -76.044764875 0.000000000 0.000001939 0.000000811 11 10 0 -76.044764875 0.000000000 0.000000641 0.000000347 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.3 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0447648750 AFTER 11 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.31 TOTAL CPU TIME = 186.3 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 186.2 SECONDS, CPU UTILIZATION IS 100.02% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0447648750 E(1)= 0.0 E(2)= -0.2631677319 E(MP2)= -76.3079326069 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.58 TOTAL CPU TIME = 186.9 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 186.9 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.56 TOTAL CPU TIME = 188.4 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 188.5 SECONDS, CPU UTILIZATION IS 99.96% QFF> ENERGY FOR-1DQ ALONG MODE 008 AND 1DQ ALONG MODE 007: 000005 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 188.4 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 188.5 SECONDS, CPU UTILIZATION IS 99.96% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2080183 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 188.9 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 188.8 SECONDS, CPU UTILIZATION IS 100.07% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.050554388 -76.050554388 0.020271840 0.017499155 2 1 0 -76.052033488 -0.001479100 0.006211443 0.003251054 3 2 0 -76.052119460 -0.000085973 0.001823716 0.000558809 4 3 0 -76.052122159 -0.000002698 0.000545007 0.000208163 5 4 0 -76.052122469 -0.000000310 0.000067332 0.000053702 6 5 0 -76.052122485 -0.000000016 0.000058564 0.000025139 7 6 0 -76.052122488 -0.000000003 0.000017559 0.000003693 8 7 0 -76.052122488 0.000000000 0.000004493 0.000001146 9 8 0 -76.052122488 0.000000000 0.000000594 0.000000221 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0521224880 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.09 TOTAL CPU TIME = 190.0 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 190.1 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0521224880 E(1)= 0.0 E(2)= -0.2634608871 E(MP2)= -76.3155833751 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 190.6 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 190.4 SECONDS, CPU UTILIZATION IS 100.12% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.56 TOTAL CPU TIME = 192.2 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 192.0 SECONDS, CPU UTILIZATION IS 100.09% QFF> ENERGY FOR-3DQ ALONG MODE 008 AND 1DQ ALONG MODE 007: 000004 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 192.2 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 192.0 SECONDS, CPU UTILIZATION IS 100.09% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2091991 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 192.7 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 192.6 SECONDS, CPU UTILIZATION IS 100.04% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.030713239 -76.030713239 0.010791123 0.020556914 2 1 0 -76.032789639 -0.002076399 0.007030635 0.007621097 3 2 0 -76.033050009 -0.000260371 0.002280135 0.001797608 4 3 0 -76.033078757 -0.000028748 0.000801829 0.000601095 5 4 0 -76.033082274 -0.000003517 0.000174555 0.000126575 6 5 0 -76.033082497 -0.000000224 0.000056982 0.000045067 7 6 0 -76.033082518 -0.000000021 0.000015418 0.000009400 8 7 0 -76.033082520 -0.000000001 0.000003725 0.000003398 9 8 0 -76.033082520 0.000000000 0.000001122 0.000000798 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0330825197 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 193.8 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 193.6 SECONDS, CPU UTILIZATION IS 100.11% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0330825197 E(1)= 0.0 E(2)= -0.2685096531 E(MP2)= -76.3015921728 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 194.4 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 194.2 SECONDS, CPU UTILIZATION IS 100.08% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.56 TOTAL CPU TIME = 196.0 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 195.8 SECONDS, CPU UTILIZATION IS 100.06% QFF> ENERGY FOR-1DQ ALONG MODE 008 AND-3DQ ALONG MODE 007: 000003 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 196.0 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 195.8 SECONDS, CPU UTILIZATION IS 100.07% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2101452 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 196.5 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 196.5 SECONDS, CPU UTILIZATION IS 100.02% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.032871003 -76.032871003 0.035375910 0.043428904 2 1 0 -76.038527612 -0.005656609 0.006115033 0.005341757 3 2 0 -76.038749397 -0.000221786 0.003316984 0.001058378 4 3 0 -76.038758809 -0.000009412 0.001259600 0.000260544 5 4 0 -76.038759507 -0.000000698 0.000150125 0.000134999 6 5 0 -76.038759599 -0.000000093 0.000077567 0.000028085 7 6 0 -76.038759608 -0.000000009 0.000013378 0.000008451 8 7 0 -76.038759609 -0.000000001 0.000012478 0.000001830 9 8 0 -76.038759609 0.000000000 0.000006120 0.000000387 10 9 0 -76.038759609 0.000000000 0.000001148 0.000000115 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.2 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0387596091 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.21 TOTAL CPU TIME = 197.7 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 197.8 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0387596091 E(1)= 0.0 E(2)= -0.2685472364 E(MP2)= -76.3073068455 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 198.3 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 198.4 SECONDS, CPU UTILIZATION IS 99.96% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.58 TOTAL CPU TIME = 199.9 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 200.0 SECONDS, CPU UTILIZATION IS 99.95% QFF> ENERGY FOR-1DQ ALONG MODE 008 AND-1DQ ALONG MODE 007: 000002 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 199.9 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 200.0 SECONDS, CPU UTILIZATION IS 99.95% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2092633 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 200.4 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 200.3 SECONDS, CPU UTILIZATION IS 100.06% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.048209669 -76.048209669 0.013161577 0.018536733 2 1 0 -76.050199318 -0.001989649 0.007549660 0.004111421 3 2 0 -76.050355499 -0.000156181 0.001110793 0.001878818 4 3 0 -76.050380918 -0.000025418 0.000589647 0.000476717 5 4 0 -76.050382348 -0.000001430 0.000441231 0.000148200 6 5 0 -76.050382552 -0.000000203 0.000032634 0.000027231 7 6 0 -76.050382558 -0.000000006 0.000021280 0.000008365 8 7 0 -76.050382558 0.000000000 0.000007518 0.000000929 9 8 0 -76.050382558 0.000000000 0.000001712 0.000000256 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0503825579 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.09 TOTAL CPU TIME = 201.5 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 201.6 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0503825579 E(1)= 0.0 E(2)= -0.2652518633 E(MP2)= -76.3156344212 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 202.1 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 201.9 SECONDS, CPU UTILIZATION IS 100.10% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.57 TOTAL CPU TIME = 203.7 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 203.5 SECONDS, CPU UTILIZATION IS 100.08% QFF> ENERGY FOR-3DQ ALONG MODE 008 AND-1DQ ALONG MODE 007: 000001 POINTS LEFT. ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 203.7 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 203.5 SECONDS, CPU UTILIZATION IS 100.09% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2101471 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 204.2 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 204.2 SECONDS, CPU UTILIZATION IS 100.03% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.029266027 -76.029266027 0.010962308 0.021878536 2 1 0 -76.031267665 -0.002001638 0.006641013 0.007261181 3 2 0 -76.031503059 -0.000235394 0.002583838 0.001747559 4 3 0 -76.031532397 -0.000029338 0.000738248 0.000564184 5 4 0 -76.031535693 -0.000003296 0.000195369 0.000131861 6 5 0 -76.031535943 -0.000000250 0.000057460 0.000044059 7 6 0 -76.031535964 -0.000000021 0.000015723 0.000010303 8 7 0 -76.031535965 -0.000000001 0.000004417 0.000004208 9 8 0 -76.031535966 0.000000000 0.000001150 0.000000986 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0315359656 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 205.3 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 205.1 SECONDS, CPU UTILIZATION IS 100.10% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0315359656 E(1)= 0.0 E(2)= -0.2704311034 E(MP2)= -76.3019670690 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 205.9 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 205.8 SECONDS, CPU UTILIZATION IS 100.08% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.57 TOTAL CPU TIME = 207.5 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 207.4 SECONDS, CPU UTILIZATION IS 100.06% QFF> MODE (I,J)=( 9, 8) QFF> TIIJ= 0.15485002D+01 [HARTREE/AMU**(3/2)-BOHR**3] QFF> TJJI= 0.11787720D-01 [HARTREE/AMU**(3/2)-BOHR**3] QFF> UIIIJ= -0.56569206D-01 [HARTREE/AMU**2-BOHR**4] QFF> UJJJI= 0.58591012D-01 [HARTREE/AMU**2-BOHR**4] QFF> UIIJJ= 0.36873365D+01 [HARTREE/AMU**2-BOHR**4] QFF> MODE (I,J)=( 9, 7) QFF> TIIJ= 0.14249928D+00 [HARTREE/AMU**(3/2)-BOHR**3] QFF> TJJI= 0.70996116D-03 [HARTREE/AMU**(3/2)-BOHR**3] QFF> UIIIJ= -0.75150305D-02 [HARTREE/AMU**2-BOHR**4] QFF> UJJJI= 0.85887290D-03 [HARTREE/AMU**2-BOHR**4] QFF> UIIJJ= -0.75335106D+00 [HARTREE/AMU**2-BOHR**4] QFF> MODE (I,J)=( 8, 7) QFF> TIIJ= 0.38531519D-01 [HARTREE/AMU**(3/2)-BOHR**3] QFF> TJJI= -0.11213796D+00 [HARTREE/AMU**(3/2)-BOHR**3] QFF> UIIIJ= 0.19406128D+00 [HARTREE/AMU**2-BOHR**4] QFF> UJJJI= -0.18901554D+00 [HARTREE/AMU**2-BOHR**4] QFF> UIIJJ= -0.61221353D+00 [HARTREE/AMU**2-BOHR**4] STARTING DIAGONAL POTENTIAL ON A GRID OF 12 POINTS FOR 3 NORMAL MODES DONE WITH DIAGONAL POTENTIAL STARTING PAIR COUPLING POTENTIAL ON A SQUARE GRID OF 12 BY 12 POINTS FOR 3 PAIRS OF NORMAL MODES DONE WITH PAIR COUPLING POTENTIAL ......DONE WITH POTENTIALS ON GRIDS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 207.5 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 207.4 SECONDS, CPU UTILIZATION IS 100.07% -------------------------------------------------------------- VIBRATIONAL SELF-CONSISTENT FIELD AND VIBRATIONAL CORRELATIONS -------------------------------------------------------------- SOLVING VSCF FOR VIBRATIONAL GROUND STATE ----------------------- VIBRATIONAL STATE # 0 ----------------------- CONFIGURATION: 000 ITERATION E(SCF) E(MP1) E(TOTAL) 1 4662.67 -72.29 4734.96 2 4616.67 -74.67 4691.34 3 4615.55 -74.73 4690.29 4 4615.53 -74.74 4690.26 VSCF CONVERGED IN 4 ITERATIONS NUMBER OF VIRTUAL STATES IS 91 NUMBER OF SELECTED STATES IS 12 VIBRATIONAL VIRTUAL CI EIGENVALUES # EIGENVALUE DETERMINANT === ========== =========== 1 4690.26 000 2 6331.48 001 3 8454.59 010 4 8752.62 100 VIBRATIONAL VIRTUAL CI EIGENVECTORS 1 2 3 4 0.0214 0.0288 0.0385 0.0399 1 O 1 S 1.000000 0.000000 0.000000 0.000000 2 O 1 S 0.000000 -0.000083 0.002826 -0.999996 3 O 1 S 0.000000 0.009771 -0.999948 -0.002827 4 O 1 S 0.000000 0.999952 0.009772 -0.000055 E(DIAG)= 4743.95 (WITHOUT MODE COUPLING) E(VSCF)= 4690.26 E(VCI )= 4690.26 E(VMP2)= 4673.61 E(DPT2)= 4673.61 SOLVING VSCF FOR 1 QUANTA IN MODE 1 ----------------------- VIBRATIONAL STATE # 1 ----------------------- CONFIGURATION: 100 ITERATION E(SCF) E(MP1) E(TOTAL) 1 8468.11 -451.27 8919.38 2 8038.60 -506.59 8545.19 3 8010.31 -510.53 8520.84 4 8008.38 -510.80 8519.18 5 8008.25 -510.82 8519.07 VSCF CONVERGED IN 5 ITERATIONS NUMBER OF VIRTUAL STATES IS 91 NUMBER OF SELECTED STATES IS 14 VIBRATIONAL VIRTUAL CI EIGENVALUES # EIGENVALUE DETERMINANT === ========== =========== 1 4365.15 000 2 6007.68 001 3 8307.51 010 4 8519.07 100 VIBRATIONAL VIRTUAL CI EIGENVECTORS 1 2 3 4 0.0199 0.0274 0.0379 0.0388 1 O 1 S -0.988361 -0.068552 -0.135805 -0.000232 2 O 1 S -0.000010 -0.000067 0.001813 -0.999998 3 O 1 S -0.135571 -0.008080 0.990733 0.001798 4 O 1 S -0.069014 0.997615 -0.001307 -0.000068 E(DIAG)= 8804.17 (WITHOUT MODE COUPLING) E(VSCF)= 8519.07 E(VCI )= 8519.07 E(VMP2)= 8476.44 E(DPT2)= 8476.45 SOLVING VSCF FOR 1 QUANTA IN MODE 2 ----------------------- VIBRATIONAL STATE # 2 ----------------------- CONFIGURATION: 010 ITERATION E(SCF) E(MP1) E(TOTAL) 1 8383.97 -96.24 8480.21 2 8337.45 -98.00 8435.44 3 8336.82 -98.02 8434.84 4 8336.81 -98.02 8434.83 VSCF CONVERGED IN 4 ITERATIONS NUMBER OF VIRTUAL STATES IS 91 NUMBER OF SELECTED STATES IS 17 VIBRATIONAL VIRTUAL CI EIGENVALUES # EIGENVALUE DETERMINANT === ========== =========== 1 4670.19 000 2 6260.11 001 3 8434.99 010 4 8751.94 100 VIBRATIONAL VIRTUAL CI EIGENVECTORS 1 2 3 4 0.0213 0.0285 0.0384 0.0399 1 O 1 S 0.999857 0.016874 0.000060 0.001009 2 O 1 S 0.001008 0.000015 0.001328 -0.999999 3 O 1 S 0.000084 -0.008621 0.999962 0.001328 4 O 1 S 0.016874 -0.999820 -0.008621 -0.000010 E(DIAG)= 8510.60 (WITHOUT MODE COUPLING) E(VSCF)= 8434.83 E(VCI )= 8434.99 E(VMP2)= 8373.10 E(DPT2)= 8373.11 SOLVING VSCF FOR 1 QUANTA IN MODE 3 ----------------------- VIBRATIONAL STATE # 3 ----------------------- CONFIGURATION: 001 ITERATION E(SCF) E(MP1) E(TOTAL) 1 6193.08 -117.75 6310.82 2 6158.91 -119.78 6278.69 3 6158.03 -119.83 6277.87 4 6158.01 -119.84 6277.84 VSCF CONVERGED IN 4 ITERATIONS NUMBER OF VIRTUAL STATES IS 91 NUMBER OF SELECTED STATES IS 17 VIBRATIONAL VIRTUAL CI EIGENVALUES # EIGENVALUE DETERMINANT === ========== =========== 1 4634.08 000 2 6277.65 001 3 8354.64 010 4 8613.96 100 VIBRATIONAL VIRTUAL CI EIGENVECTORS 1 2 3 4 0.0211 0.0286 0.0381 0.0392 1 O 1 S 0.999684 0.000552 -0.025124 -0.000001 2 O 1 S 0.000096 -0.000080 0.003775 0.999993 3 O 1 S -0.025128 0.009695 -0.999630 0.003777 4 O 1 S -0.000308 0.999953 0.009706 0.000044 E(DIAG)= 6384.07 (WITHOUT MODE COUPLING) E(VSCF)= 6277.84 E(VCI )= 6277.65 E(VMP2)= 6255.46 E(DPT2)= 6255.46 (CUMULATIVE SCALING FACTOR FOR COUPLING POTENTIAL 1.00) RESULTS OF VIBRATIONAL SCF CALCULATION: (FREQUENCIES IN CM-1) MODE HARMONIC DIAGONAL VSCF PT2-VSCF VCI-VSCF DPT2-VSCF 1 3967.60 4060.22 3828.80 3802.83 3828.80 3802.84 2 3843.35 3766.64 3744.57 3699.49 3744.73 3699.50 3 1653.21 1640.12 1587.58 1581.85 1587.38 1581.85 IR INTENSITIES ARE CALCULATED USING DIPOLE MOMENTS MODE FREQUENCY, CM-1 INTENSITY, KM/MOL 1 3802.83 53.48 2 3699.49 4.93 3 1581.85 66.21 ......FINISHED VIBRATIONAL SCF...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 207.5 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 207.4 SECONDS, CPU UTILIZATION IS 100.07% 612260 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Tue Jan 31 16:29:03 2006 DDI: 920 bytes (0.0 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 182.861328 + 24.654296 = 207.515624 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Tue Jan 31 16:29:06 JST 2006 Files used on the master node were: -rw-r--r-- 1 user chem 3398 Jan 31 16:25 /work/user/scr/f1_gms3.F05 -rw-r--r-- 1 user chem 25381692 Jan 31 16:29 /work/user/scr/f1_gms3.F08 -rw-r--r-- 1 user chem 337448 Jan 31 16:29 /work/user/scr/f1_gms3.F09 -rw-r--r-- 1 user chem 802816 Jan 31 16:29 /work/user/scr/f1_gms3.F10 -rw-r--r-- 1 user chem 0 Jan 31 16:25 /work/user/scr/f1_gms3.F16 0.058u 0.056s 3:30.70 0.0% 0+0k 0+0io 5192pf+0w