----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:31:35 EDT 2013 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sdb1 709627400 192666432 480332368 29% /mnt/disk2 GAMESS temporary binary files will be written to /mnt/disk2/nikita/scr GAMESS supplementary output files will be written to /mnt/disk2/nikita/scr Copying input file exam43.inp to your run's scratch directory... cp tests/standard/exam43.inp /mnt/disk2/nikita/scr/exam43.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam43 -ddi 1 1 PaulDirac -scr /mnt/disk2/nikita/scr Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /mnt/disk2/nikita/gamess/gamess.00.x exam43 ****************************************************** * GAMESS VERSION = 1 MAY 2013 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT INTEL VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, WEI LI, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI NANJING UNIVERSITY: SHUHUA LI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Thu Jun 20 13:31:35 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM 43. INPUT CARD>! methane G3(MP2,CCSD(T)) heat of formation INPUT CARD>! 6-31G(d) has 23 AOs and 23 MOs, INPUT CARD>! G3Large has 79 AOs and 74 MOs. INPUT CARD>! INPUT CARD>! SUMMARY OF G3(MP2) CALCULATIONS INPUT CARD>! -------------------------------------------------------- INPUT CARD>! MP2/6-31G(D) = -40.332552 CCSD(T)/6-31G(D)= -40.355850 INPUT CARD>! MP2/G3MP2LARGE = -40.404248 BASIS CONTRIBUT = -.071696 INPUT CARD>! ZPE(HF/6-31G(D)= .042659 ZPE SCALE FACTOR= .892900 INPUT CARD>! HLC = -.036680 FREE ENERGY = .030480 INPUT CARD>! THERMAL ENERGY = .050629 THERMAL ENTHALPY= .051573 INPUT CARD>! -------------------------------------------------------- INPUT CARD>! E(G3(MP2)) @ 0K= -40.421567 E(G3(MP2)) @298K= -40.418715 INPUT CARD>! H(G3(MP2)) = -40.417771 G(G3(MP2)) = -40.438863 INPUT CARD>! -------------------------------------------------------- INPUT CARD>! HEAT OF FORMATION (0K): -16.01 KCAL/MOL INPUT CARD>! HEAT OF FORMATION (298K): -17.83 KCAL/MOL INPUT CARD>! -------------------------------------------------------- INPUT CARD>! The literature, namely JCP 110,4705(1999), says the INPUT CARD>! heat of formation by G3(MP2,QCISD(T)) = -17.8 @ 298 INPUT CARD>! INPUT CARD>! This run substitutes the standard CCSD(T) energy for INPUT CARD>! QCI, as considered by INPUT CARD>! L.A.Curtiss, K.Ragavachari, P.C.Redfern, A.G.Baboul, INPUT CARD>! J.A.Pople Chem.Phys.Lett. 314, 101-107(1999) INPUT CARD>! INPUT CARD>! RUNTYP=G3MP2 performs a sequence of computations, INPUT CARD>! First, using the 6-31G(d) Cartesian GTO basis set: INPUT CARD>! HF geometry optimization (much like runtyp=optimize) INPUT CARD>! HF frequencies and ZPE evaluation (runtyp=hessian) INPUT CARD>! MP2 geometry, with no frozen cores (runtyp=optimize) INPUT CARD>! CCSD(T) energy calculation (runtyp=energy) INPUT CARD>! Then, using the G3Large basis, as spherical harmonics: INPUT CARD>! MP2 energy calculation, with frozen cores INPUT CARD>! All these intermediate energies are then gathered up INPUT CARD>! by the G3(MP2,CCSD(T)) recipe to produce the results. INPUT CARD>! INPUT CARD>! Note that there is no particular input. The two basis INPUT CARD>! sets that are used, and the switch from Cartesian to INPUT CARD>! spherical harmonics is handled internally, so there is INPUT CARD>! no $BASIS group. The bases and atomic thermochemistry INPUT CARD>! are available for H-Ar, except for the noble gases. INPUT CARD>! The reference state must be RHF. INPUT CARD>! Parallel computation is enabled. INPUT CARD>! INPUT CARD>! You can assist the run by giving a converged HF/6-31G(d) INPUT CARD>! geometry in $DATA, although this is not necessary. INPUT CARD>! INPUT CARD> $contrl scftyp=rhf runtyp=g3mp2 $end 2000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPN31 NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- Methane...G3(MP2,CCSD(T)) THE POINT GROUP OF THE MOLECULE IS TD THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 0.0000000000 0.0000000000 0.0000000000 H 1.0 1.2047573869 -1.2047573869 -1.2047573869 H 1.0 -1.2047573869 1.2047573869 -1.2047573869 H 1.0 -1.2047573869 -1.2047573869 1.2047573869 H 1.0 1.2047573869 1.2047573869 1.2047573869 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 H 3 H 4 H 5 H 1 C 0.0000000 1.1042347 * 1.1042347 * 1.1042347 * 1.1042347 * 2 H 1.1042347 * 0.0000000 1.8032077 * 1.8032077 * 1.8032077 * 3 H 1.1042347 * 1.8032077 * 0.0000000 1.8032077 * 1.8032077 * 4 H 1.1042347 * 1.8032077 * 1.8032077 * 0.0000000 1.8032077 * 5 H 1.1042347 * 1.8032077 * 1.8032077 * 1.8032077 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) C 1 S 1 3047.5248800 0.001834737132 1 S 2 457.3695180 0.014037322813 1 S 3 103.9486850 0.068842622264 1 S 4 29.2101553 0.232184443216 1 S 5 9.2866630 0.467941348435 1 S 6 3.1639270 0.362311985337 2 L 7 7.8682723 -0.119332419775 0.068999066591 2 L 8 1.8812885 -0.160854151696 0.316423960957 2 L 9 0.5442493 1.143456437840 0.744308290898 3 L 10 0.1687145 1.000000000000 1.000000000000 4 D 11 0.8000000 1.000000000000 H 11 S 12 18.7311370 0.033494604338 11 S 13 2.8253944 0.234726953484 11 S 14 0.6401217 0.813757326146 12 S 15 0.1612778 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 12 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 23 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 = 5 THE NUCLEAR REPULSION ENERGY IS 13.2621945114 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=G3MP2 EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 2000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 5 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 5000000 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 7000000 WORDS. TIMLIM= 2.00 MINUTES, OR 0.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT DIIS IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 23 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = T AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T -------------------------------- THE POINT GROUP IS TD , ORDER=24 -------------------------------- DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 6 A2 = 0 E = 1 T1 = 0 T2 = 5 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00% ================================================== ---------- G3(MP2) CALCULATIONS ---------- ================================================== -------------------------------------------------- ----- G3(MP2) HF OPTIMIZATION AND HESSIAN -------------------------------------------------- BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPN31 NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS CARTESIAN COORDINATE OPTIMIZATION USING BADGER'S RULE FORCE CONSTANT GUESS PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 50 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = T NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 5 STPT = F STSTEP = 1.000E-02 PROJCT= T BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 0.0000000000 H 1.0 0.6375302000 0.6375302000 0.6375302000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 0.0000000000 H 1.0 0.6375302000 -0.6375302000 -0.6375302000 H 1.0 -0.6375302000 0.6375302000 -0.6375302000 H 1.0 -0.6375302000 -0.6375302000 0.6375302000 H 1.0 0.6375302000 0.6375302000 0.6375302000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 33.33% ------------- 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 7663 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A1 3=T2 4=T2 5=T2 6=T2 7=T2 8=T2 9=A1 10=A1 11=A1 12=A1 13=E 14=E 15=T2 ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 33.33% ---------------------- 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 -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 60.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 13.2621945114 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY MATRIX CONV= 2.00E-05 MEMORY REQUIRED FOR RHF ITERS= 50242 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 SCHWARZ INEQUALITY OVERHEAD: 276 INTEGRALS, T= 0.00 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -40.1078320463 -40.1078320463 0.123961837 0.454738164 6813 0 2 1 0 -40.1895949372 -0.0817628909 0.042851517 0.054098064 6813 0 3 2 0 -40.1934072456 -0.0038123084 0.014981548 0.022413308 6813 0 4 3 0 -40.1940032556 -0.0005960099 0.004409342 0.004419446 6813 0 5 4 0 -40.1940346656 -0.0000314100 0.000326085 0.000219634 6813 0 6 5 0 -40.1940348669 -0.0000002013 0.000044073 0.000021886 6813 0 7 6 0 -40.1940348688 -0.0000000019 0.000004518 0.000002160 6813 0 8 7 0 -40.1940348688 0.0000000000 0.000000073 0.000000136 6813 0 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.0 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -40.1940348688 AFTER 8 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.2149 -0.9362 -0.5409 -0.5409 -0.5409 A1 A1 T2 T2 T2 1 C 1 S 0.995676 -0.193353 0.000000 0.000000 0.000000 2 C 1 S 0.028090 0.357213 0.000000 0.000000 0.000000 3 C 1 X 0.000000 0.000000 0.432215 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 0.432215 0.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.432215 6 C 1 S -0.012922 0.371633 0.000000 0.000000 0.000000 7 C 1 X 0.000000 0.000000 0.231575 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 0.231575 0.000000 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.231575 10 C 1 XX -0.002000 0.010057 0.000000 0.000000 0.000000 11 C 1 YY -0.002000 0.010057 0.000000 0.000000 0.000000 12 C 1 ZZ -0.002000 0.010057 0.000000 0.000000 0.000000 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.036004 14 C 1 XZ 0.000000 0.000000 0.000000 0.036004 0.000000 15 C 1 YZ 0.000000 0.000000 0.036004 0.000000 0.000000 16 H 2 S 0.000041 0.132728 0.167720 -0.167720 -0.167720 17 H 2 S 0.002383 0.038512 0.141359 -0.141359 -0.141359 18 H 3 S 0.000041 0.132728 -0.167720 0.167720 -0.167720 19 H 3 S 0.002383 0.038512 -0.141359 0.141359 -0.141359 20 H 4 S 0.000041 0.132728 -0.167720 -0.167720 0.167720 21 H 4 S 0.002383 0.038512 -0.141359 -0.141359 0.141359 22 H 5 S 0.000041 0.132728 0.167720 0.167720 0.167720 23 H 5 S 0.002383 0.038512 0.141359 0.141359 0.141359 6 7 8 9 10 0.2528 0.3221 0.3221 0.3221 0.7356 A1 T2 T2 T2 T2 1 C 1 S -0.158121 0.000000 0.000000 0.000000 0.000000 2 C 1 S 0.112959 0.000000 0.000000 0.000000 0.000000 3 C 1 X 0.000000 0.000000 0.302703 0.000000 -0.744464 4 C 1 Y 0.000000 0.302703 0.000000 0.000000 0.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.302703 0.000000 6 C 1 S 2.711738 0.000000 0.000000 0.000000 0.000000 7 C 1 X 0.000000 0.000000 1.467147 0.000000 1.345351 8 C 1 Y 0.000000 1.467147 0.000000 0.000000 0.000000 9 C 1 Z 0.000000 0.000000 0.000000 1.467147 0.000000 10 C 1 XX -0.012206 0.000000 0.000000 0.000000 0.000000 11 C 1 YY -0.012206 0.000000 0.000000 0.000000 0.000000 12 C 1 ZZ -0.012206 0.000000 0.000000 0.000000 0.000000 13 C 1 XY 0.000000 0.000000 0.000000 -0.015024 0.000000 14 C 1 XZ 0.000000 -0.015024 0.000000 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 -0.015024 0.000000 -0.106594 16 H 2 S 0.000731 0.046351 -0.046351 0.046351 -0.311029 17 H 2 S -1.020757 1.126533 -1.126533 1.126533 -0.044793 18 H 3 S 0.000731 -0.046351 0.046351 0.046351 0.311029 19 H 3 S -1.020757 -1.126533 1.126533 1.126533 0.044793 20 H 4 S 0.000731 0.046351 0.046351 -0.046351 0.311029 21 H 4 S -1.020757 1.126533 1.126533 -1.126533 0.044793 22 H 5 S 0.000731 -0.046351 -0.046351 -0.046351 -0.311029 23 H 5 S -1.020757 -1.126533 -1.126533 -1.126533 -0.044793 11 12 13 14 15 0.7356 0.7356 1.1662 1.1662 1.1662 T2 T2 T2 T2 T2 1 C 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 1 X 0.000000 0.000000 0.000000 -0.901547 0.000000 4 C 1 Y -0.744464 0.000000 -0.901547 0.000000 0.000000 5 C 1 Z 0.000000 -0.744464 0.000000 0.000000 -0.901547 6 C 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 1 X 0.000000 0.000000 0.000000 1.185172 0.000000 8 C 1 Y 1.345351 0.000000 1.185172 0.000000 0.000000 9 C 1 Z 0.000000 1.345351 0.000000 0.000000 1.185172 10 C 1 XX 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 1 YY 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 1 XY 0.000000 -0.106594 0.000000 0.000000 0.214119 14 C 1 XZ -0.106594 0.000000 0.214119 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 0.214119 0.000000 16 H 2 S 0.311029 0.311029 -0.495716 0.495716 -0.495716 17 H 2 S 0.044793 0.044793 0.907926 -0.907926 0.907926 18 H 3 S -0.311029 0.311029 0.495716 -0.495716 -0.495716 19 H 3 S -0.044793 0.044793 -0.907926 0.907926 0.907926 20 H 4 S 0.311029 -0.311029 -0.495716 -0.495716 0.495716 21 H 4 S 0.044793 -0.044793 0.907926 0.907926 -0.907926 22 H 5 S -0.311029 -0.311029 0.495716 0.495716 0.495716 23 H 5 S -0.044793 -0.044793 -0.907926 -0.907926 -0.907926 16 17 18 19 20 1.2188 1.3076 1.9444 1.9444 2.5620 A1 A1 E E T2 1 C 1 S 0.086482 -0.114810 0.000000 0.000000 0.000000 2 C 1 S -1.029432 -1.903605 0.000000 0.000000 0.000000 3 C 1 X 0.000000 0.000000 0.000000 0.000000 0.149984 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 1 S 1.683191 5.145764 0.000000 0.000000 0.000000 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.410202 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 1 XX -0.049993 -0.135392 -0.500000 0.866025 0.000000 11 C 1 YY -0.049993 -0.135392 -0.500000 -0.866025 0.000000 12 C 1 ZZ -0.049993 -0.135392 1.000000 0.000000 0.000000 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 1.120406 16 H 2 S 0.606395 -0.366993 0.000000 0.000000 -0.473698 17 H 2 S -0.626695 -0.920313 0.000000 0.000000 0.059083 18 H 3 S 0.606395 -0.366993 0.000000 0.000000 0.473698 19 H 3 S -0.626695 -0.920313 0.000000 0.000000 -0.059083 20 H 4 S 0.606395 -0.366993 0.000000 0.000000 0.473698 21 H 4 S -0.626695 -0.920313 0.000000 0.000000 -0.059083 22 H 5 S 0.606395 -0.366993 0.000000 0.000000 -0.473698 23 H 5 S -0.626695 -0.920313 0.000000 0.000000 0.059083 21 22 23 2.5620 2.5620 4.5954 T2 T2 A1 1 C 1 S 0.000000 0.000000 -0.484096 2 C 1 S 0.000000 0.000000 2.974201 3 C 1 X 0.000000 0.000000 0.000000 4 C 1 Y 0.149984 0.000000 0.000000 5 C 1 Z 0.000000 0.149984 0.000000 6 C 1 S 0.000000 0.000000 2.340043 7 C 1 X 0.000000 0.000000 0.000000 8 C 1 Y 0.410202 0.000000 0.000000 9 C 1 Z 0.000000 0.410202 0.000000 10 C 1 XX 0.000000 0.000000 -1.874411 11 C 1 YY 0.000000 0.000000 -1.874411 12 C 1 ZZ 0.000000 0.000000 -1.874411 13 C 1 XY 0.000000 1.120406 0.000000 14 C 1 XZ 1.120406 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 16 H 2 S 0.473698 0.473698 0.122627 17 H 2 S -0.059083 -0.059083 -0.470539 18 H 3 S -0.473698 0.473698 0.122627 19 H 3 S 0.059083 -0.059083 -0.470539 20 H 4 S 0.473698 -0.473698 0.122627 21 H 4 S -0.059083 0.059083 -0.470539 22 H 5 S -0.473698 -0.473698 0.122627 23 H 5 S 0.059083 0.059083 -0.470539 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 50.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -79.3647268098 TWO ELECTRON ENERGY = 25.9084974296 NUCLEAR REPULSION ENERGY = 13.2621945114 ------------------ TOTAL ENERGY = -40.1940348688 ELECTRON-ELECTRON POTENTIAL ENERGY = 25.9084974296 NUCLEUS-ELECTRON POTENTIAL ENERGY = -119.4331833884 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 13.2621945114 ------------------ TOTAL POTENTIAL ENERGY = -80.2624914474 TOTAL KINETIC ENERGY = 40.0684565786 VIRIAL RATIO (V/T) = 2.0031340935 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.998132 1.359604 1.098909 1.098909 1.098909 2 0.000467 0.160099 0.225273 0.225273 0.225273 3 0.000467 0.160099 0.225273 0.225273 0.225273 4 0.000467 0.160099 0.225273 0.225273 0.225273 5 0.000467 0.160099 0.225273 0.225273 0.225273 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99644 1.98208 2 C 1 S 0.62130 0.35186 3 C 1 X 0.68322 0.61852 4 C 1 Y 0.68322 0.61852 5 C 1 Z 0.68322 0.61852 6 C 1 S 0.70093 0.36206 7 C 1 X 0.40192 0.52329 8 C 1 Y 0.40192 0.52329 9 C 1 Z 0.40192 0.52329 10 C 1 XX 0.01302 0.14760 11 C 1 YY 0.01302 0.14760 12 C 1 ZZ 0.01302 0.14760 13 C 1 XY 0.01377 0.01995 14 C 1 XZ 0.01377 0.01995 15 C 1 YZ 0.01377 0.01995 16 H 2 S 0.51585 0.47792 17 H 2 S 0.32053 0.36606 18 H 3 S 0.51585 0.47792 19 H 3 S 0.32053 0.36606 20 H 4 S 0.51585 0.47792 21 H 4 S 0.32053 0.36606 22 H 5 S 0.51585 0.47792 23 H 5 S 0.32053 0.36606 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.1131602 2 0.3853255 0.5276349 3 0.3853255 -0.0255253 0.5276349 4 0.3853255 -0.0255253 -0.0255253 0.5276349 5 0.3853255 -0.0255253 -0.0255253 -0.0255253 0.5276349 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.654462 -0.654462 6.624074 -0.624074 2 H 0.836384 0.163616 0.843981 0.156019 3 H 0.836384 0.163616 0.843981 0.156019 4 H 0.836384 0.163616 0.843981 0.156019 5 H 0.836384 0.163616 0.843981 0.156019 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.104 0.961 1 3 1.104 0.961 1 4 1.104 0.961 1 5 1.104 0.961 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.843 3.843 0.000 2 H 0.935 0.935 0.000 3 H 0.935 0.935 0.000 4 H 0.935 0.935 0.000 5 H 0.935 0.935 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 46.15% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 46.15% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 74081 WORDS. USING 1049601 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS. THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 366 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 50.00% NSERCH= 0 ENERGY= -40.1940349 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000000 0.0000000 0.0000000 2 H 1.0 0.0082896 -0.0082896 -0.0082896 3 H 1.0 -0.0082896 0.0082896 -0.0082896 4 H 1.0 -0.0082896 -0.0082896 0.0082896 5 H 1.0 0.0082896 0.0082896 0.0082896 MAXIMUM GRADIENT = 0.0082896 RMS GRADIENT = 0.0074145 NSERCH: 0 E= -40.1940348688 GRAD. MAX= 0.0082896 R.M.S.= 0.0074145 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.060353 RADIUS OF STEP TAKEN= 0.06035 CURRENT TRUST RADIUS= 0.30000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 0.0000000000 H 1.0 0.6283105896 0.6283105896 0.6283105896 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 0.0000000000 H 1.0 0.6283105896 -0.6283105896 -0.6283105896 H 1.0 -0.6283105896 0.6283105896 -0.6283105896 H 1.0 -0.6283105896 -0.6283105896 0.6283105896 H 1.0 0.6283105896 0.6283105896 0.6283105896 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 H 3 H 4 H 5 H 1 C 0.0000000 1.0882659 * 1.0882659 * 1.0882659 * 1.0882659 * 2 H 1.0882659 * 0.0000000 1.7771307 * 1.7771307 * 1.7771307 * 3 H 1.0882659 * 1.7771307 * 0.0000000 1.7771307 * 1.7771307 * 4 H 1.0882659 * 1.7771307 * 1.7771307 * 0.0000000 1.7771307 * 5 H 1.0882659 * 1.7771307 * 1.7771307 * 1.7771307 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 50.00% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 46.67% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-04 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -40.1949445263 -40.1949445263 0.007698491 0.009389947 6813 0 2 1 0 -40.1950937407 -0.0001492145 0.002271624 0.002865585 6813 0 3 2 0 -40.1951128487 -0.0000191080 0.000442905 0.000621750 6813 0 4 3 0 -40.1951132734 -0.0000004248 0.000045542 0.000037004 6813 0 5 4 0 -40.1951132786 -0.0000000052 0.000007745 0.000004280 6813 0 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.0 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -40.1951132786 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 47.37% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 45.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 50.00% NSERCH= 1 ENERGY= -40.1951133 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000000 0.0000000 0.0000000 2 H 1.0 0.0019362 -0.0019362 -0.0019362 3 H 1.0 -0.0019362 0.0019362 -0.0019362 4 H 1.0 -0.0019362 -0.0019362 0.0019362 5 H 1.0 0.0019362 0.0019362 0.0019362 MAXIMUM GRADIENT = 0.0019362 RMS GRADIENT = 0.0017318 NSERCH: 1 E= -40.1951132786 GRAD. MAX= 0.0019362 R.M.S.= 0.0017318 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0010784098 PREDICTED ENERGY CHANGE WAS -0.0008665575 RATIO= 1.244 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.018393 RADIUS OF STEP TAKEN= 0.01839 CURRENT TRUST RADIUS= 0.08535 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 0.0000000000 H 1.0 0.6255008957 0.6255008957 0.6255008957 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 0.0000000000 H 1.0 0.6255008957 -0.6255008957 -0.6255008957 H 1.0 -0.6255008957 0.6255008957 -0.6255008957 H 1.0 -0.6255008957 -0.6255008957 0.6255008957 H 1.0 0.6255008957 0.6255008957 0.6255008957 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 H 3 H 4 H 5 H 1 C 0.0000000 1.0833993 * 1.0833993 * 1.0833993 * 1.0833993 * 2 H 1.0833993 * 0.0000000 1.7691837 * 1.7691837 * 1.7691837 * 3 H 1.0833993 * 1.7691837 * 0.0000000 1.7691837 * 1.7691837 * 4 H 1.0833993 * 1.7691837 * 1.7691837 * 0.0000000 1.7691837 * 5 H 1.0833993 * 1.7691837 * 1.7691837 * 1.7691837 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 47.62% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 47.62% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -40.1951556980 -40.1951556980 0.002384827 0.002897582 6813 0 2 1 0 -40.1951698922 -0.0000141943 0.000696040 0.000879764 6813 0 3 2 0 -40.1951716931 -0.0000018009 0.000139305 0.000191938 6813 0 4 3 0 -40.1951717326 -0.0000000395 0.000014045 0.000011375 6813 0 5 4 0 -40.1951717331 -0.0000000005 0.000002361 0.000001329 6813 0 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.0 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -40.1951717331 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 48.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 46.15% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 50.00% NSERCH= 2 ENERGY= -40.1951717 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000000 0.0000000 0.0000000 2 H 1.0 -0.0001101 0.0001101 0.0001101 3 H 1.0 0.0001101 -0.0001101 0.0001101 4 H 1.0 0.0001101 0.0001101 -0.0001101 5 H 1.0 -0.0001101 -0.0001101 -0.0001101 MAXIMUM GRADIENT = 0.0001101 RMS GRADIENT = 0.0000985 NSERCH: 2 E= -40.1951717331 GRAD. MAX= 0.0001101 R.M.S.= 0.0000985 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000584545 PREDICTED ENERGY CHANGE WAS -0.0000616826 RATIO= 0.948 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.000990 RADIUS OF STEP TAKEN= 0.00099 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 0.0000000000 H 1.0 0.6256521039 0.6256521039 0.6256521039 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 0.0000000000 H 1.0 0.6256521039 -0.6256521039 -0.6256521039 H 1.0 -0.6256521039 0.6256521039 -0.6256521039 H 1.0 -0.6256521039 -0.6256521039 0.6256521039 H 1.0 0.6256521039 0.6256521039 0.6256521039 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 H 3 H 4 H 5 H 1 C 0.0000000 1.0836612 * 1.0836612 * 1.0836612 * 1.0836612 * 2 H 1.0836612 * 0.0000000 1.7696114 * 1.7696114 * 1.7696114 * 3 H 1.0836612 * 1.7696114 * 0.0000000 1.7696114 * 1.7696114 * 4 H 1.0836612 * 1.7696114 * 1.7696114 * 0.0000000 1.7696114 * 5 H 1.0836612 * 1.7696114 * 1.7696114 * 1.7696114 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 48.15% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 48.15% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -40.1951718729 -40.1951718729 0.000128811 0.000156415 6813 0 2 1 0 -40.1951719142 -0.0000000413 0.000037517 0.000047391 6813 0 3 2 0 -40.1951719195 -0.0000000052 0.000007579 0.000010356 6813 0 4 3 0 -40.1951719196 -0.0000000001 0.000000750 0.000000607 6813 0 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.0 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -40.1951719196 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 50.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 48.39% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 50.00% NSERCH= 3 ENERGY= -40.1951719 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000000 0.0000000 0.0000000 2 H 1.0 0.0000013 -0.0000013 -0.0000013 3 H 1.0 -0.0000013 0.0000013 -0.0000013 4 H 1.0 -0.0000013 -0.0000013 0.0000013 5 H 1.0 0.0000013 0.0000013 0.0000013 MAXIMUM GRADIENT = 0.0000013 RMS GRADIENT = 0.0000012 NSERCH: 3 E= -40.1951719196 GRAD. MAX= 0.0000013 R.M.S.= 0.0000012 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 0.0000000000 H 1.0 0.6256521039 0.6256521039 0.6256521039 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 0.0000000000 H 1.0 0.6256521039 -0.6256521039 -0.6256521039 H 1.0 -0.6256521039 0.6256521039 -0.6256521039 H 1.0 -0.6256521039 -0.6256521039 0.6256521039 H 1.0 0.6256521039 0.6256521039 0.6256521039 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 H 3 H 4 H 5 H 1 C 0.0000000 1.0836612 * 1.0836612 * 1.0836612 * 1.0836612 * 2 H 1.0836612 * 0.0000000 1.7696114 * 1.7696114 * 1.7696114 * 3 H 1.0836612 * 1.7696114 * 0.0000000 1.7696114 * 1.7696114 * 4 H 1.0836612 * 1.7696114 * 1.7696114 * 0.0000000 1.7696114 * 5 H 1.0836612 * 1.7696114 * 1.7696114 * 1.7696114 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 13.5139792019 ELECTRONIC ENERGY = -53.7091511214 TOTAL ENERGY = -40.1951719196 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.2050 -0.9446 -0.5462 -0.5462 -0.5462 A1 A1 T2 T2 T2 1 C 1 S 0.995621 -0.194146 0.000000 0.000000 0.000000 2 C 1 S 0.028507 0.358886 0.000000 0.000000 0.000000 3 C 1 X 0.000000 0.000000 -0.436130 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 -0.436130 0.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 -0.436130 6 C 1 S -0.013353 0.362604 0.000000 0.000000 0.000000 7 C 1 X 0.000000 0.000000 -0.228743 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 -0.228743 0.000000 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 -0.228743 10 C 1 XX -0.002076 0.010180 0.000000 0.000000 0.000000 11 C 1 YY -0.002076 0.010180 0.000000 0.000000 0.000000 12 C 1 ZZ -0.002076 0.010180 0.000000 0.000000 0.000000 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 -0.035977 14 C 1 XZ 0.000000 0.000000 0.000000 -0.035977 0.000000 15 C 1 YZ 0.000000 0.000000 -0.035977 0.000000 0.000000 16 H 2 S 0.000043 0.134641 -0.168655 0.168655 0.168655 17 H 2 S 0.002479 0.037690 -0.139006 0.139006 0.139006 18 H 3 S 0.000043 0.134641 0.168655 -0.168655 0.168655 19 H 3 S 0.002479 0.037690 0.139006 -0.139006 0.139006 20 H 4 S 0.000043 0.134641 0.168655 0.168655 -0.168655 21 H 4 S 0.002479 0.037690 0.139006 0.139006 -0.139006 22 H 5 S 0.000043 0.134641 -0.168655 -0.168655 -0.168655 23 H 5 S 0.002479 0.037690 -0.139006 -0.139006 -0.139006 6 7 8 9 10 0.2571 0.3278 0.3278 0.3278 0.7282 A1 T2 T2 T2 T2 1 C 1 S -0.157030 0.000000 0.000000 0.000000 0.000000 2 C 1 S 0.104586 0.000000 0.000000 0.000000 0.000000 3 C 1 X 0.000000 0.000000 -0.297005 0.000000 -0.729100 4 C 1 Y 0.000000 -0.297005 0.000000 0.000000 0.000000 5 C 1 Z 0.000000 0.000000 0.000000 -0.297005 0.000000 6 C 1 S 2.823752 0.000000 0.000000 0.000000 0.000000 7 C 1 X 0.000000 0.000000 -1.505404 0.000000 1.354892 8 C 1 Y 0.000000 -1.505404 0.000000 0.000000 0.000000 9 C 1 Z 0.000000 0.000000 0.000000 -1.505404 0.000000 10 C 1 XX -0.012689 0.000000 0.000000 0.000000 0.000000 11 C 1 YY -0.012689 0.000000 0.000000 0.000000 0.000000 12 C 1 ZZ -0.012689 0.000000 0.000000 0.000000 0.000000 13 C 1 XY 0.000000 0.000000 0.000000 0.015127 0.000000 14 C 1 XZ 0.000000 0.015127 0.000000 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.015127 0.000000 -0.102312 16 H 2 S 0.005262 -0.044102 0.044102 -0.044102 -0.311241 17 H 2 S -1.050268 -1.167776 1.167776 -1.167776 -0.052800 18 H 3 S 0.005262 0.044102 -0.044102 -0.044102 0.311241 19 H 3 S -1.050268 1.167776 -1.167776 -1.167776 0.052800 20 H 4 S 0.005262 -0.044102 -0.044102 0.044102 0.311241 21 H 4 S -1.050268 -1.167776 -1.167776 1.167776 0.052800 22 H 5 S 0.005262 0.044102 0.044102 0.044102 -0.311241 23 H 5 S -1.050268 1.167776 1.167776 1.167776 -0.052800 11 12 13 14 15 0.7282 0.7282 1.1844 1.1844 1.1844 T2 T2 T2 T2 T2 1 C 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 1 X 0.000000 0.000000 0.000000 -0.918439 0.000000 4 C 1 Y -0.729100 0.000000 -0.918439 0.000000 0.000000 5 C 1 Z 0.000000 -0.729100 0.000000 0.000000 -0.918439 6 C 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 1 X 0.000000 0.000000 0.000000 1.204603 0.000000 8 C 1 Y 1.354892 0.000000 1.204603 0.000000 0.000000 9 C 1 Z 0.000000 1.354892 0.000000 0.000000 1.204603 10 C 1 XX 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 1 YY 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 1 XY 0.000000 -0.102312 0.000000 0.000000 0.219936 14 C 1 XZ -0.102312 0.000000 0.219936 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 0.219936 0.000000 16 H 2 S 0.311241 0.311241 -0.493767 0.493767 -0.493767 17 H 2 S 0.052800 0.052800 0.918933 -0.918933 0.918933 18 H 3 S -0.311241 0.311241 0.493767 -0.493767 -0.493767 19 H 3 S -0.052800 0.052800 -0.918933 0.918933 0.918933 20 H 4 S 0.311241 -0.311241 -0.493767 -0.493767 0.493767 21 H 4 S 0.052800 -0.052800 0.918933 0.918933 -0.918933 22 H 5 S -0.311241 -0.311241 0.493767 0.493767 0.493767 23 H 5 S -0.052800 -0.052800 -0.918933 -0.918933 -0.918933 ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -79.8421720191 TWO ELECTRON ENERGY = 26.1330208977 NUCLEAR REPULSION ENERGY = 13.5139792019 ------------------ TOTAL ENERGY = -40.1951719196 ELECTRON-ELECTRON POTENTIAL ENERGY = 26.1330208977 NUCLEUS-ELECTRON POTENTIAL ENERGY = -120.0249324625 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 13.5139792019 ------------------ TOTAL POTENTIAL ENERGY = -80.3779323630 TOTAL KINETIC ENERGY = 40.1827604434 VIRIAL RATIO (V/T) = 2.0003088756 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.998006 1.347505 1.104992 1.104992 1.104992 2 0.000498 0.163124 0.223752 0.223752 0.223752 3 0.000498 0.163124 0.223752 0.223752 0.223752 4 0.000498 0.163124 0.223752 0.223752 0.223752 5 0.000498 0.163124 0.223752 0.223752 0.223752 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99642 1.98240 2 C 1 S 0.62670 0.35232 3 C 1 X 0.69539 0.62963 4 C 1 Y 0.69539 0.62963 5 C 1 Z 0.69539 0.62963 6 C 1 S 0.68273 0.35297 7 C 1 X 0.39559 0.51793 8 C 1 Y 0.39559 0.51793 9 C 1 Z 0.39559 0.51793 10 C 1 XX 0.01322 0.14764 11 C 1 YY 0.01322 0.14764 12 C 1 ZZ 0.01322 0.14764 13 C 1 XY 0.01401 0.02052 14 C 1 XZ 0.01401 0.02052 15 C 1 YZ 0.01401 0.02052 16 H 2 S 0.52355 0.48353 17 H 2 S 0.31133 0.35776 18 H 3 S 0.52355 0.48353 19 H 3 S 0.31133 0.35776 20 H 4 S 0.52355 0.48353 21 H 4 S 0.31133 0.35776 22 H 5 S 0.52355 0.48353 23 H 5 S 0.31133 0.35776 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.1051846 2 0.3888259 0.5242731 3 0.3888259 -0.0260736 0.5242731 4 0.3888259 -0.0260736 -0.0260736 0.5242731 5 0.3888259 -0.0260736 -0.0260736 -0.0260736 0.5242731 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.660488 -0.660488 6.634829 -0.634829 2 H 0.834878 0.165122 0.841293 0.158707 3 H 0.834878 0.165122 0.841293 0.158707 4 H 0.834878 0.165122 0.841293 0.158707 5 H 0.834878 0.165122 0.841293 0.158707 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.084 0.962 1 3 1.084 0.962 1 4 1.084 0.962 1 5 1.084 0.962 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.848 3.848 0.000 2 H 0.934 0.934 0.000 3 H 0.934 0.934 0.000 4 H 0.934 0.934 0.000 5 H 0.934 0.934 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 50.00% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -40.1951719196 0.000000000E+00 0.000000000E+00 0.000000000E+00 1.341896801E-06-1.341896801E-06 -1.341896801E-06-1.341896801E-06 1.341896801E-06-1.341896801E-06-1.341896801E-06 -1.341896801E-06 1.341896801E-06 1.341896801E-06 1.341896801E-06 1.341896801E-06 5.643854273E-16 1.693156282E-15-1.128770855E-15 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 48.48% ********************************************************* THE HESSIAN WILL NOW BE COMPUTED AT THE STATIONARY POINT. ********************************************************* --------------------------------- HESSIAN MATRIX CONTROL PARAMETERS --------------------------------- METHOD=ANALYTIC NVIB = 2 VIBSIZ= 0.01000 RDHESS= F PURIFY= F PRTIFC= F VIBANL= F DECOMP= F PROJCT= F SCLFAC= 1.00000 PRTSCN= F NPRT = 0 PULCOR= F NPUN = 0 REDOVB= T ------------------------------ CPHF RESPONSE SOLUTION OPTIONS ------------------------------ POLAR = F NWORD = 0 CPHF =AO --------------------------------------------- 1ST AND 2ND INTEGRAL DERIVATIVE CONTRIBUTIONS --------------------------------------------- ...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 48.57% ---------------------------------------------- TWO ELECTRON INTEGRAL DERIVATIVE CONTRIBUTIONS ---------------------------------------------- 14004 WORDS REQUIRED, 2000000 WORDS AVAILABLE THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS 366 STEP CPU TIME = 0.06 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 56.10% ...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 54.76% ------------------------------------------- COUPLED-PERTURBED CLOSED SHELL HARTREE-FOCK ------------------------------------------- THE CPHF HAS 90 INDEPENDENT ORBITAL ROTATIONS. SOLVING FOR 6 NUCLEAR RESPONSES AND 0 ELECTRIC FIELD RESPONSES -FA- WILL USE 3129 WORDS, -TA- WILL USE 9797 WORDS, -FCK- WILL USE 87720 WORDS, -WXY- AND -YA- WILL USE 55156 WORDS, THERE ARE 2000000 WORDS OF REPLICATED MEMORY AVAILABLE. TIME FOR -FA- = 0.000 TIME FOR -TA- = 0.000 TIME FOR -FCK- = 0.020 PRECONDITIONED CONJUGATE GRADIENT SOLVER CONV. TOLERANCE=5.00E-05 MAXIMUM RESPONSES NONZERO BLOCKS ITER RESPONSE ERROR IMPROVED AO INTEGRALS SKIPPED 1 2.88561E-01 6 31404 0 2 1.11321E-01 6 31404 0 3 1.29031E-02 6 31404 0 4 1.69969E-03 6 31404 0 5 2.16788E-04 6 31404 0 6 2.48249E-05 6 31404 0 THE CPHF HAS CONVERGED AFTER 6 ITERATIONS. IT REQUIRED 36 FOCK-LIKE BUILDS TO FIND THE 6 SYMMETRY UNIQUE RESPONSES. TIME FOR -YA- = 0.100 ...... DONE WITH CPHF CONTRIBUTIONS ...... STEP CPU TIME = 0.12 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 63.64% --------------- ENERGY GRADIENT --------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.000000000 0.000000000 0.000000000 2 H 0.000001345 -0.000001345 -0.000001345 3 H -0.000001345 0.000001345 -0.000001345 4 H -0.000001345 -0.000001345 0.000001345 5 H 0.000001345 0.000001345 0.000001345 ------------------------------- CARTESIAN FORCE CONSTANT MATRIX ------------------------------- 1 2 C H X Y Z X Y Z 1 C X 0.622267 0.000000 0.000000-0.155567 0.097994 0.097994 Y 0.000000 0.622267 0.000000 0.097994-0.155567-0.097994 Z 0.000000 0.000000 0.622267 0.097994-0.097994-0.155567 2 H X-0.155567 0.097994 0.097994 0.162904-0.108820-0.108820 Y 0.097994-0.155567-0.097994-0.108820 0.162904 0.108820 Z 0.097994-0.097994-0.155567-0.108820 0.108820 0.162904 3 H X-0.155567 0.097994-0.097994-0.012024 0.010827-0.013272 Y 0.097994-0.155567 0.097994 0.010827-0.012024 0.013272 Z-0.097994 0.097994-0.155567 0.013272-0.013272 0.016711 4 H X-0.155567-0.097994 0.097994-0.012024-0.013272 0.010827 Y-0.097994-0.155567 0.097994 0.013272 0.016711-0.013272 Z 0.097994 0.097994-0.155567 0.010827 0.013272-0.012024 5 H X-0.155567-0.097994-0.097994 0.016711 0.013272 0.013272 Y-0.097994-0.155567-0.097994-0.013272-0.012024-0.010827 Z-0.097994-0.097994-0.155567-0.013272-0.010827-0.012024 3 4 H H X Y Z X Y Z 3 H X 0.162904-0.108820 0.108820 0.016711-0.013272 0.013272 Y-0.108820 0.162904-0.108820 0.013272-0.012024 0.010827 Z 0.108820-0.108820 0.162904-0.013272 0.010827-0.012024 4 H X 0.016711 0.013272-0.013272 0.162904 0.108820-0.108820 Y-0.013272-0.012024 0.010827 0.108820 0.162904-0.108820 Z 0.013272 0.010827-0.012024-0.108820-0.108820 0.162904 5 H X-0.012024-0.013272-0.010827-0.012024-0.010827-0.013272 Y 0.013272 0.016711 0.013272-0.010827-0.012024-0.013272 Z-0.010827-0.013272-0.012024 0.013272 0.013272 0.016711 5 H X Y Z 5 H X 0.162904 0.108820 0.108820 Y 0.108820 0.162904 0.108820 Z 0.108820 0.108820 0.162904 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z C D/DX 0.350347271 0.000000000 0.000000000 D/DY 0.000000000 0.350347271 0.000000000 D/DZ 0.000000000 0.000000000 0.350347271 H D/DX -0.087588886 0.379788735 0.379788735 D/DY 0.379788735 -0.087588886 -0.379788735 D/DZ 0.379788735 -0.379788735 -0.087588886 H D/DX -0.087588886 0.379788735 -0.379788735 D/DY 0.379788735 -0.087588886 0.379788735 D/DZ -0.379788735 0.379788735 -0.087588886 H D/DX -0.087588886 -0.379788735 0.379788735 D/DY -0.379788735 -0.087588886 0.379788735 D/DZ 0.379788735 0.379788735 -0.087588886 H D/DX -0.087588886 -0.379788735 -0.379788735 D/DY -0.379788735 -0.087588886 -0.379788735 D/DZ -0.379788735 -0.379788735 -0.087588886 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ATOMIC WEIGHTS (AMU) 1 C 12.00000 2 H 1.00782 3 H 1.00782 4 H 1.00782 5 H 1.00782 MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. ANALYZING SYMMETRY OF NORMAL MODES... WATCH OUT!! THE COUNTING OF DEGENERATE MODES COUNTS INDIVIDUAL MODES, E.G. 2*E MEANS ONE (1) SET OF DEGENERATE E MODES --- SYMMETRY FOR NORMAL MODES --- INCLUDING TRANSLATION AND ROTATION 1*A1 0*A2 2*E 3*T1 9*T2 EXCLUDING TRANSLATION AND ROTATION (SAYVETZ < 0.01) 1*A1 0*A2 2*E 0*T1 6*T2 FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2, REDUCED MASSES IN AMU. 1 2 3 4 5 FREQUENCY: 0.00 0.00 0.00 6.69 6.69 SYMMETRY: T2 T2 T2 T1 T1 REDUCED MASS: 3.20626 3.20626 3.20626 1.00782 1.00782 IR INTENSITY: 0.00000 0.00000 0.00000 0.00000 0.00000 1 C X 0.18362408 0.05646086 0.15960055 0.00000000 0.00000000 Y -0.12133218 -0.12031243 0.18215760 0.00000000 0.00000000 Z -0.11806214 0.21145935 0.06102657 0.00000000 0.00000000 2 H X 0.18362426 0.05646081 0.15960042 0.02127546 0.47467212 Y -0.12133239 -0.12031235 0.18215756 -0.38117216 0.30719987 Z -0.11806235 0.21145927 0.06102659 0.40244762 0.16747225 3 H X 0.18362411 0.05646109 0.15960050 0.43036064 0.05746700 Y -0.12133224 -0.12031262 0.18215748 0.02791302 -0.11000525 Z -0.11806195 0.21145950 0.06102656 -0.40244762 -0.16747225 4 H X 0.18362410 0.05646065 0.15960065 -0.43036064 -0.05746700 Y -0.12133200 -0.12031255 0.18215768 0.38117216 -0.30719987 Z -0.11806219 0.21145942 0.06102635 -0.04918848 -0.36466687 5 H X 0.18362395 0.05646093 0.15960073 -0.02127546 -0.47467212 Y -0.12133215 -0.12031227 0.18215776 -0.02791302 0.11000525 Z -0.11806211 0.21145934 0.06102680 0.04918848 0.36466687 TRANS. SAYVETZ X 2.94373282 0.90514106 2.55860445 0.00000000 0.00000000 Y -1.94511261 -1.92876477 2.92022318 0.00000000 0.00000000 Z -1.89268962 3.38996845 0.97833526 0.00000000 0.00000000 TOTAL 4.00391059 4.00391059 4.00391059 0.00000000 0.00000000 ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 -1.68372157 0.93987897 Y 0.00000000 0.00000000 0.00000000 -2.15261080 -2.53630833 Z 0.00000000 0.00000000 0.00000000 -1.94980244 1.98850414 TOTAL 0.00000000 0.00000000 0.00000000 3.35713884 3.35713884 6 7 8 9 10 FREQUENCY: 6.69 1487.95 1487.95 1487.95 1702.60 SYMMETRY: T1 T2 T2 T2 E REDUCED MASS: 1.00782 1.17814 1.17814 1.17814 1.00782 IR INTENSITY: 0.00000 0.24324 0.24324 0.24324 0.00000 1 C X 0.00000000 -0.02016148 -0.10945645 -0.02764829 0.00000000 Y 0.00000000 0.06557808 0.01150673 -0.09337418 0.00000000 Z 0.00000000 -0.09189482 0.03222589 -0.06056782 0.00000000 2 H X -0.14930730 0.10933314 0.24386389 0.37079248 0.36183139 Y 0.09162401 -0.32963714 0.23126443 0.21625568 0.02017366 Z -0.24093131 0.43422244 0.13076121 0.05712067 0.34165773 3 H X 0.24402090 -0.23509369 0.36464831 0.14378094 -0.36183139 Y 0.48495221 0.01478970 0.11048000 0.44326722 -0.02017366 Z 0.24093131 0.11286587 -0.32261544 0.30346494 0.34165773 4 H X -0.24402090 0.35512340 0.28699174 0.02082090 -0.36183139 Y -0.09162401 -0.06077662 -0.29976879 0.33963991 0.02017366 Z -0.33564491 0.18843219 0.08763336 0.40709225 -0.34165773 5 H X 0.14930730 0.01069656 0.40777616 -0.20619064 0.36183139 Y -0.48495221 -0.40520346 -0.17898437 0.11262837 -0.02017366 Z 0.33564491 0.35865612 -0.27948759 -0.04650664 -0.34165773 TRANS. SAYVETZ X 0.00000000 0.00000017 0.00000091 0.00000023 0.00000000 Y 0.00000000 -0.00000055 -0.00000010 0.00000078 0.00000000 Z 0.00000000 0.00000077 -0.00000027 0.00000051 0.00000000 TOTAL 0.00000000 0.00000096 0.00000096 0.00000096 0.00000000 ROT. SAYVETZ X 2.74810669 0.00000000 0.00000000 0.00000000 0.00000000 Y -0.45142876 0.00000000 0.00000000 0.00000000 0.00000000 Z -1.87470074 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 3.35713884 0.00000000 0.00000000 0.00000000 0.00000000 11 12 13 14 15 FREQUENCY: 1702.60 3197.20 3301.71 3301.71 3301.71 SYMMETRY: E A1 T2 T2 T2 REDUCED MASS: 1.00782 1.00782 1.10239 1.10239 1.10239 IR INTENSITY: 0.00000 0.00000 0.94239 0.94239 0.94239 1 C X 0.00000000 0.00000000 -0.03062964 -0.03533338 -0.07494741 Y 0.00000000 0.00000000 -0.02856357 -0.07050379 0.04491187 Z 0.00000000 0.00000000 0.07777972 -0.03980586 -0.01302099 2 H X -0.18560892 0.28755228 0.24661478 -0.24321408 0.32381717 Y -0.40615964 -0.28755228 -0.25736416 0.22399424 -0.32927157 Z 0.22055072 -0.28755228 -0.23805241 0.22956893 -0.33979207 3 H X 0.18560892 -0.28755228 -0.24468876 0.00822366 0.40606561 Y 0.40615964 0.28755228 0.23393938 -0.02744350 -0.41152001 Z 0.22055072 -0.28755228 -0.22500182 0.00741146 0.41731133 4 H X 0.18560892 -0.28755228 0.42703945 0.20213027 0.04012674 Y -0.40615964 -0.28755228 0.42741465 0.19574339 0.06189297 Z -0.22055072 0.28755228 -0.41847708 -0.21577542 -0.05610164 5 H X -0.18560892 0.28755228 -0.06426409 0.45356801 0.12237518 Y 0.40615964 0.28755228 -0.06388889 0.44718113 0.14414141 Z -0.22055072 0.28755228 -0.04457714 0.45275582 0.13362091 TRANS. SAYVETZ X 0.00000000 0.00000000 -0.00000056 -0.00000064 -0.00000137 Y 0.00000000 0.00000000 -0.00000052 -0.00000129 0.00000082 Z 0.00000000 0.00000000 0.00000142 -0.00000073 -0.00000024 TOTAL 0.00000000 0.00000000 0.00000161 0.00000161 0.00000161 ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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) MODE FREQ(CM**-1) SYMMETRY RED. MASS IR INTENS. 1 0.002 T2 3.206260 0.000000 2 0.002 T2 3.206260 0.000000 3 0.002 T2 3.206260 0.000000 4 6.690 T1 1.007825 0.000000 5 6.690 T1 1.007825 0.000000 6 6.690 T1 1.007825 0.000000 7 1487.951 T2 1.178143 0.243244 8 1487.951 T2 1.178143 0.243244 9 1487.951 T2 1.178143 0.243244 10 1702.599 E 1.007825 0.000000 11 1702.599 E 1.007825 0.000000 12 3197.199 A1 1.007825 0.000000 13 3301.712 T2 1.102388 0.942390 14 3301.712 T2 1.102388 0.942390 15 3301.712 T2 1.102388 0.942390 ------------------------------- 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) 11.27038 11.27038 11.27038 THE ROTATIONAL SYMMETRY NUMBER IS 12.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 159.98467 159.98467 159.98467 THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.047776 HARTREE/MOLECULE 10485.693878 CM**-1/MOLECULE 29.980133 KCAL/MOL 125.436878 KJ/MOL Q LN Q ELEC. 1.00000E+00 0.000000 TRANS. 2.52294E+06 14.740935 ROT. 3.56918E+01 3.574920 VIB. 1.00283E+00 0.002826 TOT. 9.03030E+07 18.318681 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 -36.542 12.472 20.786 143.348 ROT. 3.718 3.718 -8.862 12.472 12.472 42.195 VIB. 125.489 125.489 125.430 1.285 1.285 0.197 TOTAL 132.925 135.404 80.026 26.228 34.543 185.740 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 51.719 J/MOL 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 -8.734 2.981 4.968 34.261 ROT. 0.889 0.889 -2.118 2.981 2.981 10.085 VIB. 29.992 29.992 29.978 0.307 0.307 0.047 TOTAL 31.770 32.362 19.127 6.269 8.256 44.393 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 12.361 CAL/MOL ......END OF NORMAL COORDINATE ANALYSIS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 65.45% STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 65.45% -------------------------------------------------- ----- G3(MP2) MP2 OPTIMIZATION -------------------------------------------------- ----------------------- MP2 CONTROL INFORMATION ----------------------- NACORE = 0 NBCORE = 0 LMOMP2 = F AOINTS = DUP METHOD = 2 NWORD = 0 MP2PRP = F OSPT = NONE CUTOFF = 1.00E-09 CPHFBS = BASISMO CODE = IMS NUMBER OF CORE -A- ORBITALS = 0 NUMBER OF CORE -B- ORBITALS = 0 NUMBER OF OCC. -A- ORBITALS = 5 NUMBER OF OCC. -B- ORBITALS = 5 NUMBER OF MOLECULAR ORBITALS = 23 NUMBER OF BASIS FUNCTIONS = 23 **** EFFICIENCY NOTE **** THE MP2 TRANSFORMATION CANNOT USE SYMMETRY WHEN THE GROUP IS NON-ABELIAN. YOU MAY BE ABLE TO SPEED UP THIS RUN BY USING AN ABELIAN SUBGROUP IN $DATA. ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS CARTESIAN COORDINATE OPTIMIZATION USING BADGER'S RULE FORCE CONSTANT GUESS PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 50 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 5 STPT = F STSTEP = 1.000E-02 PROJCT= T BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 0.0000000000 H 1.0 0.6256521039 0.6256521039 0.6256521039 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 0.0000000000 H 1.0 0.6256521039 -0.6256521039 -0.6256521039 H 1.0 -0.6256521039 0.6256521039 -0.6256521039 H 1.0 -0.6256521039 -0.6256521039 0.6256521039 H 1.0 0.6256521039 0.6256521039 0.6256521039 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 65.45% -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 64.29% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 13.5139792019 MAXIT = 30 NPUNCH= 1 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY MATRIX CONV= 2.00E-05 MEMORY REQUIRED FOR RHF ITERS= 50242 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 SCHWARZ INEQUALITY OVERHEAD: 276 INTEGRALS, T= 0.00 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -40.1951719196 -40.1951719196 0.000000094 0.000000071 6813 0 2 1 0 -40.1951719196 0.0000000000 0.000000040 0.000000023 6812 1 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.0 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -40.1951719196 AFTER 2 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.2050 -0.9446 -0.5462 -0.5462 -0.5462 A1 A1 T2 T2 T2 1 C 1 S 0.995621 -0.194146 0.000000 0.000000 0.000000 2 C 1 S 0.028507 0.358886 0.000000 0.000000 0.000000 3 C 1 X 0.000000 0.000000 0.436130 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 0.436130 0.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.436130 6 C 1 S -0.013353 0.362604 0.000000 0.000000 0.000000 7 C 1 X 0.000000 0.000000 0.228743 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 0.228743 0.000000 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.228743 10 C 1 XX -0.002076 0.010180 0.000000 0.000000 0.000000 11 C 1 YY -0.002076 0.010180 0.000000 0.000000 0.000000 12 C 1 ZZ -0.002076 0.010180 0.000000 0.000000 0.000000 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.035977 14 C 1 XZ 0.000000 0.000000 0.000000 0.035977 0.000000 15 C 1 YZ 0.000000 0.000000 0.035977 0.000000 0.000000 16 H 2 S 0.000043 0.134641 0.168655 -0.168655 -0.168655 17 H 2 S 0.002479 0.037690 0.139006 -0.139006 -0.139006 18 H 3 S 0.000043 0.134641 -0.168655 0.168655 -0.168655 19 H 3 S 0.002479 0.037690 -0.139006 0.139006 -0.139006 20 H 4 S 0.000043 0.134641 -0.168655 -0.168655 0.168655 21 H 4 S 0.002479 0.037690 -0.139006 -0.139006 0.139006 22 H 5 S 0.000043 0.134641 0.168655 0.168655 0.168655 23 H 5 S 0.002479 0.037690 0.139006 0.139006 0.139006 6 7 8 9 10 0.2571 0.3278 0.3278 0.3278 0.7282 A1 T2 T2 T2 T2 1 C 1 S -0.157030 0.000000 0.000000 0.000000 0.000000 2 C 1 S 0.104586 0.000000 0.000000 0.000000 0.000000 3 C 1 X 0.000000 0.000000 0.297005 0.000000 -0.729100 4 C 1 Y 0.000000 0.297005 0.000000 0.000000 0.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.297005 0.000000 6 C 1 S 2.823752 0.000000 0.000000 0.000000 0.000000 7 C 1 X 0.000000 0.000000 1.505404 0.000000 1.354891 8 C 1 Y 0.000000 1.505404 0.000000 0.000000 0.000000 9 C 1 Z 0.000000 0.000000 0.000000 1.505404 0.000000 10 C 1 XX -0.012689 0.000000 0.000000 0.000000 0.000000 11 C 1 YY -0.012689 0.000000 0.000000 0.000000 0.000000 12 C 1 ZZ -0.012689 0.000000 0.000000 0.000000 0.000000 13 C 1 XY 0.000000 0.000000 0.000000 -0.015127 0.000000 14 C 1 XZ 0.000000 -0.015127 0.000000 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 -0.015127 0.000000 -0.102312 16 H 2 S 0.005262 0.044102 -0.044102 0.044102 -0.311242 17 H 2 S -1.050268 1.167776 -1.167776 1.167776 -0.052800 18 H 3 S 0.005262 -0.044102 0.044102 0.044102 0.311242 19 H 3 S -1.050268 -1.167776 1.167776 1.167776 0.052800 20 H 4 S 0.005262 0.044102 0.044102 -0.044102 0.311242 21 H 4 S -1.050268 1.167776 1.167776 -1.167776 0.052800 22 H 5 S 0.005262 -0.044102 -0.044102 -0.044102 -0.311242 23 H 5 S -1.050268 -1.167776 -1.167776 -1.167776 -0.052800 11 12 13 14 15 0.7282 0.7282 1.1844 1.1844 1.1844 T2 T2 T2 T2 T2 1 C 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 1 X 0.000000 0.000000 0.000000 -0.918439 0.000000 4 C 1 Y -0.729100 0.000000 -0.918439 0.000000 0.000000 5 C 1 Z 0.000000 -0.729100 0.000000 0.000000 -0.918439 6 C 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 1 X 0.000000 0.000000 0.000000 1.204603 0.000000 8 C 1 Y 1.354891 0.000000 1.204603 0.000000 0.000000 9 C 1 Z 0.000000 1.354891 0.000000 0.000000 1.204603 10 C 1 XX 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 1 YY 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 1 XY 0.000000 -0.102312 0.000000 0.000000 0.219936 14 C 1 XZ -0.102312 0.000000 0.219936 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 0.219936 0.000000 16 H 2 S 0.311242 0.311242 -0.493767 0.493767 -0.493767 17 H 2 S 0.052800 0.052800 0.918933 -0.918933 0.918933 18 H 3 S -0.311242 0.311242 0.493767 -0.493767 -0.493767 19 H 3 S -0.052800 0.052800 -0.918933 0.918933 0.918933 20 H 4 S 0.311242 -0.311242 -0.493767 -0.493767 0.493767 21 H 4 S 0.052800 -0.052800 0.918933 0.918933 -0.918933 22 H 5 S -0.311242 -0.311242 0.493767 0.493767 0.493767 23 H 5 S -0.052800 -0.052800 -0.918933 -0.918933 -0.918933 16 17 18 19 20 1.2517 1.3149 1.9409 1.9409 2.5918 A1 A1 E E T2 1 C 1 S 0.077437 -0.124702 0.000000 0.000000 0.000000 2 C 1 S -1.202553 -1.820828 0.000000 0.000000 0.000000 3 C 1 X 0.000000 0.000000 0.000000 0.000000 0.180796 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 1 S 2.115004 5.186640 0.000000 0.000000 0.000000 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.412985 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 1 XX -0.065262 -0.126225 -0.500000 0.866025 0.000000 11 C 1 YY -0.065262 -0.126225 -0.500000 -0.866025 0.000000 12 C 1 ZZ -0.065262 -0.126225 1.000000 0.000000 0.000000 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 1.132731 16 H 2 S 0.581751 -0.420657 0.000000 0.000000 -0.492923 17 H 2 S -0.697850 -0.916464 0.000000 0.000000 0.061249 18 H 3 S 0.581751 -0.420657 0.000000 0.000000 0.492923 19 H 3 S -0.697850 -0.916464 0.000000 0.000000 -0.061249 20 H 4 S 0.581751 -0.420657 0.000000 0.000000 0.492923 21 H 4 S -0.697850 -0.916464 0.000000 0.000000 -0.061249 22 H 5 S 0.581751 -0.420657 0.000000 0.000000 -0.492923 23 H 5 S -0.697850 -0.916464 0.000000 0.000000 0.061249 21 22 23 2.5918 2.5918 4.6119 T2 T2 A1 1 C 1 S 0.000000 0.000000 -0.485609 2 C 1 S 0.000000 0.000000 2.967884 3 C 1 X 0.000000 0.000000 0.000000 4 C 1 Y 0.180796 0.000000 0.000000 5 C 1 Z 0.000000 0.180796 0.000000 6 C 1 S 0.000000 0.000000 2.409414 7 C 1 X 0.000000 0.000000 0.000000 8 C 1 Y 0.412985 0.000000 0.000000 9 C 1 Z 0.000000 0.412985 0.000000 10 C 1 XX 0.000000 0.000000 -1.880871 11 C 1 YY 0.000000 0.000000 -1.880871 12 C 1 ZZ 0.000000 0.000000 -1.880871 13 C 1 XY 0.000000 1.132731 0.000000 14 C 1 XZ 1.132731 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 16 H 2 S 0.492923 0.492923 0.131518 17 H 2 S -0.061249 -0.061249 -0.488567 18 H 3 S -0.492923 0.492923 0.131518 19 H 3 S 0.061249 -0.061249 -0.488567 20 H 4 S 0.492923 -0.492923 0.131518 21 H 4 S -0.061249 0.061249 -0.488567 22 H 5 S -0.492923 -0.492923 0.131518 23 H 5 S 0.061249 0.061249 -0.488567 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 63.79% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -79.8421721156 TWO ELECTRON ENERGY = 26.1330209942 NUCLEAR REPULSION ENERGY = 13.5139792019 ------------------ TOTAL ENERGY = -40.1951719196 ELECTRON-ELECTRON POTENTIAL ENERGY = 26.1330209942 NUCLEUS-ELECTRON POTENTIAL ENERGY = -120.0249324433 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 13.5139792019 ------------------ TOTAL POTENTIAL ENERGY = -80.3779322472 TOTAL KINETIC ENERGY = 40.1827603276 VIRIAL RATIO (V/T) = 2.0003088785 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.998006 1.347505 1.104992 1.104992 1.104992 2 0.000498 0.163124 0.223752 0.223752 0.223752 3 0.000498 0.163124 0.223752 0.223752 0.223752 4 0.000498 0.163124 0.223752 0.223752 0.223752 5 0.000498 0.163124 0.223752 0.223752 0.223752 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99642 1.98240 2 C 1 S 0.62670 0.35232 3 C 1 X 0.69539 0.62963 4 C 1 Y 0.69539 0.62963 5 C 1 Z 0.69539 0.62963 6 C 1 S 0.68273 0.35297 7 C 1 X 0.39559 0.51793 8 C 1 Y 0.39559 0.51793 9 C 1 Z 0.39559 0.51793 10 C 1 XX 0.01322 0.14764 11 C 1 YY 0.01322 0.14764 12 C 1 ZZ 0.01322 0.14764 13 C 1 XY 0.01401 0.02052 14 C 1 XZ 0.01401 0.02052 15 C 1 YZ 0.01401 0.02052 16 H 2 S 0.52355 0.48353 17 H 2 S 0.31133 0.35776 18 H 3 S 0.52355 0.48353 19 H 3 S 0.31133 0.35776 20 H 4 S 0.52355 0.48353 21 H 4 S 0.31133 0.35776 22 H 5 S 0.52355 0.48353 23 H 5 S 0.31133 0.35776 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.1051855 2 0.3888259 0.5242728 3 0.3888259 -0.0260736 0.5242728 4 0.3888259 -0.0260736 -0.0260736 0.5242728 5 0.3888259 -0.0260736 -0.0260736 -0.0260736 0.5242728 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.660489 -0.660489 6.634829 -0.634829 2 H 0.834878 0.165122 0.841293 0.158707 3 H 0.834878 0.165122 0.841293 0.158707 4 H 0.834878 0.165122 0.841293 0.158707 5 H 0.834878 0.165122 0.841293 0.158707 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.084 0.962 1 3 1.084 0.962 1 4 1.084 0.962 1 5 1.084 0.962 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.848 3.848 0.000 2 H 0.934 0.934 0.000 3 H 0.934 0.934 0.000 4 H 0.934 0.934 0.000 5 H 0.934 0.934 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 63.79% THE USE OF POINT GROUP SYMMETRY HAS BEEN TURNED OFF. ------------------------------- ----------------------------- MP2 ENERGY GRADIENT CALCULATION PROGRAM WRITTEN BY K.ISHIMURA ------------------------------- ----------------------------- NUMBER OF OCCUPIED ORBITALS = 5 NUMBER OF VIRTUAL ORBITALS = 18 NUMBER OF ACTIVE OCCUPIED ORBITALS = 5 NUMBER OF ACTIVE VIRTUAL ORBITALS = 18 NUMBER OF BASIS FUNCTIONS = 23 NUMBER OF BASIS SHELLS = 12 AO INTEGRAL THRESHOLD = 1.00E-09 HALF-TRANSFORMED INTEGRAL THRESHOLD = 3.72E-11 REQUIRED DISK = 0 MBYTES/PROCESSOR MAXIMUM MEMORY USED DURING MP2 GRADIENT= 152483 WORDS, OR 1 MWORDS. BEGINNING 1ST SHELL LOOP... .... DONE WITH 1ST THREE INDEX TRANSFORMATIONS .... STEP CPU TIME = 0.07 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 67.69% RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -40.1951719196 E(1)= 0.0 E(2)= -0.1417745439 E(MP2)= -40.3369464635 .... DONE WITH 4TH INDEX TRANSFORMATION AND ENERGY .... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 66.67% .... DONE WITH 1ST THREE INDEX TRANSFORMATIONS FOR GRADIENT .... STEP CPU TIME = 0.06 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 69.44% .... DONE WITH 4TH INDEX TRANSFORMATION FOR GRADIENT .... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 69.44% CYCLE 1 Z-VECTOR ERROR= -0.221604E-02 CYCLE 2 Z-VECTOR ERROR= 0.250427E-03 CYCLE 3 Z-VECTOR ERROR= -0.683592E-05 CYCLE 4 Z-VECTOR ERROR= 0.252488E-06 CYCLE 5 Z-VECTOR ERROR= -0.153942E-07 CYCLE 6 Z-VECTOR ERROR= 0.120788E-08 CYCLE 7 Z-VECTOR ERROR= -0.346146E-10 .... DONE WITH RESPONSE EQUATIONS AND DENSITY .... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 68.49% MP2 NATURAL ORBITAL OCCUPATION NUMBERS ARE 1.9997 1.9848 1.9751 1.9751 1.9751 0.0150 0.0150 0.0150 0.0120 0.0066 0.0066 0.0066 0.0032 0.0032 0.0022 0.0010 0.0010 0.0010 0.0005 0.0005 0.0005 0.0003 0.0001 THERE ARE 9.9097 ELECTRONS IN PRINCIPAL MP2 NATURAL ORBITALS. THERE ARE 0.0903 ELECTRONS IN SECONDARY MP2 NATURAL ORBITALS. THE MP2 NATURAL ORBITALS HAVE BEEN PUNCHED. BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 68.92% THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 11024 MAXIMUM MEMORY USED DURING MP2 GRADIENT= 152483 WORDS, OR 1 MWORDS. ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.12 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 73.26% ------------------------------------------------- MP2 PROPERTIES...FOR THE FIRST ORDER WAVEFUNCTION USING THE RESPONSE (OR RELAXED) DENSITY ------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -79.8441483878 TWO ELECTRON ENERGY = 25.9932227225 NUCLEAR REPULSION ENERGY = 13.5139792019 ------------------ TOTAL ENERGY = -40.3369464635 ELECTRON-ELECTRON POTENTIAL ENERGY = 25.9932227225 NUCLEUS-ELECTRON POTENTIAL ENERGY = -120.1687192466 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 13.5139792019 ------------------ TOTAL POTENTIAL ENERGY = -80.6615173223 TOTAL KINETIC ENERGY = 40.3245708588 VIRIAL RATIO (V/T) = 2.0003068998 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99546 1.98175 2 C 1 S 0.65207 0.35929 3 C 1 X 0.71154 0.64375 4 C 1 Y 0.71154 0.64375 5 C 1 Z 0.71154 0.64375 6 C 1 S 0.64849 0.34792 7 C 1 X 0.38724 0.51254 8 C 1 Y 0.38724 0.51254 9 C 1 Z 0.38724 0.51254 10 C 1 XX 0.01000 0.14788 11 C 1 YY 0.01000 0.14788 12 C 1 ZZ 0.01000 0.14788 13 C 1 XY 0.01445 0.02151 14 C 1 XZ 0.01445 0.02151 15 C 1 YZ 0.01445 0.02151 16 H 2 S 0.51325 0.47529 17 H 2 S 0.32032 0.35821 18 H 3 S 0.51325 0.47529 19 H 3 S 0.32032 0.35821 20 H 4 S 0.51325 0.47529 21 H 4 S 0.32032 0.35821 22 H 5 S 0.51325 0.47529 23 H 5 S 0.32032 0.35821 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.1689026 2 0.3742009 0.5377471 3 0.3742009 -0.0261248 0.5377471 4 0.3742009 -0.0261248 -0.0261248 0.5377471 5 0.3742009 -0.0261248 -0.0261248 -0.0261248 0.5377471 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.665706 -0.665706 6.666009 -0.666009 2 H 0.833573 0.166427 0.833498 0.166502 3 H 0.833573 0.166427 0.833498 0.166502 4 H 0.833573 0.166427 0.833498 0.166502 5 H 0.833573 0.166427 0.833498 0.166502 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.084 0.933 1 3 1.084 0.933 1 4 1.084 0.933 1 5 1.084 0.933 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.952 3.731 0.220 2 H 0.939 0.904 0.035 3 H 0.939 0.904 0.035 4 H 0.939 0.904 0.035 5 H 0.939 0.904 0.035 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 73.26% NSERCH= 0 ENERGY= -40.3369465 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000000 0.0000000 0.0000000 2 H 1.0 -0.0024600 0.0024600 0.0024600 3 H 1.0 0.0024600 -0.0024600 0.0024600 4 H 1.0 0.0024600 0.0024600 -0.0024600 5 H 1.0 -0.0024600 -0.0024600 -0.0024600 MAXIMUM GRADIENT = 0.0024600 RMS GRADIENT = 0.0022003 NSERCH: 0 E= -40.3369464635 GRAD. MAX= 0.0024600 R.M.S.= 0.0022003 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.017080 RADIUS OF STEP TAKEN= 0.01708 CURRENT TRUST RADIUS= 0.30000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 0.0000000000 H 1.0 0.6282612561 0.6282612561 0.6282612561 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 0.0000000000 H 1.0 0.6282612561 -0.6282612561 -0.6282612561 H 1.0 -0.6282612561 0.6282612561 -0.6282612561 H 1.0 -0.6282612561 -0.6282612561 0.6282612561 H 1.0 0.6282612561 0.6282612561 0.6282612561 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 H 3 H 4 H 5 H 1 C 0.0000000 1.0881804 * 1.0881804 * 1.0881804 * 1.0881804 * 2 H 1.0881804 * 0.0000000 1.7769912 * 1.7769912 * 1.7769912 * 3 H 1.0881804 * 1.7769912 * 0.0000000 1.7769912 * 1.7769912 * 4 H 1.0881804 * 1.7769912 * 1.7769912 * 0.0000000 1.7769912 * 5 H 1.0881804 * 1.7769912 * 1.7769912 * 1.7769912 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 72.41% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 72.41% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -40.1951016061 -40.1951016061 0.002215346 0.002690665 6813 0 2 1 0 -40.1951138290 -0.0000122228 0.000644932 0.000818080 6813 0 3 2 0 -40.1951153898 -0.0000015609 0.000131587 0.000177783 6813 0 4 3 0 -40.1951154245 -0.0000000347 0.000013032 0.000010459 6813 0 5 4 0 -40.1951154249 -0.0000000004 0.000002186 0.000001211 6813 0 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.0 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -40.1951154249 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 71.43% THE USE OF POINT GROUP SYMMETRY HAS BEEN TURNED OFF. ------------------------------- ----------------------------- MP2 ENERGY GRADIENT CALCULATION PROGRAM WRITTEN BY K.ISHIMURA ------------------------------- ----------------------------- NUMBER OF OCCUPIED ORBITALS = 5 NUMBER OF VIRTUAL ORBITALS = 18 NUMBER OF ACTIVE OCCUPIED ORBITALS = 5 NUMBER OF ACTIVE VIRTUAL ORBITALS = 18 NUMBER OF BASIS FUNCTIONS = 23 NUMBER OF BASIS SHELLS = 12 AO INTEGRAL THRESHOLD = 1.00E-09 HALF-TRANSFORMED INTEGRAL THRESHOLD = 3.71E-11 REQUIRED DISK = 0 MBYTES/PROCESSOR MAXIMUM MEMORY USED DURING MP2 GRADIENT= 152483 WORDS, OR 1 MWORDS. BEGINNING 1ST SHELL LOOP... .... DONE WITH 1ST THREE INDEX TRANSFORMATIONS .... STEP CPU TIME = 0.07 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 73.47% RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -40.1951154249 E(1)= 0.0 E(2)= -0.1419213620 E(MP2)= -40.3370367870 .... DONE WITH 4TH INDEX TRANSFORMATION AND ENERGY .... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 73.74% .... DONE WITH 1ST THREE INDEX TRANSFORMATIONS FOR GRADIENT .... STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 74.04% .... DONE WITH 4TH INDEX TRANSFORMATION FOR GRADIENT .... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 73.33% CYCLE 1 Z-VECTOR ERROR= -0.219475E-02 CYCLE 2 Z-VECTOR ERROR= 0.248116E-03 CYCLE 3 Z-VECTOR ERROR= -0.688410E-05 CYCLE 4 Z-VECTOR ERROR= 0.245388E-06 CYCLE 5 Z-VECTOR ERROR= -0.137186E-07 CYCLE 6 Z-VECTOR ERROR= 0.119558E-08 CYCLE 7 Z-VECTOR ERROR= -0.352805E-10 .... DONE WITH RESPONSE EQUATIONS AND DENSITY .... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 74.53% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 74.53% THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 11024 MAXIMUM MEMORY USED DURING MP2 GRADIENT= 152483 WORDS, OR 1 MWORDS. ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.12 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 77.12% NSERCH= 1 ENERGY= -40.3370368 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000000 0.0000000 0.0000000 2 H 1.0 -0.0006008 0.0006008 0.0006008 3 H 1.0 0.0006008 -0.0006008 0.0006008 4 H 1.0 0.0006008 0.0006008 -0.0006008 5 H 1.0 -0.0006008 -0.0006008 -0.0006008 MAXIMUM GRADIENT = 0.0006008 RMS GRADIENT = 0.0005374 NSERCH: 1 E= -40.3370367870 GRAD. MAX= 0.0006008 R.M.S.= 0.0005374 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000903235 PREDICTED ENERGY CHANGE WAS -0.0000727744 RATIO= 1.241 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.005519 RADIUS OF STEP TAKEN= 0.00552 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 0.0000000000 H 1.0 0.6291043946 0.6291043946 0.6291043946 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 0.0000000000 H 1.0 0.6291043946 -0.6291043946 -0.6291043946 H 1.0 -0.6291043946 0.6291043946 -0.6291043946 H 1.0 -0.6291043946 -0.6291043946 0.6291043946 H 1.0 0.6291043946 0.6291043946 0.6291043946 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 H 3 H 4 H 5 H 1 C 0.0000000 1.0896408 * 1.0896408 * 1.0896408 * 1.0896408 * 2 H 1.0896408 * 0.0000000 1.7793759 * 1.7793759 * 1.7793759 * 3 H 1.0896408 * 1.7793759 * 0.0000000 1.7793759 * 1.7793759 * 4 H 1.0896408 * 1.7793759 * 1.7793759 * 0.0000000 1.7793759 * 5 H 1.0896408 * 1.7793759 * 1.7793759 * 1.7793759 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 76.47% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 76.47% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -40.1950718681 -40.1950718681 0.000712520 0.000866312 6813 0 2 1 0 -40.1950731357 -0.0000012676 0.000208035 0.000263856 6813 0 3 2 0 -40.1950732981 -0.0000001623 0.000042150 0.000057212 6813 0 4 3 0 -40.1950733017 -0.0000000036 0.000004204 0.000003375 6813 0 5 4 0 -40.1950733017 0.0000000000 0.000000706 0.000000390 6813 0 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.0 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -40.1950733017 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 76.23% THE USE OF POINT GROUP SYMMETRY HAS BEEN TURNED OFF. ------------------------------- ----------------------------- MP2 ENERGY GRADIENT CALCULATION PROGRAM WRITTEN BY K.ISHIMURA ------------------------------- ----------------------------- NUMBER OF OCCUPIED ORBITALS = 5 NUMBER OF VIRTUAL ORBITALS = 18 NUMBER OF ACTIVE OCCUPIED ORBITALS = 5 NUMBER OF ACTIVE VIRTUAL ORBITALS = 18 NUMBER OF BASIS FUNCTIONS = 23 NUMBER OF BASIS SHELLS = 12 AO INTEGRAL THRESHOLD = 1.00E-09 HALF-TRANSFORMED INTEGRAL THRESHOLD = 3.71E-11 REQUIRED DISK = 0 MBYTES/PROCESSOR MAXIMUM MEMORY USED DURING MP2 GRADIENT= 152483 WORDS, OR 1 MWORDS. BEGINNING 1ST SHELL LOOP... .... DONE WITH 1ST THREE INDEX TRANSFORMATIONS .... STEP CPU TIME = 0.06 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 76.74% RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -40.1950733017 E(1)= 0.0 E(2)= -0.1419693145 E(MP2)= -40.3370426163 .... DONE WITH 4TH INDEX TRANSFORMATION AND ENERGY .... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 76.74% .... DONE WITH 1ST THREE INDEX TRANSFORMATIONS FOR GRADIENT .... STEP CPU TIME = 0.06 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 78.36% .... DONE WITH 4TH INDEX TRANSFORMATION FOR GRADIENT .... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.4 SECONDS, CPU UTILIZATION IS 77.21% CYCLE 1 Z-VECTOR ERROR= -0.218790E-02 CYCLE 2 Z-VECTOR ERROR= 0.247345E-03 CYCLE 3 Z-VECTOR ERROR= -0.690004E-05 CYCLE 4 Z-VECTOR ERROR= 0.243214E-06 CYCLE 5 Z-VECTOR ERROR= -0.131126E-07 CYCLE 6 Z-VECTOR ERROR= 0.118871E-08 CYCLE 7 Z-VECTOR ERROR= -0.355392E-10 .... DONE WITH RESPONSE EQUATIONS AND DENSITY .... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.4 SECONDS, CPU UTILIZATION IS 77.21% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.4 SECONDS, CPU UTILIZATION IS 76.64% THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 11024 MAXIMUM MEMORY USED DURING MP2 GRADIENT= 152483 WORDS, OR 1 MWORDS. ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.12 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 78.52% NSERCH= 2 ENERGY= -40.3370426 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000000 0.0000000 0.0000000 2 H 1.0 -0.0000097 0.0000097 0.0000097 3 H 1.0 0.0000097 -0.0000097 0.0000097 4 H 1.0 0.0000097 0.0000097 -0.0000097 5 H 1.0 -0.0000097 -0.0000097 -0.0000097 MAXIMUM GRADIENT = 0.0000097 RMS GRADIENT = 0.0000087 NSERCH: 2 E= -40.3370426163 GRAD. MAX= 0.0000097 R.M.S.= 0.0000087 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 0.0000000000 H 1.0 0.6291043946 0.6291043946 0.6291043946 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 0.0000000000 H 1.0 0.6291043946 -0.6291043946 -0.6291043946 H 1.0 -0.6291043946 0.6291043946 -0.6291043946 H 1.0 -0.6291043946 -0.6291043946 0.6291043946 H 1.0 0.6291043946 0.6291043946 0.6291043946 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 H 3 H 4 H 5 H 1 C 0.0000000 1.0896408 * 1.0896408 * 1.0896408 * 1.0896408 * 2 H 1.0896408 * 0.0000000 1.7793759 * 1.7793759 * 1.7793759 * 3 H 1.0896408 * 1.7793759 * 0.0000000 1.7793759 * 1.7793759 * 4 H 1.0896408 * 1.7793759 * 1.7793759 * 0.0000000 1.7793759 * 5 H 1.0896408 * 1.7793759 * 1.7793759 * 1.7793759 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 13.4398195152 ELECTRONIC ENERGY = -53.6348928169 TOTAL ENERGY = -40.3370426163 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.2079 -0.9421 -0.5446 -0.5446 -0.5446 A1 A1 T2 T2 T2 1 C 1 S 0.995637 -0.193902 0.000000 0.000000 0.000000 2 C 1 S 0.028383 0.358380 0.000000 0.000000 0.000000 3 C 1 X 0.000000 0.000000 -0.434978 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 -0.434978 0.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 -0.434978 6 C 1 S -0.013225 0.365279 0.000000 0.000000 0.000000 7 C 1 X 0.000000 0.000000 -0.229583 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 -0.229583 0.000000 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 -0.229583 10 C 1 XX -0.002053 0.010152 0.000000 0.000000 0.000000 11 C 1 YY -0.002053 0.010152 0.000000 0.000000 0.000000 12 C 1 ZZ -0.002053 0.010152 0.000000 0.000000 0.000000 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 -0.035988 14 C 1 XZ 0.000000 0.000000 0.000000 -0.035988 0.000000 15 C 1 YZ 0.000000 0.000000 -0.035988 0.000000 0.000000 16 H 2 S 0.000043 0.134082 -0.168385 0.168385 0.168385 17 H 2 S 0.002450 0.037919 -0.139686 0.139686 0.139686 18 H 3 S 0.000043 0.134082 0.168385 -0.168385 0.168385 19 H 3 S 0.002450 0.037919 0.139686 -0.139686 0.139686 20 H 4 S 0.000043 0.134082 0.168385 0.168385 -0.168385 21 H 4 S 0.002450 0.037919 0.139686 0.139686 -0.139686 22 H 5 S 0.000043 0.134082 -0.168385 -0.168385 -0.168385 23 H 5 S 0.002450 0.037919 -0.139686 -0.139686 -0.139686 6 7 8 9 10 0.2559 0.3262 0.3262 0.3262 0.7304 A1 T2 T2 T2 T2 1 C 1 S -0.157349 0.000000 0.000000 0.000000 0.000000 2 C 1 S 0.107017 0.000000 0.000000 0.000000 0.000000 3 C 1 X 0.000000 0.000000 -0.298650 0.000000 -0.733498 4 C 1 Y 0.000000 -0.298650 0.000000 0.000000 0.000000 5 C 1 Z 0.000000 0.000000 0.000000 -0.298650 0.000000 6 C 1 S 2.790702 0.000000 0.000000 0.000000 0.000000 7 C 1 X 0.000000 0.000000 -1.494186 0.000000 1.351881 8 C 1 Y 0.000000 -1.494186 0.000000 0.000000 0.000000 9 C 1 Z 0.000000 0.000000 0.000000 -1.494186 0.000000 10 C 1 XX -0.012538 0.000000 0.000000 0.000000 0.000000 11 C 1 YY -0.012538 0.000000 0.000000 0.000000 0.000000 12 C 1 ZZ -0.012538 0.000000 0.000000 0.000000 0.000000 13 C 1 XY 0.000000 0.000000 0.000000 0.015095 0.000000 14 C 1 XZ 0.000000 0.015095 0.000000 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.015095 0.000000 -0.103591 16 H 2 S 0.003966 -0.044763 0.044763 -0.044763 -0.311231 17 H 2 S -1.041590 -1.155572 1.155572 -1.155572 -0.050262 18 H 3 S 0.003966 0.044763 -0.044763 -0.044763 0.311231 19 H 3 S -1.041590 1.155572 -1.155572 -1.155572 0.050262 20 H 4 S 0.003966 -0.044763 -0.044763 0.044763 0.311231 21 H 4 S -1.041590 -1.155572 -1.155572 1.155572 0.050262 22 H 5 S 0.003966 0.044763 0.044763 0.044763 -0.311231 23 H 5 S -1.041590 1.155572 1.155572 1.155572 -0.050262 11 12 13 14 15 0.7304 0.7304 1.1790 1.1790 1.1790 T2 T2 T2 T2 T2 1 C 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 1 X 0.000000 0.000000 0.000000 -0.913641 0.000000 4 C 1 Y -0.733498 0.000000 -0.913641 0.000000 0.000000 5 C 1 Z 0.000000 -0.733498 0.000000 0.000000 -0.913641 6 C 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 1 X 0.000000 0.000000 0.000000 1.199044 0.000000 8 C 1 Y 1.351881 0.000000 1.199044 0.000000 0.000000 9 C 1 Z 0.000000 1.351881 0.000000 0.000000 1.199044 10 C 1 XX 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 1 YY 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 1 XY 0.000000 -0.103591 0.000000 0.000000 0.218166 14 C 1 XZ -0.103591 0.000000 0.218166 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 0.218166 0.000000 16 H 2 S 0.311231 0.311231 -0.494292 0.494292 -0.494292 17 H 2 S 0.050262 0.050262 0.915655 -0.915655 0.915655 18 H 3 S -0.311231 0.311231 0.494292 -0.494292 -0.494292 19 H 3 S -0.050262 0.050262 -0.915655 0.915655 0.915655 20 H 4 S 0.311231 -0.311231 -0.494292 -0.494292 0.494292 21 H 4 S 0.050262 -0.050262 0.915655 0.915655 -0.915655 22 H 5 S -0.311231 -0.311231 0.494292 0.494292 0.494292 23 H 5 S -0.050262 -0.050262 -0.915655 -0.915655 -0.915655 ------------------------------------------------- MP2 PROPERTIES...FOR THE FIRST ORDER WAVEFUNCTION USING THE RESPONSE (OR RELAXED) DENSITY ------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -79.7059418690 TWO ELECTRON ENERGY = 25.9290797375 NUCLEAR REPULSION ENERGY = 13.4398195152 ------------------ TOTAL ENERGY = -40.3370426163 ELECTRON-ELECTRON POTENTIAL ENERGY = 25.9290797375 NUCLEUS-ELECTRON POTENTIAL ENERGY = -119.9989015727 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 13.4398195152 ------------------ TOTAL POTENTIAL ENERGY = -80.6300023200 TOTAL KINETIC ENERGY = 40.2929597037 VIRIAL RATIO (V/T) = 2.0010940599 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99547 1.98166 2 C 1 S 0.65066 0.35920 3 C 1 X 0.70823 0.64070 4 C 1 Y 0.70823 0.64070 5 C 1 Z 0.70823 0.64070 6 C 1 S 0.65360 0.35044 7 C 1 X 0.38853 0.51381 8 C 1 Y 0.38853 0.51381 9 C 1 Z 0.38853 0.51381 10 C 1 XX 0.00993 0.14785 11 C 1 YY 0.00993 0.14785 12 C 1 ZZ 0.00993 0.14785 13 C 1 XY 0.01437 0.02135 14 C 1 XZ 0.01437 0.02135 15 C 1 YZ 0.01437 0.02135 16 H 2 S 0.51121 0.47380 17 H 2 S 0.32307 0.36060 18 H 3 S 0.51121 0.47380 19 H 3 S 0.32307 0.36060 20 H 4 S 0.51121 0.47380 21 H 4 S 0.32307 0.36060 22 H 5 S 0.51121 0.47380 23 H 5 S 0.32307 0.36060 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.1702296 2 0.3731671 0.5390516 3 0.3731671 -0.0259811 0.5390516 4 0.3731671 -0.0259811 -0.0259811 0.5390516 5 0.3731671 -0.0259811 -0.0259811 -0.0259811 0.5390516 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.662898 -0.662898 6.662410 -0.662410 2 H 0.834275 0.165725 0.834397 0.165603 3 H 0.834275 0.165725 0.834397 0.165603 4 H 0.834275 0.165725 0.834397 0.165603 5 H 0.834275 0.165725 0.834397 0.165603 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.090 0.932 1 3 1.090 0.932 1 4 1.090 0.932 1 5 1.090 0.932 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.951 3.729 0.221 2 H 0.939 0.904 0.035 3 H 0.939 0.904 0.035 4 H 0.939 0.904 0.035 5 H 0.939 0.904 0.035 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 78.52% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -40.3370426163 0.000000000E+00 0.000000000E+00 0.000000000E+00-9.707078299E-06 9.707078301E-06 9.707078302E-06 9.707078303E-06-9.707078304E-06 9.707078299E-06 9.707078299E-06 9.707078298E-06-9.707078301E-06-9.707078301E-06-9.707078300E-06-9.707078300E-06 -1.128770855E-15 1.128770855E-15-1.128770855E-15 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 78.00% STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 78.00% -------------------------------------------------- ----- G3(MP2) CCSD(T)/6-31G(D) -------------------------------------------------- ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 77.48% ------------- 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 7663 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A1 3=T2 4=T2 5=T2 6=T2 7=T2 8=T2 9=A1 10=A1 11=A1 12=A1 13=E 14=E 15=T2 ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 78.15% -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 78.15% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 13.4398195152 MAXIT = 30 NPUNCH= 1 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY MATRIX CONV= 2.00E-05 MEMORY REQUIRED FOR RHF ITERS= 50242 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 SCHWARZ INEQUALITY OVERHEAD: 276 INTEGRALS, T= 0.00 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -40.1094270469 -40.1094270469 0.122734874 0.476135446 6813 0 2 1 0 -40.1905693889 -0.0811423420 0.043672329 0.054974847 6813 0 3 2 0 -40.1944406321 -0.0038712432 0.015135957 0.023063969 6813 0 4 3 0 -40.1950422185 -0.0006015865 0.004372473 0.004441616 6813 0 5 4 0 -40.1950731060 -0.0000308874 0.000329186 0.000204475 6813 0 6 5 0 -40.1950732998 -0.0000001939 0.000045183 0.000021657 6813 0 7 6 0 -40.1950733017 -0.0000000019 0.000004258 0.000002066 6813 0 8 7 0 -40.1950733017 0.0000000000 0.000000079 0.000000134 6813 0 RHF HAS CONVERGED, NOW COMPUTING EXACT TOTAL FOCK MATRIX FOR USE DURING THE COUPLED CLUSTER CALCULATION THAT FOLLOWS. ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.0 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -40.1950733017 AFTER 8 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.2079 -0.9421 -0.5446 -0.5446 -0.5446 A1 A1 T2 T2 T2 1 C 1 S 0.995637 -0.193902 0.000000 0.000000 0.000000 2 C 1 S 0.028383 0.358380 0.000000 0.000000 0.000000 3 C 1 X 0.000000 0.000000 0.434978 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 0.434978 0.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.434978 6 C 1 S -0.013225 0.365279 0.000000 0.000000 0.000000 7 C 1 X 0.000000 0.000000 0.229583 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 0.229583 0.000000 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.229583 10 C 1 XX -0.002053 0.010152 0.000000 0.000000 0.000000 11 C 1 YY -0.002053 0.010152 0.000000 0.000000 0.000000 12 C 1 ZZ -0.002053 0.010152 0.000000 0.000000 0.000000 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.035988 14 C 1 XZ 0.000000 0.000000 0.000000 0.035988 0.000000 15 C 1 YZ 0.000000 0.000000 0.035988 0.000000 0.000000 16 H 2 S 0.000043 0.134082 0.168385 -0.168385 -0.168385 17 H 2 S 0.002450 0.037919 0.139686 -0.139686 -0.139686 18 H 3 S 0.000043 0.134082 -0.168385 0.168385 -0.168385 19 H 3 S 0.002450 0.037919 -0.139686 0.139686 -0.139686 20 H 4 S 0.000043 0.134082 -0.168385 -0.168385 0.168385 21 H 4 S 0.002450 0.037919 -0.139686 -0.139686 0.139686 22 H 5 S 0.000043 0.134082 0.168385 0.168385 0.168385 23 H 5 S 0.002450 0.037919 0.139686 0.139686 0.139686 6 7 8 9 10 0.2559 0.3262 0.3262 0.3262 0.7304 A1 T2 T2 T2 T2 1 C 1 S -0.157349 0.000000 0.000000 0.000000 0.000000 2 C 1 S 0.107017 0.000000 0.000000 0.000000 0.000000 3 C 1 X 0.000000 0.000000 0.298650 0.000000 -0.733498 4 C 1 Y 0.000000 0.298650 0.000000 0.000000 0.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.298650 0.000000 6 C 1 S 2.790702 0.000000 0.000000 0.000000 0.000000 7 C 1 X 0.000000 0.000000 1.494186 0.000000 1.351881 8 C 1 Y 0.000000 1.494186 0.000000 0.000000 0.000000 9 C 1 Z 0.000000 0.000000 0.000000 1.494186 0.000000 10 C 1 XX -0.012538 0.000000 0.000000 0.000000 0.000000 11 C 1 YY -0.012538 0.000000 0.000000 0.000000 0.000000 12 C 1 ZZ -0.012538 0.000000 0.000000 0.000000 0.000000 13 C 1 XY 0.000000 0.000000 0.000000 -0.015095 0.000000 14 C 1 XZ 0.000000 -0.015095 0.000000 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 -0.015095 0.000000 -0.103591 16 H 2 S 0.003966 0.044763 -0.044763 0.044763 -0.311231 17 H 2 S -1.041590 1.155572 -1.155572 1.155572 -0.050262 18 H 3 S 0.003966 -0.044763 0.044763 0.044763 0.311231 19 H 3 S -1.041590 -1.155572 1.155572 1.155572 0.050262 20 H 4 S 0.003966 0.044763 0.044763 -0.044763 0.311231 21 H 4 S -1.041590 1.155572 1.155572 -1.155572 0.050262 22 H 5 S 0.003966 -0.044763 -0.044763 -0.044763 -0.311231 23 H 5 S -1.041590 -1.155572 -1.155572 -1.155572 -0.050262 11 12 13 14 15 0.7304 0.7304 1.1790 1.1790 1.1790 T2 T2 T2 T2 T2 1 C 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 1 X 0.000000 0.000000 0.000000 -0.913641 0.000000 4 C 1 Y -0.733498 0.000000 -0.913641 0.000000 0.000000 5 C 1 Z 0.000000 -0.733498 0.000000 0.000000 -0.913641 6 C 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 1 X 0.000000 0.000000 0.000000 1.199044 0.000000 8 C 1 Y 1.351881 0.000000 1.199044 0.000000 0.000000 9 C 1 Z 0.000000 1.351881 0.000000 0.000000 1.199044 10 C 1 XX 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 1 YY 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 1 XY 0.000000 -0.103591 0.000000 0.000000 0.218166 14 C 1 XZ -0.103591 0.000000 0.218166 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 0.218166 0.000000 16 H 2 S 0.311231 0.311231 -0.494292 0.494292 -0.494292 17 H 2 S 0.050262 0.050262 0.915655 -0.915655 0.915655 18 H 3 S -0.311231 0.311231 0.494292 -0.494292 -0.494292 19 H 3 S -0.050262 0.050262 -0.915655 0.915655 0.915655 20 H 4 S 0.311231 -0.311231 -0.494292 -0.494292 0.494292 21 H 4 S 0.050262 -0.050262 0.915655 0.915655 -0.915655 22 H 5 S -0.311231 -0.311231 0.494292 0.494292 0.494292 23 H 5 S -0.050262 -0.050262 -0.915655 -0.915655 -0.915655 16 17 18 19 20 1.2420 1.3127 1.9419 1.9419 2.5831 A1 A1 E E T2 1 C 1 S 0.081089 -0.121355 0.000000 0.000000 0.000000 2 C 1 S -1.139515 -1.854767 0.000000 0.000000 0.000000 3 C 1 X 0.000000 0.000000 0.000000 0.000000 0.171587 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 1 S 1.950470 5.191521 0.000000 0.000000 0.000000 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.412232 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 1 XX -0.059987 -0.129536 -0.500000 0.866025 0.000000 11 C 1 YY -0.059987 -0.129536 -0.500000 -0.866025 0.000000 12 C 1 ZZ -0.059987 -0.129536 1.000000 0.000000 0.000000 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 1.129073 16 H 2 S 0.592183 -0.400973 0.000000 0.000000 -0.487221 17 H 2 S -0.670183 -0.922697 0.000000 0.000000 0.060607 18 H 3 S 0.592183 -0.400973 0.000000 0.000000 0.487221 19 H 3 S -0.670183 -0.922697 0.000000 0.000000 -0.060607 20 H 4 S 0.592183 -0.400973 0.000000 0.000000 0.487221 21 H 4 S -0.670183 -0.922697 0.000000 0.000000 -0.060607 22 H 5 S 0.592183 -0.400973 0.000000 0.000000 -0.487221 23 H 5 S -0.670183 -0.922697 0.000000 0.000000 0.060607 21 22 23 2.5831 2.5831 4.6071 T2 T2 A1 1 C 1 S 0.000000 0.000000 -0.485154 2 C 1 S 0.000000 0.000000 2.969819 3 C 1 X 0.000000 0.000000 0.000000 4 C 1 Y 0.171587 0.000000 0.000000 5 C 1 Z 0.000000 0.171587 0.000000 6 C 1 S 0.000000 0.000000 2.388812 7 C 1 X 0.000000 0.000000 0.000000 8 C 1 Y 0.412232 0.000000 0.000000 9 C 1 Z 0.000000 0.412232 0.000000 10 C 1 XX 0.000000 0.000000 -1.878947 11 C 1 YY 0.000000 0.000000 -1.878947 12 C 1 ZZ 0.000000 0.000000 -1.878947 13 C 1 XY 0.000000 1.129073 0.000000 14 C 1 XZ 1.129073 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 16 H 2 S 0.487221 0.487221 0.128899 17 H 2 S -0.060607 -0.060607 -0.483238 18 H 3 S -0.487221 0.487221 0.128899 19 H 3 S 0.060607 -0.060607 -0.483238 20 H 4 S 0.487221 -0.487221 0.128899 21 H 4 S -0.060607 0.060607 -0.483238 22 H 5 S -0.487221 -0.487221 0.128899 23 H 5 S 0.060607 0.060607 -0.483238 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 77.07% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99642 1.98230 2 C 1 S 0.62508 0.35217 3 C 1 X 0.69182 0.62637 4 C 1 Y 0.69182 0.62637 5 C 1 Z 0.69182 0.62637 6 C 1 S 0.68812 0.35561 7 C 1 X 0.39747 0.51952 8 C 1 Y 0.39747 0.51952 9 C 1 Z 0.39747 0.51952 10 C 1 XX 0.01318 0.14763 11 C 1 YY 0.01318 0.14763 12 C 1 ZZ 0.01318 0.14763 13 C 1 XY 0.01394 0.02036 14 C 1 XZ 0.01394 0.02036 15 C 1 YZ 0.01394 0.02036 16 H 2 S 0.52131 0.48190 17 H 2 S 0.31398 0.36018 18 H 3 S 0.52131 0.48190 19 H 3 S 0.31398 0.36018 20 H 4 S 0.52131 0.48190 21 H 4 S 0.31398 0.36018 22 H 5 S 0.52131 0.48190 23 H 5 S 0.31398 0.36018 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.1075902 2 0.3878085 0.5252309 3 0.3878085 -0.0259152 0.5252309 4 0.3878085 -0.0259152 -0.0259152 0.5252309 5 0.3878085 -0.0259152 -0.0259152 -0.0259152 0.5252309 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.658824 -0.658824 6.631676 -0.631676 2 H 0.835294 0.164706 0.842081 0.157919 3 H 0.835294 0.164706 0.842081 0.157919 4 H 0.835294 0.164706 0.842081 0.157919 5 H 0.835294 0.164706 0.842081 0.157919 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.090 0.962 1 3 1.090 0.962 1 4 1.090 0.962 1 5 1.090 0.962 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.847 3.847 0.000 2 H 0.934 0.934 0.000 3 H 0.934 0.934 0.000 4 H 0.934 0.934 0.000 5 H 0.934 0.934 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 77.22% --------------------------- COUPLED CLUSTER CALCULATION --------------------------- CCTYP =CCSD(T) TOTAL NUMBER OF MOS = 23 NUMBER OF OCCUPIED MOS = 5 NUMBER OF FROZEN CORE MOS = 1 NUMBER OF FROZEN VIRTUAL MOS = 0 MAXIMUM CC ITERATIONS = 30 MAXIMUM DIIS ITERATIONS = 5 CONVERGENCE CRITERION FOR CC = 7 AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 1 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 23 TOTAL NUMBER OF MOLECULAR ORBITALS = 23 TOTAL NUMBER OF ATOMIC ORBITALS = 23 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 AO INTEGRALS WILL BE CALCULATED IN DIRECT MODE... EVALUATING THE FROZEN CORE ENERGY... ----- FROZEN CORE ENERGY = -36.2410968807 PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: # OF WORDS AVAILABLE = 2000000 # OF WORDS NEEDED = 247901 CHOOSING IN MEMORY PARTIAL TRANSFORMATION... DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 7719 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 76.54% ----------------------- COUPLED-CLUSTER PROGRAM ----------------------- ------------------------------------------------------- P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL ------------------------------------------------------- ***************************************************************** THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER OPTIONS: CCTYP = LCCD, CCD, CCSD, CCSD(T) P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002). CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). CCTYP = EOM-CCSD, CR-EOM P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). CCTYP = CR-CCL P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105-1 - 224105-10 (2005). CCTYP = CR-EOML P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); P. PIECUCH, J. R. GOUR, AND M. WLOCH, INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004). IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). ***************************************************************** THE FOLLOWING CALCULATIONS WILL BE PERFORMED: CCSD CCSD[T] CCSD(T) THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD(T) THE AVAILABLE REPLICATED MEMORY IS 2000000 WORDS. CONVERGENCE THRESHOLD: 1.0E-07 MAXIMUM NUMBER OF ITERATIONS: 30 MEMORY TO BE USED IN CC INTEGRAL SORTING IS 140808 WORDS. THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 59160 WORDS. 7719 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: 19 [IJ|KL] TYPE, 175 [AJ|KL] TYPE, 422 [AB|IJ] TYPE, 662 [IA|BJ] TYPE, 2921 [AB|CI] TYPE, 3520 [AB|CD] TYPE. TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES. ....... DONE WITH CC INTEGRAL PREPARATION ....... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 77.30% MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 51860 WORDS. ITER: 1 CCSD CORR. ENERGY: -0.1520040464 CONV.: -4.1058E-03 ITER: 2 CCSD CORR. ENERGY: -0.1554092663 CONV.: -1.6838E-03 ITER: 3 CCSD CORR. ENERGY: -0.1569009025 CONV.: -3.9261E-04 ITER: 4 CCSD CORR. ENERGY: -0.1569190003 CONV.: -7.2139E-03 ITER: 5 CCSD CORR. ENERGY: -0.1569212401 CONV.: -7.1972E-03 ITER: 6 CCSD CORR. ENERGY: -0.1569786332 CONV.: -6.7960E-03 ITER: 7 CCSD CORR. ENERGY: -0.1578090681 CONV.: -8.9769E-04 ITER: 8 CCSD CORR. ENERGY: -0.1579750525 CONV.: 2.6700E-04 ITER: 9 CCSD CORR. ENERGY: -0.1579395125 CONV.: 1.5857E-06 ITER: 10 CCSD CORR. ENERGY: -0.1579398450 CONV.: -5.5314E-07 ITER: 11 CCSD CORR. ENERGY: -0.1579398507 CONV.: -8.8605E-08 ITER: 12 CCSD CORR. ENERGY: -0.1579398559 CONV.: -8.8605E-08 THE CCSD ITERATIONS HAVE CONVERGED MBPT(2) CORRELATION ENERGY: -0.1374787655 CCSD CORRELATION ENERGY: -0.1579398559 T1 DIAGNOSTIC = 0.00724836 NORM OF THE T1 VECTOR= 0.02050145 NORM OF THE T2 VECTOR= 0.23474040 THE FIVE LARGEST T1 AMPLITUDES ARE: T1 AMPLITUDE IS -0.008308 FOR I= 4 -> A= 13 T1 AMPLITUDE IS -0.008308 FOR I= 3 -> A= 14 T1 AMPLITUDE IS -0.008308 FOR I= 5 -> A= 15 T1 AMPLITUDE IS 0.006301 FOR I= 4 -> A= 7 T1 AMPLITUDE IS 0.006301 FOR I= 5 -> A= 9 THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: T2 AMPLITUDE IS -0.027534 FOR I,J= 4 4 -> A,B= 7 7 T2 AMPLITUDE IS -0.027534 FOR I,J= 3 3 -> A,B= 8 8 T2 AMPLITUDE IS -0.027534 FOR I,J= 5 5 -> A,B= 9 9 T2 AMPLITUDE IS -0.021665 FOR I,J= 5 5 -> A,B= 12 12 T2 AMPLITUDE IS -0.021665 FOR I,J= 4 4 -> A,B= 11 11 PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. ....... DONE WITH CC AMPLITUDE ITERATIONS ....... STEP CPU TIME = 0.08 TOTAL CPU TIME = 1.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.8 SECONDS, CPU UTILIZATION IS 74.03% MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 46656 WORDS. SUMMARY OF RESULTS REFERENCE ENERGY: -40.1950733017 MBPT(2) ENERGY: -40.3325520672 CORR.E= -0.1374787655 CCSD ENERGY: -40.3530131577 CORR.E= -0.1579398559 CCSD[T] ENERGY: -40.3560656058 CORR.E= -0.1609923041 CCSD(T) ENERGY: -40.3558503489 CORR.E= -0.1607770472 THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT: COUPLED-CLUSTER ENERGY E( CCSD(T)) = -40.3558503489 ..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.8 SECONDS, CPU UTILIZATION IS 73.77% BASIS OPTIONS ------------- GBASIS=G3L IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= ------------------------------ SWAPPING BASIS SET TO G3L ------------------------------ ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 0.0000000000 0.0000000000 0.0000000000 H 1.0 1.1888349234 -1.1888349234 -1.1888349234 H 1.0 -1.1888349234 1.1888349234 -1.1888349234 H 1.0 -1.1888349234 -1.1888349234 1.1888349234 H 1.0 1.1888349234 1.1888349234 1.1888349234 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 H 3 H 4 H 5 H 1 C 0.0000000 1.0896408 * 1.0896408 * 1.0896408 * 1.0896408 * 2 H 1.0896408 * 0.0000000 1.7793759 * 1.7793759 * 1.7793759 * 3 H 1.0896408 * 1.7793759 * 0.0000000 1.7793759 * 1.7793759 * 4 H 1.0896408 * 1.7793759 * 1.7793759 * 0.0000000 1.7793759 * 5 H 1.0896408 * 1.7793759 * 1.7793759 * 1.7793759 * 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 C 1 S 1 4563.2400000 0.778201756666 1 S 2 682.0240000 1.448694805354 1 S 3 154.9730000 2.383089332216 1 S 4 44.4553000 3.200089012264 1 S 5 13.0290000 3.013004437644 1 S 6 1.8277300 0.247598632588 2 L 7 20.9642000 0.800628519340 2.573592215248 2 L 8 4.8033100 2.127419891437 2.408248222810 2 L 9 1.4593300 -0.002867910631 1.865281333534 3 L 10 0.4834560 0.413216645796 0.574627334294 4 L 11 0.1455850 0.167976127675 0.128184607047 5 L 12 0.0438000 0.068236332242 0.028561612717 6 D 13 1.2520000 2.439029379813 7 D 14 0.3130000 0.215581776747 8 F 15 0.8000000 0.891059942452 H 27 S 40 33.8650000 0.255069319973 27 S 41 5.0947900 0.460108662166 27 S 42 1.1587900 0.678321446492 28 S 43 0.3258400 0.307371353862 29 S 44 0.1027410 0.129335555758 30 S 45 0.0360000 0.058902939417 31 P 46 1.5000000 2.366214774340 32 P 47 0.3750000 0.418291628170 TOTAL NUMBER OF BASIS SET SHELLS = 32 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 79 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 = 5 THE NUCLEAR REPULSION ENERGY IS 13.4398195152 -------------------------------- THE POINT GROUP IS TD , ORDER=24 -------------------------------- -- 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 74 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 12 A2 = 0 E = 4 T1 = 3 T2 = 15 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.03 TOTAL CPU TIME = 1.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.8 SECONDS, CPU UTILIZATION IS 74.59% -------------------------------------------------- ----- G3(MP2) MP2/G3MP2LARGE -------------------------------------------------- ----------------------- 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 CODE = IMS 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 = 79 NUMBER OF BASIS FUNCTIONS = 79 **** EFFICIENCY NOTE **** THE MP2 TRANSFORMATION CANNOT USE SYMMETRY WHEN THE GROUP IS NON-ABELIAN. YOU MAY BE ABLE TO SPEED UP THIS RUN BY USING AN ABELIAN SUBGROUP IN $DATA. ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 74.19% ------------- 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 48935 WORDS. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 79 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 5 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 74 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A1 3=T2 4=T2 5=T2 6=T2 7=T2 8=T2 9=A1 10=A1 11=A1 12=A1 13=A1 14=A1 15=A1 ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 74.33% -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 73.94% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 13.4398195152 MAXIT = 30 NPUNCH= 1 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY MATRIX CONV= 2.00E-05 MEMORY REQUIRED FOR RHF ITERS= 100614 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 SCHWARZ INEQUALITY OVERHEAD: 3160 INTEGRALS, T= 0.00 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 1 0 0 -40.0942226338 -40.0942226338 0.121040376 0.740925426 706147 0 * * * INITIATING DIIS PROCEDURE * * * 2 1 0 -40.2064315893 -0.1122089555 0.017033536 0.042081008 706147 0 3 2 0 -40.2115421719 -0.0051105826 0.021242745 0.018714808 706147 0 4 3 0 -40.2121519664 -0.0006097945 0.003629694 0.002909138 706147 0 5 4 0 -40.2122020831 -0.0000501167 0.001272255 0.000616561 706066 1 6 5 0 -40.2122032393 -0.0000011562 0.000098552 0.000070112 705960 3 7 6 0 -40.2122032618 -0.0000000224 0.000008719 0.000006683 705857 11 8 7 0 -40.2122032620 -0.0000000003 0.000000803 0.000000578 705422 42 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.7 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -40.2122032620 AFTER 8 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.2055 -0.9426 -0.5448 -0.5448 -0.5448 A1 A1 T2 T2 T2 1 C 1 S 0.563318 -0.102794 0.000000 0.000000 0.000000 2 C 1 S 0.466444 -0.170695 0.000000 0.000000 0.000000 3 C 1 X 0.000000 0.000000 0.191306 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 0.191306 0.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.191306 6 C 1 S 0.004937 0.422382 0.000000 0.000000 0.000000 7 C 1 X 0.000000 0.000000 0.289183 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 0.289183 0.000000 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.289183 10 C 1 S 0.002562 0.243706 0.000000 0.000000 0.000000 11 C 1 X 0.000000 0.000000 0.183725 0.000000 0.000000 12 C 1 Y 0.000000 0.000000 0.000000 0.183725 0.000000 13 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.183725 14 C 1 S -0.000352 -0.005918 0.000000 0.000000 0.000000 15 C 1 X 0.000000 0.000000 -0.005452 0.000000 0.000000 16 C 1 Y 0.000000 0.000000 0.000000 -0.005452 0.000000 17 C 1 Z 0.000000 0.000000 0.000000 0.000000 -0.005452 18 C 1 XX 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 1 YY 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.018768 22 C 1 XZ 0.000000 0.000000 0.000000 0.018768 0.000000 23 C 1 YZ 0.000000 0.000000 0.018768 0.000000 0.000000 24 C 1 XX 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 1 YY 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.019820 28 C 1 XZ 0.000000 0.000000 0.000000 0.019820 0.000000 29 C 1 YZ 0.000000 0.000000 0.019820 0.000000 0.000000 30 C 1 XXX 0.000000 0.000000 -0.000018 0.000000 0.000000 31 C 1 YYY 0.000000 0.000000 0.000000 -0.000018 0.000000 32 C 1 ZZZ 0.000000 0.000000 0.000000 0.000000 -0.000018 33 C 1 XXY 0.000000 0.000000 0.000000 0.000012 0.000000 34 C 1 XXZ 0.000000 0.000000 0.000000 0.000000 0.000012 35 C 1 YYX 0.000000 0.000000 0.000012 0.000000 0.000000 36 C 1 YYZ 0.000000 0.000000 0.000000 0.000000 0.000012 37 C 1 ZZX 0.000000 0.000000 0.000012 0.000000 0.000000 38 C 1 ZZY 0.000000 0.000000 0.000000 0.000012 0.000000 39 C 1 XYZ 0.000593 0.007277 0.000000 0.000000 0.000000 40 H 2 S 0.000269 0.081615 0.101234 -0.101234 -0.101234 41 H 2 S -0.000774 0.112552 0.160694 -0.160694 -0.160694 42 H 2 S -0.000197 0.012061 0.070569 -0.070569 -0.070569 43 H 2 S 0.000089 0.002377 0.012249 -0.012249 -0.012249 44 H 2 X 0.000029 -0.004169 -0.001317 0.005796 0.005796 45 H 2 Y -0.000029 0.004169 0.005796 -0.001317 -0.005796 46 H 2 Z -0.000029 0.004169 0.005796 -0.005796 -0.001317 47 H 2 X 0.000226 -0.008800 0.000953 0.009822 0.009822 48 H 2 Y -0.000226 0.008800 0.009822 0.000953 -0.009822 49 H 2 Z -0.000226 0.008800 0.009822 -0.009822 0.000953 50 H 3 S 0.000269 0.081615 -0.101234 0.101234 -0.101234 51 H 3 S -0.000774 0.112552 -0.160694 0.160694 -0.160694 52 H 3 S -0.000197 0.012061 -0.070569 0.070569 -0.070569 53 H 3 S 0.000089 0.002377 -0.012249 0.012249 -0.012249 54 H 3 X -0.000029 0.004169 -0.001317 0.005796 -0.005796 55 H 3 Y 0.000029 -0.004169 0.005796 -0.001317 0.005796 56 H 3 Z -0.000029 0.004169 -0.005796 0.005796 -0.001317 57 H 3 X -0.000226 0.008800 0.000953 0.009822 -0.009822 58 H 3 Y 0.000226 -0.008800 0.009822 0.000953 0.009822 59 H 3 Z -0.000226 0.008800 -0.009822 0.009822 0.000953 60 H 4 S 0.000269 0.081615 -0.101234 -0.101234 0.101234 61 H 4 S -0.000774 0.112552 -0.160694 -0.160694 0.160694 62 H 4 S -0.000197 0.012061 -0.070569 -0.070569 0.070569 63 H 4 S 0.000089 0.002377 -0.012249 -0.012249 0.012249 64 H 4 X -0.000029 0.004169 -0.001317 -0.005796 0.005796 65 H 4 Y -0.000029 0.004169 -0.005796 -0.001317 0.005796 66 H 4 Z 0.000029 -0.004169 0.005796 0.005796 -0.001317 67 H 4 X -0.000226 0.008800 0.000953 -0.009822 0.009822 68 H 4 Y -0.000226 0.008800 -0.009822 0.000953 0.009822 69 H 4 Z 0.000226 -0.008800 0.009822 0.009822 0.000953 70 H 5 S 0.000269 0.081615 0.101234 0.101234 0.101234 71 H 5 S -0.000774 0.112552 0.160694 0.160694 0.160694 72 H 5 S -0.000197 0.012061 0.070569 0.070569 0.070569 73 H 5 S 0.000089 0.002377 0.012249 0.012249 0.012249 74 H 5 X 0.000029 -0.004169 -0.001317 -0.005796 -0.005796 75 H 5 Y 0.000029 -0.004169 -0.005796 -0.001317 -0.005796 76 H 5 Z 0.000029 -0.004169 -0.005796 -0.005796 -0.001317 77 H 5 X 0.000226 -0.008800 0.000953 -0.009822 -0.009822 78 H 5 Y 0.000226 -0.008800 -0.009822 0.000953 -0.009822 79 H 5 Z 0.000226 -0.008800 -0.009822 -0.009822 0.000953 6 7 8 9 10 0.0418 0.0772 0.0772 0.0772 0.1522 A1 T2 T2 T2 T2 1 C 1 S -0.018788 0.000000 0.000000 0.000000 0.000000 2 C 1 S -0.032180 0.000000 0.000000 0.000000 0.000000 3 C 1 X 0.000000 0.000000 -0.039576 0.000000 -0.009712 4 C 1 Y 0.000000 0.039576 0.000000 0.000000 0.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.039576 0.000000 6 C 1 S 0.101175 0.000000 0.000000 0.000000 0.000000 7 C 1 X 0.000000 0.000000 -0.017641 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0.000000 2.229690 0.000000 0.000000 9 C 1 Z 0.000000 0.000000 2.229690 0.000000 10 C 1 S 0.000000 0.000000 0.000000 -1.109717 11 C 1 X 0.876784 0.000000 0.000000 0.000000 12 C 1 Y 0.000000 0.876784 0.000000 0.000000 13 C 1 Z 0.000000 0.000000 0.876784 0.000000 14 C 1 S 0.000000 0.000000 0.000000 0.294761 15 C 1 X -0.225148 0.000000 0.000000 0.000000 16 C 1 Y 0.000000 -0.225148 0.000000 0.000000 17 C 1 Z 0.000000 0.000000 -0.225148 0.000000 18 C 1 XX 0.000000 0.000000 0.000000 0.000000 19 C 1 YY 0.000000 0.000000 0.000000 0.000000 20 C 1 ZZ 0.000000 0.000000 0.000000 0.000000 21 C 1 XY 0.000000 0.000000 0.828848 0.000000 22 C 1 XZ 0.000000 0.828848 0.000000 0.000000 23 C 1 YZ 0.828848 0.000000 0.000000 0.000000 24 C 1 XX 0.000000 0.000000 0.000000 0.000000 25 C 1 YY 0.000000 0.000000 0.000000 0.000000 26 C 1 ZZ 0.000000 0.000000 0.000000 0.000000 27 C 1 XY 0.000000 0.000000 1.157048 0.000000 28 C 1 XZ 0.000000 1.157048 0.000000 0.000000 29 C 1 YZ 1.157048 0.000000 0.000000 0.000000 30 C 1 XXX -0.736702 0.000000 0.000000 0.000000 31 C 1 YYY 0.000000 -0.736702 0.000000 0.000000 32 C 1 ZZZ 0.000000 0.000000 -0.736702 0.000000 33 C 1 XXY 0.000000 0.494195 0.000000 0.000000 34 C 1 XXZ 0.000000 0.000000 0.494195 0.000000 35 C 1 YYX 0.494195 0.000000 0.000000 0.000000 36 C 1 YYZ 0.000000 0.000000 0.494195 0.000000 37 C 1 ZZX 0.494195 0.000000 0.000000 0.000000 38 C 1 ZZY 0.000000 0.494195 0.000000 0.000000 39 C 1 XYZ 0.000000 0.000000 0.000000 -0.193906 40 H 2 S -0.391766 0.391766 0.391766 0.028490 41 H 2 S -1.235593 1.235593 1.235593 0.452406 42 H 2 S 0.124067 -0.124067 -0.124067 0.054758 43 H 2 S 0.098979 -0.098979 -0.098979 -0.057092 44 H 2 X 0.536388 -0.344584 -0.344584 -0.065772 45 H 2 Y -0.344584 0.536388 0.344584 0.065772 46 H 2 Z -0.344584 0.344584 0.536388 0.065772 47 H 2 X 0.005988 -0.114927 -0.114927 -0.102322 48 H 2 Y -0.114927 0.005988 0.114927 0.102322 49 H 2 Z -0.114927 0.114927 0.005988 0.102322 50 H 3 S 0.391766 -0.391766 0.391766 0.028490 51 H 3 S 1.235593 -1.235593 1.235593 0.452406 52 H 3 S -0.124067 0.124067 -0.124067 0.054758 53 H 3 S -0.098979 0.098979 -0.098979 -0.057092 54 H 3 X 0.536388 -0.344584 0.344584 0.065772 55 H 3 Y -0.344584 0.536388 -0.344584 -0.065772 56 H 3 Z 0.344584 -0.344584 0.536388 0.065772 57 H 3 X 0.005988 -0.114927 0.114927 0.102322 58 H 3 Y -0.114927 0.005988 -0.114927 -0.102322 59 H 3 Z 0.114927 -0.114927 0.005988 0.102322 60 H 4 S 0.391766 0.391766 -0.391766 0.028490 61 H 4 S 1.235593 1.235593 -1.235593 0.452406 62 H 4 S -0.124067 -0.124067 0.124067 0.054758 63 H 4 S -0.098979 -0.098979 0.098979 -0.057092 64 H 4 X 0.536388 0.344584 -0.344584 0.065772 65 H 4 Y 0.344584 0.536388 -0.344584 0.065772 66 H 4 Z -0.344584 -0.344584 0.536388 -0.065772 67 H 4 X 0.005988 0.114927 -0.114927 0.102322 68 H 4 Y 0.114927 0.005988 -0.114927 0.102322 69 H 4 Z -0.114927 -0.114927 0.005988 -0.102322 70 H 5 S -0.391766 -0.391766 -0.391766 0.028490 71 H 5 S -1.235593 -1.235593 -1.235593 0.452406 72 H 5 S 0.124067 0.124067 0.124067 0.054758 73 H 5 S 0.098979 0.098979 0.098979 -0.057092 74 H 5 X 0.536388 0.344584 0.344584 -0.065772 75 H 5 Y 0.344584 0.536388 0.344584 -0.065772 76 H 5 Z 0.344584 0.344584 0.536388 -0.065772 77 H 5 X 0.005988 0.114927 0.114927 -0.102322 78 H 5 Y 0.114927 0.005988 0.114927 -0.102322 79 H 5 Z 0.114927 0.114927 0.005988 -0.102322 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.73 TOTAL CPU TIME = 2.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 80.61% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -79.7392883807 TWO ELECTRON ENERGY = 26.0872656034 NUCLEAR REPULSION ENERGY = 13.4398195152 ------------------ TOTAL ENERGY = -40.2122032620 ELECTRON-ELECTRON POTENTIAL ENERGY = 26.0872656034 NUCLEUS-ELECTRON POTENTIAL ENERGY = -119.9057984298 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 13.4398195152 ------------------ TOTAL POTENTIAL ENERGY = -80.3787133112 TOTAL KINETIC ENERGY = 40.1665100492 VIRIAL RATIO (V/T) = 2.0011375948 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 2.001170 1.142708 1.021091 1.021091 1.021091 2 -0.000293 0.214323 0.244727 0.244727 0.244727 3 -0.000293 0.214323 0.244727 0.244727 0.244727 4 -0.000293 0.214323 0.244727 0.244727 0.244727 5 -0.000293 0.214323 0.244727 0.244727 0.244727 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.10312 1.04348 2 C 1 S 0.89106 0.90062 3 C 1 X 0.20221 0.17932 4 C 1 Y 0.20221 0.17932 5 C 1 Z 0.20221 0.17932 6 C 1 S 0.69857 0.24747 7 C 1 X 0.50128 0.28990 8 C 1 Y 0.50128 0.28990 9 C 1 Z 0.50128 0.28990 10 C 1 S 0.45697 0.18592 11 C 1 X 0.30608 0.29036 12 C 1 Y 0.30608 0.29036 13 C 1 Z 0.30608 0.29036 14 C 1 S -0.00769 0.03898 15 C 1 X -0.00478 0.04652 16 C 1 Y -0.00478 0.04652 17 C 1 Z -0.00478 0.04652 18 C 1 XX 0.00000 0.09437 19 C 1 YY 0.00000 0.09437 20 C 1 ZZ 0.00480 0.09437 21 C 1 XY 0.00480 0.00732 22 C 1 XZ 0.00480 0.00732 23 C 1 YZ 0.00000 0.00732 24 C 1 XX 0.00000 0.08649 25 C 1 YY 0.00000 0.08649 26 C 1 ZZ 0.01151 0.08649 27 C 1 XY 0.01151 0.05486 28 C 1 XZ 0.01151 0.05486 29 C 1 YZ 0.00000 0.05486 30 C 1 XXX 0.00000 0.16344 31 C 1 YYY 0.00000 0.16344 32 C 1 ZZZ 0.00000 0.16344 33 C 1 XXY 0.00000 0.10464 34 C 1 XXZ 0.00000 0.10464 35 C 1 YYX 0.00185 0.10464 36 C 1 YYZ 0.00000 0.10464 37 C 1 ZZX 0.00000 0.10464 38 C 1 ZZY 0.00000 0.10464 39 C 1 XYZ 0.00000 0.00693 40 H 2 S 0.26637 0.22203 41 H 2 S 0.52288 0.33733 42 H 2 S 0.11396 0.13547 43 H 2 S 0.00822 0.02427 44 H 2 X 0.00250 0.00264 45 H 2 Y 0.00250 0.00264 46 H 2 Z 0.00250 0.00264 47 H 2 X 0.00976 0.03357 48 H 2 Y 0.00976 0.03357 49 H 2 Z 0.00976 0.03357 50 H 3 S 0.26637 0.22203 51 H 3 S 0.52288 0.33733 52 H 3 S 0.11396 0.13547 53 H 3 S 0.00822 0.02427 54 H 3 X 0.00250 0.00264 55 H 3 Y 0.00250 0.00264 56 H 3 Z 0.00250 0.00264 57 H 3 X 0.00976 0.03357 58 H 3 Y 0.00976 0.03357 59 H 3 Z 0.00976 0.03357 60 H 4 S 0.26637 0.22203 61 H 4 S 0.52288 0.33733 62 H 4 S 0.11396 0.13547 63 H 4 S 0.00822 0.02427 64 H 4 X 0.00250 0.00264 65 H 4 Y 0.00250 0.00264 66 H 4 Z 0.00250 0.00264 67 H 4 X 0.00976 0.03357 68 H 4 Y 0.00976 0.03357 69 H 4 Z 0.00976 0.03357 70 H 5 S 0.26637 0.22203 71 H 5 S 0.52288 0.33733 72 H 5 S 0.11396 0.13547 73 H 5 S 0.00822 0.02427 74 H 5 X 0.00250 0.00264 75 H 5 Y 0.00250 0.00264 76 H 5 Z 0.00250 0.00264 77 H 5 X 0.00976 0.03357 78 H 5 Y 0.00976 0.03357 79 H 5 Z 0.00976 0.03357 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.5504595 2 0.4141729 0.6212616 3 0.4141729 -0.0290741 0.6212616 4 0.4141729 -0.0290741 -0.0290741 0.6212616 5 0.4141729 -0.0290741 -0.0290741 -0.0290741 0.6212616 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.207151 -0.207151 6.689042 -0.689042 2 H 0.948212 0.051788 0.827739 0.172261 3 H 0.948212 0.051788 0.827739 0.172261 4 H 0.948212 0.051788 0.827739 0.172261 5 H 0.948212 0.051788 0.827739 0.172261 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 C 3.14 3.01 0.05 0.00 0.00 0.00 0.00 6.21 2 H 0.91 0.04 0.00 0.00 0.00 0.00 0.00 0.95 3 H 0.91 0.04 0.00 0.00 0.00 0.00 0.00 0.95 4 H 0.91 0.04 0.00 0.00 0.00 0.00 0.00 0.95 5 H 0.91 0.04 0.00 0.00 0.00 0.00 0.00 0.95 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.090 0.994 1 3 1.090 0.994 1 4 1.090 0.994 1 5 1.090 0.994 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.977 3.977 0.000 2 H 0.990 0.990 0.000 3 H 0.990 0.990 0.000 4 H 0.990 0.990 0.000 5 H 0.990 0.990 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.7 SECONDS, CPU UTILIZATION IS 80.38% -------------------------- ----------------------------- RHF-MP2 ENERGY CALCULATION PROGRAM WRITTEN BY K.ISHIMURA -------------------------- ----------------------------- NUMBER OF OCCUPIED ORBITALS = 5 NUMBER OF CORRELATED OCCUPIED ORBITALS = 4 NUMBER OF VIRTUAL ORBITALS = 69 NUMBER OF BASIS FUNCTIONS = 79 NUMBER OF BASIS SHELLS = 32 AO-TRANSFORMED INTEGRAL THRESHOLD = 1.00E-09 HALF-TRANSFORMED INTEGRAL THRESHOLD = 4.05E-12 TOTAL DISK REQUIRED (ALL PROCESSORS)= 0 MBYTES DISK SPACE PER CORE= 0 MBYTES, USING P= 1 MEMORY REQUIRED FOR TRANSFORMATION OF 1ST THREE INDICES= 200832 MEMORY REQUIRED FOR 4TH INDEX TRANSF. AND MP2 ENERGY= 82578 BEGINNING MP2 INTEGRAL TRANSFORMATION... BEGINNING 1ST SHELL LOOP... BEGINNING 26TH SHELL LOOP... RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -40.2122032620 E(1)= 0.0 E(2)= -0.1920449411 E(MP2)= -40.4042482032 SPIN-COMPONENT-SCALED MP2 RESULTS ARE E(2S)= -0.1562535816 E(2T)= -0.0357913595 E(2ST)= -0.1994347511 = 6/5 * E(2S) + 1/3 * E(2T) SCS-MP2= -40.4116380131 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 2.68 TOTAL CPU TIME = 4.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.3 SECONDS, CPU UTILIZATION IS 90.07% STEP CPU TIME = 0.00 TOTAL CPU TIME = 4.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.3 SECONDS, CPU UTILIZATION IS 90.07% ---------------------------------------------------------------- DETAILS OF G3(MP2) CALCULATIONS ---------------------------------------------------------------- E(G3(MP2))@0K = E(CCSD(T)) + DE(BASIS) + ZPE(SCALED) + HLC E(G3(MP2))@298K = E(G3(MP2))@0K + (E(THERMAL) - ZPE) H(G3(MP2)) = E(G3(MP2))@298K + KT G(G3(MP2)) = H(G3(MP2)) - TDS E(CCSD(T)) = CCSD(T)/6-31G(D)//MP2/6-31G(D) FROZEN CORE DE(BASIS) = E(MP2/G3MP2LARGE) - E(MP2/6-31G(D)) FROZEN CORE GEOMETRY MP2/6-31G(D) CORE CORRELATION INCLUDED ZPE AND OTHER THERMAL CALCULATIONS AT HF/6-31G(D) HLCS USED ARE: A = 0.009170 B = 0.004455 HARTREE ---------------------------------------------------------------- SUMMARY OF G3(MP2) CALCULATIONS ---------------------------------------------------------------- MP2/6-31G(D) = -40.332552 CCSD(T)/6-31G(D) = -40.355850 MP2/G3MP2LARGE = -40.404248 BASIS CONTRIBUT = -0.071696 ZPE(HF/6-31G(D))= 0.042659 ZPE SCALE FACTOR = 0.892900 HLC = -0.036680 FREE ENERGY = 0.030480 THERMAL ENERGY = 0.050629 THERMAL ENTHALPY = 0.051573 ---------------------------------------------------------------- E(G3(MP2)) @ 0K = -40.421567 E(G3(MP2)) @298K = -40.418715 H(G3(MP2)) = -40.417771 G(G3(MP2)) = -40.438863 ---------------------------------------------------------------- ---------------------------------------------------------------- HEAT OF FORMATION (0K): -16.01 KCAL/MOL HEAT OF FORMATION (298K): -17.83 KCAL/MOL ---------------------------------------------------------------- HEATS OF FORMATIONS BASED ON NIST DATABASE FROM COMPUTATIONAL CHEMISTRY COMPARISON AND BENCHMARK DATABASE ---------------------------------------------------------------- STEP CPU TIME = 0.00 TOTAL CPU TIME = 4.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.3 SECONDS, CPU UTILIZATION IS 90.07% 1049661 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:31:41 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 4.270 + 0.558 = 4.829 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 84669 Jun 20 13:31 /mnt/disk2/nikita/scr/exam43.dat -rw-r--r-- 1 nikita 2501 Jun 20 13:31 /mnt/disk2/nikita/scr/exam43.F05 -rw-r--r-- 1 nikita 182048 Jun 20 13:31 /mnt/disk2/nikita/scr/exam43.F09 -rw-r--r-- 1 nikita 1636000 Jun 20 13:31 /mnt/disk2/nikita/scr/exam43.F10 -rw-r--r-- 1 nikita 33240 Jun 20 13:31 /mnt/disk2/nikita/scr/exam43.F18 -rw-r--r-- 1 nikita 388608 Jun 20 13:31 /mnt/disk2/nikita/scr/exam43.F70 -rw-r--r-- 1 nikita 420480 Jun 20 13:31 /mnt/disk2/nikita/scr/exam43.F71 -rw-r--r-- 1 nikita 2752704 Jun 20 13:31 /mnt/disk2/nikita/scr/exam43.F72 -rw-r--r-- 1 nikita 2304 Jun 20 13:31 /mnt/disk2/nikita/scr/exam43.F73 -rw-r--r-- 1 nikita 82944 Jun 20 13:31 /mnt/disk2/nikita/scr/exam43.F74 -rw-r--r-- 1 nikita 0 Jun 20 13:31 /mnt/disk2/nikita/scr/exam43.F75 -rw-r--r-- 1 nikita 0 Jun 20 13:31 /mnt/disk2/nikita/scr/exam43.F76 -rw-r--r-- 1 nikita 0 Jun 20 13:31 /mnt/disk2/nikita/scr/exam43.F77 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:31:44 EDT 2013 0.245u 0.151s 0:08.73 4.4% 0+0k 0+0io 0pf+0w