----- GAMESS execution script ----- This job is running on host at 土 8月 6 22:34:28 JST 2005 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-ブロック 使用 使用可 使用% マウント位置 /dev/hda8 71695228 60 68053236 1% /work1 Initiating 1 compute processes to run job d2_gms_4 Executable gamess.00.x will be run from directory /u1/pgm/gamess Working scratch directory on each host will be /work/user/scr Running gamess.00.x on as compute process 0 Running gamess.00.x on as data server 1 Process initiation completed. ****************************************************** * GAMESS VERSION = 20 JUN 2002 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * ******************* PC-UNIX VERSION ****************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: CHRISTINE AIKENS, ROB BELL, PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL CHOI, PAUL DAY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, MIKE PAK, JIM SHOEMAKER, TETSUYA TAKETSUGU, SIMON WEBB. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA ODENSE UNIVERSITY: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI EXECUTION OF GAMESS BEGUN Sat Aug 6 22:34:29 2005 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE MULT=1 MAXIT=100 COORD=ZMT INPUT CARD> MPLEVL=2 NZVAR=6 $END INPUT CARD> $BASIS GBASIS=n31 NGAUSS=6 NPFUNC=1 NDFUNC=1 DIFFSP=.T. $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DATA INPUT CARD>(HF)2 MP2/6-31G** OPTIMIZE INPUT CARD>CS INPUT CARD> INPUT CARD> F INPUT CARD> F 1 r1 INPUT CARD> H 1 r2 2 a1 INPUT CARD> H 2 r3 1 a2 3 180.0 INPUT CARD> INPUT CARD>r1 2.738 INPUT CARD>r2 0.9261 INPUT CARD>r3 0.9229 INPUT CARD>a1 7.3 INPUT CARD>a2 112.0 INPUT CARD> $END INPUT CARD> $ZMAT DLC=.T. AUTO=.T. NONVDW(1)=2,3 $END ..... DONE SETTING UP THE RUN ..... 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPLE NDFUNC= 1 DIFFSP= T NPFUNC= 1 DIFFS= F RUN TITLE --------- (HF)2 MP2/6-31G** OPTIMIZE THE POINT GROUP OF THE MOLECULE IS CS THE ORDER OF THE PRINCIPAL AXIS IS 0 YOUR FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7380000 H 1 0.9261000 2 7.3000 H 2 0.9229000 1 112.0000 3 180.0000 0 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 0.707 IYY= 74.370 IZZ= 75.077 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z F 9.0 -2.6473780556 -0.0191008797 0.0000000000 F 9.0 2.5256062229 0.0868777870 0.0000000000 H 1.0 -0.9164071096 0.2387807211 0.0000000000 H 1.0 3.2119147497 -1.5164358656 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7380000 * 0.9261000 * 3.2002461 2 F 2.7380000 * 0.0000000 1.8232080 * 0.9229000 * 3 H 0.9261000 * 1.8232080 * 0.0000000 2.3738674 * 4 H 3.2002461 0.9229000 * 2.3738674 * 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 F 1 S 1 7001.7130900 0.001819616901 1 S 2 1051.3660900 0.013916079607 1 S 3 239.2856900 0.068405324535 1 S 4 67.3974453 0.233185760119 1 S 5 21.5199573 0.471267439240 1 S 6 7.4031013 0.356618546182 2 L 7 20.8479528 -0.108506975109 0.071628724237 2 L 8 4.8083083 -0.146451658147 0.345912102697 2 L 9 1.3440699 1.128688581135 0.722469956367 3 L 10 0.3581514 1.000000000000 1.000000000000 4 L 11 0.1076000 1.000000000000 1.000000000000 5 D 12 0.8000000 1.000000000000 F 6 S 13 7001.7130900 0.001819616901 6 S 14 1051.3660900 0.013916079607 6 S 15 239.2856900 0.068405324535 6 S 16 67.3974453 0.233185760119 6 S 17 21.5199573 0.471267439240 6 S 18 7.4031013 0.356618546182 7 L 19 20.8479528 -0.108506975109 0.071628724237 7 L 20 4.8083083 -0.146451658147 0.345912102697 7 L 21 1.3440699 1.128688581135 0.722469956367 8 L 22 0.3581514 1.000000000000 1.000000000000 9 L 23 0.1076000 1.000000000000 1.000000000000 10 D 24 0.8000000 1.000000000000 H 11 S 25 18.7311370 0.033494604338 11 S 26 2.8253944 0.234726953484 11 S 27 0.6401217 0.813757326146 12 S 28 0.1612778 1.000000000000 13 P 29 1.1000000 1.000000000000 H 14 S 30 18.7311370 0.033494604338 14 S 31 2.8253944 0.234726953484 14 S 32 0.6401217 0.813757326146 15 S 33 0.1612778 1.000000000000 16 P 34 1.1000000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 16 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 48 NUMBER OF ELECTRONS = 20 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 10 NUMBER OF OCCUPIED ORBITALS (BETA ) = 10 TOTAL NUMBER OF ATOMS = 4 THE NUCLEAR REPULSION ENERGY IS 30.2814118197 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 2 CITYP =NONE CCTYP =NONE MULT = 1 ICHARG= 0 NZVAR = 6 COORD =ZMT ECP =NONE RELWFN=NONE LOCAL =NONE ISPHER= -1 NOSYM = 0 MAXIT = 100 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=POPLE QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 36000.0 SECONDS. COREFL=F KDIAG= 0 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F ----------------------- MP2 CONTROL INFORMATION ----------------------- NACORE = 2 NBCORE = 2 LMOMP2 = F AOINTS = DUP METHOD = 2 NWORD = 0 MP2PRP = F OSPT = NONE CUTOFF = 1.00E-09 NUMBER OF CORE -A- ORBITALS = 2 NUMBER OF CORE -B- ORBITALS = 2 NUMBER OF OCC. -A- ORBITALS = 10 NUMBER OF OCC. -B- ORBITALS = 10 NUMBER OF MOLECULAR ORBITALS = 48 NUMBER OF BASIS FUNCTIONS = 48 ----------------------------------------------- STATISTICS ON AUTOMATIC COORDINATE GENERATION ----------------------------------------------- NUMBER OF USER SPECIFIED BONDS 1 NUMBER OF BONDS 3 NUMBER OF ANGLES 2 NUMBER OF TORSIONS 1 NUMBER OF EXTRA COORD. 0 NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 NUMBER OF CONSTRAINED COORD. 0 TOTAL NUMBER OF PRIMITIVES 6 ----------------------------------------------- --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 1 3 2 1 2 3 3 1 2 4 4 2 1 3 2 5 2 3 2 4 6 3 1 3 2 4 INDEP./SYM. INTERNAL COORDINATES -------------------------------- CRD 1= 0.2690 ( 1) 0.4644 ( 2) 0.1752 ( 3) 0.4006 ( 4) 0.7217 ( 5) CRD 2= 0.4116 ( 1) 0.4341 ( 2) 0.3553 ( 3) -0.7071 ( 4) -0.1265 ( 5) CRD 3= 0.5434 ( 1) 0.2827 ( 2) -0.2480 ( 3) 0.4700 ( 4) -0.5851 ( 5) CRD 4= -0.2520 ( 1) 0.8492 ( 3) 0.3438 ( 4) -0.3115 ( 5) CRD 5= 0.6321 ( 1) -0.7181 ( 2) 0.2459 ( 3) 0.1542 ( 5) CRD 6= 1.0000 ( 6) THE DETERMINANT OF THE G MATRIX IS 10**( -1) -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 3 1.7500752 0.9261000 2 STRETCH 2 3 3.4453636 1.8232080 3 STRETCH 2 4 1.7440281 0.9229000 4 BEND 1 3 2 2.9495962 168.9994107 5 BEND 3 2 4 2.0193562 115.7005893 6 TORSION 1 3 2 4 0.0000000 0.0000000 ------------------------------------------ THE POINT GROUP IS CS , NAXIS= 0, ORDER= 2 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A' = 36 A'' = 12 ..... 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 100.00% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3292 2 0.0576 3 0.3313 4 0.1529 5 0.1530 6 0.2500 TRANSFORMING HESSIAN TO SYMMETRY COORDINATES PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 20 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 1NSERCH= 0 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4009322372 -0.0101077510 0.0000000000 F 9.0 1.3364933537 0.0459737484 0.0000000000 H 1.0 -0.4849417934 0.1263573251 0.0000000000 H 1.0 1.6996722120 -0.8024633600 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4009322372 -0.0101077510 0.0000000000 F 9.0 1.3364933537 0.0459737484 0.0000000000 H 1.0 -0.4849417934 0.1263573251 0.0000000000 H 1.0 1.6996722120 -0.8024633600 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 3 1.7500752 0.9261000 2 STRETCH 2 3 3.4453636 1.8232080 3 STRETCH 2 4 1.7440281 0.9229000 4 BEND 1 3 2 2.9495962 168.9994107 5 BEND 3 2 4 2.0193562 115.7005893 6 TORSION 1 3 2 4 0.0000000 0.0000000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 20416 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 10 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 3=A' 4=A' 5=A' 6=A' 7=A'' 8=A' 9=A'' 10=A' 11=A' 12=A' 13=A' 14=A' 15=A' 16=A' 17=A' 18=A' 19=A' 20=A' ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 60832 WORDS OF MEMORY. II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 3886 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC =12682 II,JST,KST,LST = 9 1 1 1 NREC = 3 INTLOC = 292 II,JST,KST,LST = 10 1 1 1 NREC = 4 INTLOC =12719 II,JST,KST,LST = 11 1 1 1 NREC = 8 INTLOC = 9581 II,JST,KST,LST = 12 1 1 1 NREC = 9 INTLOC =10501 II,JST,KST,LST = 13 1 1 1 NREC = 10 INTLOC =12978 II,JST,KST,LST = 14 1 1 1 NREC = 14 INTLOC = 8364 II,JST,KST,LST = 15 1 1 1 NREC = 15 INTLOC =14570 II,JST,KST,LST = 16 1 1 1 NREC = 17 INTLOC = 9536 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 314881 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 30.2814118197 MAXIT = 100 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-06 SOSCF WILL OPTIMIZE 380 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 48320 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -199.534141335 -199.534141335 0.181901788 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -200.034116527 -0.499975192 0.042779936 0.045251944 3 2 0 -200.052984413 -0.018867886 0.016533334 0.012117603 4 3 0 -200.054348970 -0.001364557 0.007278498 0.004576977 5 4 0 -200.054480393 -0.000131423 0.001372846 0.001510212 6 5 0 -200.054491075 -0.000010682 0.000364528 0.000236986 7 6 0 -200.054491886 -0.000000811 0.000145715 0.000045642 8 7 0 -200.054491926 -0.000000040 0.000011825 0.000005099 9 8 0 -200.054491926 0.000000000 0.000004898 0.000001545 10 9 0 -200.054491926 0.000000000 0.000001214 0.000000520 11 10 0 -200.054491926 0.000000000 0.000000291 0.000000252 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -200.0544919262 AFTER 11 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -26.3610 -26.2873 -1.6526 -1.5785 -0.8205 A' A' A' A' A' 1 F 1 S -0.000051 0.994247 -0.013108 -0.223449 0.015081 2 F 1 S -0.000012 0.016834 0.032547 0.535028 -0.035400 3 F 1 X -0.000024 0.000959 0.006401 0.063258 0.105860 4 F 1 Y -0.000003 0.000139 0.000701 0.009015 0.018451 5 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 F 1 S -0.000024 0.011348 0.018486 0.399493 -0.055480 7 F 1 X 0.000032 -0.000451 0.001072 0.025663 0.057475 8 F 1 Y -0.000011 -0.000068 -0.000142 0.003074 0.010040 9 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 F 1 S 0.000340 -0.000721 0.000254 0.038314 -0.021944 11 F 1 X 0.000188 0.000318 0.000081 0.008451 -0.000350 12 F 1 Y 0.000061 0.000056 0.000360 0.001485 0.001044 13 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 14 F 1 XX 0.000008 -0.005468 0.002602 0.034026 0.003216 15 F 1 YY 0.000003 -0.005333 0.002211 0.029453 -0.002657 16 F 1 ZZ 0.000005 -0.005330 0.002207 0.029275 -0.002757 17 F 1 XY -0.000001 -0.000023 0.000007 0.000695 0.001146 18 F 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 19 F 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 F 2 S 0.994235 0.000083 -0.223294 0.014992 -0.048270 21 F 2 S 0.016785 0.000131 0.536395 -0.038395 0.117617 22 F 2 X 0.000336 -0.000021 0.020465 -0.005820 -0.262294 23 F 2 Y -0.000926 -0.000004 -0.059142 0.004695 0.479622 24 F 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 25 F 2 S 0.011487 -0.000428 0.394684 -0.023552 0.177985 26 F 2 X -0.000256 0.000049 0.001000 -0.004741 -0.163458 27 F 2 Y 0.000507 -0.000031 -0.020658 0.001614 0.281775 28 F 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 29 F 2 S -0.000796 0.000190 0.029320 0.001467 0.049836 30 F 2 X 0.000184 -0.000096 0.004733 -0.002641 -0.007625 31 F 2 Y -0.000338 0.000011 -0.006763 0.000225 0.016600 32 F 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 33 F 2 XX -0.005389 0.000120 0.032644 -0.002378 0.011331 34 F 2 YY -0.005529 0.000153 0.032670 -0.003801 -0.013230 35 F 2 ZZ -0.005376 0.000124 0.029322 -0.003536 0.011279 36 F 2 XY 0.000076 -0.000017 -0.001490 0.000356 0.010961 37 F 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 38 F 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 3 S -0.000030 0.000392 0.014159 0.131181 0.063796 40 H 3 S -0.000317 -0.000636 0.005735 -0.019187 0.047731 41 H 3 X -0.000091 0.000171 -0.001099 -0.027805 -0.004493 42 H 3 Y 0.000012 0.000026 -0.000342 -0.004102 -0.000308 43 H 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 4 S 0.000421 -0.000043 0.132659 -0.010068 -0.260662 45 H 4 S -0.000485 -0.000002 -0.007238 -0.000758 -0.119546 46 H 4 X 0.000059 0.000008 -0.011407 0.000975 0.011714 47 H 4 Y -0.000126 -0.000029 0.026585 -0.001749 -0.030845 48 H 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 -0.7539 -0.6977 -0.6890 -0.6259 -0.6258 A' A'' A' A' A'' 1 F 1 S 0.046479 0.000000 0.018140 -0.000224 0.000000 2 F 1 S -0.120173 0.000000 -0.044234 0.003058 0.000000 3 F 1 X 0.473265 0.000000 0.273961 -0.104412 0.000000 4 F 1 Y 0.060393 0.000000 0.073846 0.648582 0.000000 5 F 1 Z 0.000000 0.029724 0.000000 0.000000 0.657512 6 F 1 S -0.152558 0.000000 -0.069695 -0.005023 0.000000 7 F 1 X 0.281935 0.000000 0.164606 -0.072657 0.000000 8 F 1 Y 0.035538 0.000000 0.046195 0.437485 0.000000 9 F 1 Z 0.000000 0.019593 0.000000 0.000000 0.443001 10 F 1 S -0.047332 0.000000 -0.024459 -0.003727 0.000000 11 F 1 X 0.022181 0.000000 0.015811 -0.012307 0.000000 12 F 1 Y 0.001956 0.000000 0.007332 0.075034 0.000000 13 F 1 Z 0.000000 0.003779 0.000000 0.000000 0.077772 14 F 1 XX 0.011589 0.000000 0.007154 -0.004844 0.000000 15 F 1 YY -0.014209 0.000000 -0.004396 0.006220 0.000000 16 F 1 ZZ -0.014681 0.000000 -0.004932 0.001420 0.000000 17 F 1 XY 0.003731 0.000000 0.003569 0.020652 0.000000 18 F 1 XZ 0.000000 0.001243 0.000000 0.000000 0.021392 19 F 1 YZ 0.000000 0.000093 0.000000 0.000000 0.002814 20 F 2 S 0.019475 0.000000 0.002151 -0.000054 0.000000 21 F 2 S -0.051860 0.000000 0.001821 -0.000063 0.000000 22 F 2 X -0.205986 0.000000 0.547361 -0.034428 0.000000 23 F 2 Y -0.234877 0.000000 0.220768 -0.021916 0.000000 24 F 2 Z 0.000000 0.660934 0.000000 0.000000 -0.036849 25 F 2 S -0.063906 0.000000 -0.019330 0.001009 0.000000 26 F 2 X -0.143026 0.000000 0.375172 -0.023953 0.000000 27 F 2 Y -0.148160 0.000000 0.148523 -0.014587 0.000000 28 F 2 Z 0.000000 0.443056 0.000000 0.000000 -0.026686 29 F 2 S -0.004430 0.000000 -0.016495 -0.025105 0.000000 30 F 2 X -0.025209 0.000000 0.061860 -0.004225 0.000000 31 F 2 Y -0.019826 0.000000 0.027202 0.015869 0.000000 32 F 2 Z 0.000000 0.070591 0.000000 0.000000 0.001800 33 F 2 XX -0.005250 0.000000 0.010028 -0.001175 0.000000 34 F 2 YY 0.004645 0.000000 -0.007043 0.000668 0.000000 35 F 2 ZZ -0.007458 0.000000 0.004219 0.000320 0.000000 36 F 2 XY 0.004972 0.000000 -0.015331 0.000178 0.000000 37 F 2 XZ 0.000000 0.004776 0.000000 0.000000 -0.001183 38 F 2 YZ 0.000000 -0.020217 0.000000 0.000000 0.001078 39 H 3 S 0.232450 0.000000 0.111209 -0.001516 0.000000 40 H 3 S 0.093630 0.000000 0.057394 0.010376 0.000000 41 H 3 X -0.027442 0.000000 -0.020012 -0.002849 0.000000 42 H 3 Y -0.005165 0.000000 -0.000774 0.019762 0.000000 43 H 3 Z 0.000000 0.002708 0.000000 0.000000 0.020067 44 H 4 S 0.062715 0.000000 0.005897 0.003058 0.000000 45 H 4 S 0.026422 0.000000 0.010811 0.026256 0.000000 46 H 4 X -0.010381 0.000000 0.016427 -0.001746 0.000000 47 H 4 Y 0.003818 0.000000 0.007166 0.000182 0.000000 48 H 4 Z 0.000000 0.020417 0.000000 0.000000 -0.001221 11 12 13 14 15 0.1516 0.2312 0.2673 0.2694 0.3206 A' A' A' A'' A' 1 F 1 S -0.035647 0.070909 -0.019524 0.000000 -0.050488 2 F 1 S -0.000629 -0.000604 0.007238 0.000000 -0.060790 3 F 1 X 0.088341 -0.081567 -0.008972 0.000000 -0.057845 4 F 1 Y -0.005017 -0.042889 -0.109875 0.000000 -0.071696 5 F 1 Z 0.000000 0.000000 0.000000 -0.118597 0.000000 6 F 1 S 0.384684 -0.769151 0.177394 0.000000 0.737640 7 F 1 X 0.052572 0.048740 -0.100966 0.000000 -0.115886 8 F 1 Y -0.011658 -0.051659 -0.215232 0.000000 -0.148121 9 F 1 Z 0.000000 0.000000 0.000000 -0.226926 0.000000 10 F 1 S -0.696833 1.448944 -0.464406 0.000000 0.057413 11 F 1 X -0.267043 0.262120 0.054201 0.000000 0.913484 12 F 1 Y -0.020832 0.178136 0.413669 0.000000 0.459894 13 F 1 Z 0.000000 0.000000 0.000000 0.491712 0.000000 14 F 1 XX -0.047821 0.097847 -0.032873 0.000000 -0.084192 15 F 1 YY -0.034550 0.069924 -0.017120 0.000000 -0.075683 16 F 1 ZZ -0.034183 0.069410 -0.016791 0.000000 -0.076110 17 F 1 XY -0.000803 0.006539 -0.000019 0.000000 -0.001884 18 F 1 XZ 0.000000 0.000000 0.000000 0.002983 0.000000 19 F 1 YZ 0.000000 0.000000 0.000000 -0.000199 0.000000 20 F 2 S -0.095218 0.001732 0.036723 0.000000 -0.000017 21 F 2 S -0.027473 -0.004581 0.008458 0.000000 -0.029710 22 F 2 X 0.040369 0.154873 -0.087248 0.000000 0.047940 23 F 2 Y -0.167335 -0.117063 -0.118861 0.000000 0.122258 24 F 2 Z 0.000000 0.000000 0.000000 -0.183403 0.000000 25 F 2 S 1.179253 -0.008018 -0.417544 0.000000 0.009534 26 F 2 X 0.113473 0.271324 -0.187132 0.000000 0.132975 27 F 2 Y -0.256020 -0.249461 -0.283264 0.000000 0.259560 28 F 2 Z 0.000000 0.000000 0.000000 -0.391241 0.000000 29 F 2 S -0.881540 0.273179 -0.107713 0.000000 -1.389267 30 F 2 X -0.084815 -0.721582 0.478186 0.000000 -1.053987 31 F 2 Y 0.179546 0.420249 1.034817 0.000000 0.569010 32 F 2 Z 0.000000 0.000000 0.000000 0.980666 0.000000 33 F 2 XX -0.112678 0.009311 0.040726 0.000000 -0.019322 34 F 2 YY -0.096406 0.010877 0.059575 0.000000 -0.020157 35 F 2 ZZ -0.106772 -0.006334 0.041599 0.000000 -0.015865 36 F 2 XY -0.003765 -0.010484 -0.009715 0.000000 -0.002001 37 F 2 XZ 0.000000 0.000000 0.000000 -0.004621 0.000000 38 F 2 YZ 0.000000 0.000000 0.000000 0.003705 0.000000 39 H 3 S -0.036685 0.052217 0.007195 0.000000 -0.011240 40 H 3 S 0.404863 -0.954055 0.467503 0.000000 -1.179280 41 H 3 X -0.019715 0.035287 -0.014890 0.000000 -0.001450 42 H 3 Y -0.004262 0.008758 0.002444 0.000000 0.004978 43 H 3 Z 0.000000 0.000000 0.000000 0.006183 0.000000 44 H 4 S -0.101592 -0.050122 0.011479 0.000000 0.081269 45 H 4 S -0.486472 -0.216828 0.550290 0.000000 1.811727 46 H 4 X -0.002650 0.001558 0.010837 0.000000 -0.010581 47 H 4 Y 0.003092 -0.006508 -0.006558 0.000000 0.005134 48 H 4 Z 0.000000 0.000000 0.000000 0.007455 0.000000 16 17 18 19 20 0.3280 0.3607 0.3841 0.4491 0.4963 A' A'' A' A' A' 1 F 1 S 0.040645 0.000000 -0.004166 -0.005588 -0.069228 2 F 1 S 0.046065 0.000000 -0.014443 -0.137260 -0.031206 3 F 1 X 0.090790 0.000000 -0.022026 -0.242323 0.206624 4 F 1 Y -0.094789 0.000000 0.121628 -0.051004 0.013457 5 F 1 Z 0.000000 -0.171863 0.000000 0.000000 0.000000 6 F 1 S -0.579634 0.000000 0.082549 0.318866 1.114427 7 F 1 X 0.188859 0.000000 -0.044446 -0.377103 0.572861 8 F 1 Y -0.203042 0.000000 0.336930 -0.117659 0.008513 9 F 1 Z 0.000000 -0.423960 0.000000 0.000000 0.000000 10 F 1 S -0.399082 0.000000 -0.801187 -2.922250 -0.290492 11 F 1 X -1.259825 0.000000 -0.504944 -1.492668 -0.759341 12 F 1 Y 0.370329 0.000000 -1.076852 0.003361 0.203994 13 F 1 Z 0.000000 1.153529 0.000000 0.000000 0.000000 14 F 1 XX 0.070135 0.000000 -0.009037 -0.054431 -0.038547 15 F 1 YY 0.060201 0.000000 -0.009424 -0.074047 -0.080894 16 F 1 ZZ 0.059534 0.000000 -0.012261 -0.073266 -0.079639 17 F 1 XY 0.000391 0.000000 0.012373 -0.001635 -0.001287 18 F 1 XZ 0.000000 -0.009469 0.000000 0.000000 0.000000 19 F 1 YZ 0.000000 -0.000792 0.000000 0.000000 0.000000 20 F 2 S -0.009124 0.000000 0.024854 0.025961 0.051259 21 F 2 S -0.031506 0.000000 -0.032659 -0.057730 0.148729 22 F 2 X -0.053799 0.000000 -0.003590 0.174614 -0.006931 23 F 2 Y 0.117879 0.000000 0.029549 -0.021898 -0.016959 24 F 2 Z 0.000000 0.102688 0.000000 0.000000 0.000000 25 F 2 S 0.157690 0.000000 -0.251950 -0.199826 -1.065017 26 F 2 X -0.081868 0.000000 0.018982 0.294834 0.232807 27 F 2 Y 0.271472 0.000000 0.007342 -0.045433 -0.117172 28 F 2 Z 0.000000 0.258702 0.000000 0.000000 0.000000 29 F 2 S -1.577419 0.000000 -1.750545 1.088714 2.748568 30 F 2 X -0.233672 0.000000 -0.708523 -0.164268 -1.220357 31 F 2 Y 0.439618 0.000000 1.698340 -0.711934 -0.436045 32 F 2 Z 0.000000 -0.774984 0.000000 0.000000 0.000000 33 F 2 XX -0.025099 0.000000 0.007086 0.015258 0.076031 34 F 2 YY -0.032135 0.000000 0.025027 -0.001720 0.132871 35 F 2 ZZ -0.025180 0.000000 0.004341 0.000752 0.124073 36 F 2 XY -0.001902 0.000000 -0.004859 -0.008602 0.000111 37 F 2 XZ 0.000000 -0.007657 0.000000 0.000000 0.000000 38 F 2 YZ 0.000000 -0.001838 0.000000 0.000000 0.000000 39 H 3 S 0.009107 0.000000 0.021649 0.186770 -0.144603 40 H 3 S 1.269780 0.000000 0.809568 3.151468 -1.913348 41 H 3 X -0.000719 0.000000 -0.002535 0.001607 0.012977 42 H 3 Y 0.004617 0.000000 0.000584 -0.000463 0.001093 43 H 3 Z 0.000000 0.004794 0.000000 0.000000 0.000000 44 H 4 S 0.093121 0.000000 0.081797 -0.029687 -0.017992 45 H 4 S 1.709260 0.000000 2.491934 -1.123846 -1.139536 46 H 4 X -0.001747 0.000000 -0.001912 0.004407 -0.012230 47 H 4 Y 0.009896 0.000000 -0.003208 -0.004916 -0.027622 48 H 4 Z 0.000000 -0.008932 0.000000 0.000000 0.000000 21 22 23 24 25 1.1447 1.3641 1.7219 1.7275 1.7482 A' A' A'' A' A' 1 F 1 S 0.001386 -0.017196 0.000000 0.004523 0.000717 2 F 1 S 0.044793 0.216629 0.000000 0.064856 -0.085723 3 F 1 X 0.026599 0.312756 0.000000 -0.032294 -0.038423 4 F 1 Y -0.001963 0.054455 0.000000 -0.029851 -0.086406 5 F 1 Z 0.000000 0.000000 -0.120259 0.000000 0.000000 6 F 1 S -0.099260 -0.578976 0.000000 -0.118663 0.125398 7 F 1 X -0.025963 -0.378705 0.000000 0.068451 -0.049178 8 F 1 Y 0.011436 -0.061315 0.000000 0.029149 0.095350 9 F 1 Z 0.000000 0.000000 0.153366 0.000000 0.000000 10 F 1 S -0.073051 -2.134070 0.000000 0.010317 -0.342470 11 F 1 X -0.051519 -1.085233 0.000000 -0.042996 -0.156615 12 F 1 Y -0.103524 -0.193593 0.000000 0.053864 -0.105891 13 F 1 Z 0.000000 0.000000 0.006048 0.000000 0.000000 14 F 1 XX 0.004961 -0.357797 0.000000 0.044558 -0.014488 15 F 1 YY 0.025210 0.174753 0.000000 0.027247 -0.023903 16 F 1 ZZ 0.019079 0.184692 0.000000 0.028216 -0.042734 17 F 1 XY 0.016083 -0.084275 0.000000 -0.033148 0.088910 18 F 1 XZ 0.000000 0.000000 -0.034585 0.000000 0.000000 19 F 1 YZ 0.000000 0.000000 -0.000167 0.000000 0.000000 20 F 2 S -0.002728 0.004266 0.000000 -0.010249 -0.043215 21 F 2 S 0.520162 -0.209194 0.000000 -0.324604 -0.563542 22 F 2 X 0.172334 0.053780 0.000000 -0.328311 -0.725200 23 F 2 Y -0.413409 0.019101 0.000000 -0.730106 0.187521 24 F 2 Z 0.000000 0.000000 -0.866811 0.000000 0.000000 25 F 2 S -1.088271 0.359269 0.000000 0.521582 1.374202 26 F 2 X -0.149913 0.166057 0.000000 0.289025 1.200545 27 F 2 Y 0.379413 -0.068129 0.000000 1.383012 -0.656053 28 F 2 Z 0.000000 0.000000 1.182613 0.000000 0.000000 29 F 2 S -1.602397 -0.516582 0.000000 0.237544 -0.541144 30 F 2 X -0.381196 0.312423 0.000000 -0.158664 -0.667572 31 F 2 Y 0.929142 -0.091554 0.000000 -0.774000 0.374432 32 F 2 Z 0.000000 0.000000 -0.576102 0.000000 0.000000 33 F 2 XX 0.223008 -0.033177 0.000000 -0.089816 -0.073421 34 F 2 YY -0.100320 -0.070592 0.000000 -0.193624 -0.479937 35 F 2 ZZ 0.296527 -0.076045 0.000000 -0.193691 -0.078392 36 F 2 XY 0.199820 -0.033950 0.000000 -0.238305 0.002220 37 F 2 XZ 0.000000 0.000000 0.094517 0.000000 0.000000 38 F 2 YZ 0.000000 0.000000 -0.262949 0.000000 0.000000 39 H 3 S -0.020521 -1.091579 0.000000 -0.013375 0.015170 40 H 3 S 0.158016 4.056176 0.000000 -0.083217 0.256260 41 H 3 X -0.013584 -0.290014 0.000000 0.012987 -0.059522 42 H 3 Y 0.012371 -0.032525 0.000000 0.042518 0.052178 43 H 3 Z 0.000000 0.000000 0.009516 0.000000 0.000000 44 H 4 S -0.907122 -0.036057 0.000000 0.497686 -0.551576 45 H 4 S 2.937722 -0.084217 0.000000 -0.502498 0.456167 46 H 4 X -0.127423 0.044570 0.000000 0.079095 0.200023 47 H 4 Y 0.298749 -0.007450 0.000000 0.225485 -0.084276 48 H 4 Z 0.000000 0.000000 0.235636 0.000000 0.000000 26 27 28 29 30 1.7765 1.7821 1.8169 1.8485 1.8591 A' A'' A' A'' A' 1 F 1 S -0.008064 0.000000 -0.063319 0.000000 -0.053525 2 F 1 S -0.147709 0.000000 -1.166609 0.000000 -0.931609 3 F 1 X 0.109912 0.000000 0.731025 0.000000 -0.186202 4 F 1 Y -0.837604 0.000000 0.132581 0.000000 0.070768 5 F 1 Z 0.000000 -0.858888 0.000000 0.095505 0.000000 6 F 1 S 0.289467 0.000000 2.329853 0.000000 2.023389 7 F 1 X -0.173911 0.000000 -1.500562 0.000000 0.380872 8 F 1 Y 1.120296 0.000000 -0.260060 0.000000 -0.065247 9 F 1 Z 0.000000 1.157332 0.000000 -0.166089 0.000000 10 F 1 S -0.264931 0.000000 -0.662520 0.000000 -0.567210 11 F 1 X -0.022691 0.000000 0.597980 0.000000 -0.171458 12 F 1 Y -0.541099 0.000000 0.104629 0.000000 0.059799 13 F 1 Z 0.000000 -0.564040 0.000000 0.077600 0.000000 14 F 1 XX -0.150124 0.000000 -0.478795 0.000000 -0.452843 15 F 1 YY 0.015696 0.000000 -0.536909 0.000000 -0.323873 16 F 1 ZZ -0.049073 0.000000 -0.540165 0.000000 -0.292823 17 F 1 XY 0.254488 0.000000 0.015285 0.000000 -0.147780 18 F 1 XZ 0.000000 0.295250 0.000000 0.052297 0.000000 19 F 1 YZ 0.000000 0.041282 0.000000 0.011575 0.000000 20 F 2 S 0.010418 0.000000 -0.004713 0.000000 -0.066256 21 F 2 S 0.110335 0.000000 -0.104321 0.000000 -1.045912 22 F 2 X 0.019790 0.000000 -0.000934 0.000000 -0.138209 23 F 2 Y -0.029792 0.000000 -0.039979 0.000000 -0.190523 24 F 2 Z 0.000000 0.073518 0.000000 -0.424528 0.000000 25 F 2 S -0.280767 0.000000 0.223661 0.000000 2.314236 26 F 2 X 0.004497 0.000000 0.027172 0.000000 0.280053 27 F 2 Y 0.109646 0.000000 0.078970 0.000000 0.313951 28 F 2 Z 0.000000 -0.091930 0.000000 0.782626 0.000000 29 F 2 S 0.150145 0.000000 -0.123022 0.000000 -0.793220 30 F 2 X 0.065914 0.000000 0.078442 0.000000 -0.088556 31 F 2 Y -0.083371 0.000000 -0.092151 0.000000 -0.009724 32 F 2 Z 0.000000 0.078894 0.000000 -0.311310 0.000000 33 F 2 XX -0.071011 0.000000 -0.074526 0.000000 -0.677300 34 F 2 YY 0.170006 0.000000 -0.031574 0.000000 -0.192485 35 F 2 ZZ 0.042147 0.000000 -0.021798 0.000000 -0.405576 36 F 2 XY 0.070925 0.000000 -0.015656 0.000000 0.441671 37 F 2 XZ 0.000000 -0.009164 0.000000 -0.301852 0.000000 38 F 2 YZ 0.000000 0.051175 0.000000 0.561637 0.000000 39 H 3 S -0.055487 0.000000 0.425885 0.000000 -0.185956 40 H 3 S 0.316862 0.000000 0.151975 0.000000 0.194852 41 H 3 X -0.061955 0.000000 -0.243880 0.000000 0.039855 42 H 3 Y 0.234665 0.000000 -0.028534 0.000000 -0.092088 43 H 3 Z 0.000000 0.249987 0.000000 0.091124 0.000000 44 H 4 S 0.086123 0.000000 0.025349 0.000000 -0.074927 45 H 4 S -0.172538 0.000000 -0.088279 0.000000 0.281855 46 H 4 X -0.109485 0.000000 -0.003834 0.000000 -0.305649 47 H 4 Y -0.029695 0.000000 0.008938 0.000000 -0.105289 48 H 4 Z 0.000000 -0.038789 0.000000 -0.409461 0.000000 31 32 33 34 35 1.9198 1.9290 1.9539 2.0227 2.0926 A' A'' A' A' A'' 1 F 1 S 0.028037 0.000000 0.032206 -0.069177 0.000000 2 F 1 S 0.560008 0.000000 0.581974 -1.222811 0.000000 3 F 1 X 0.193350 0.000000 0.036446 -0.185337 0.000000 4 F 1 Y -0.318687 0.000000 0.316685 -0.057255 0.000000 5 F 1 Z 0.000000 -0.415593 0.000000 0.000000 0.103637 6 F 1 S -1.125630 0.000000 -1.247010 2.828581 0.000000 7 F 1 X -0.154409 0.000000 0.009965 0.598377 0.000000 8 F 1 Y 0.588890 0.000000 -0.588424 0.130932 0.000000 9 F 1 Z 0.000000 0.765821 0.000000 0.000000 -0.194596 10 F 1 S 1.522017 0.000000 1.069475 -0.178650 0.000000 11 F 1 X 0.807035 0.000000 0.453397 0.020150 0.000000 12 F 1 Y -0.185536 0.000000 0.308666 -0.023193 0.000000 13 F 1 Z 0.000000 -0.305730 0.000000 0.000000 0.133292 14 F 1 XX 0.326519 0.000000 0.130494 -0.621734 0.000000 15 F 1 YY 0.119251 0.000000 0.343550 -0.334898 0.000000 16 F 1 ZZ 0.200810 0.000000 0.194355 -0.333279 0.000000 17 F 1 XY -0.269596 0.000000 0.540829 -0.034608 0.000000 18 F 1 XZ 0.000000 -0.612358 0.000000 0.000000 0.180075 19 F 1 YZ 0.000000 -0.095502 0.000000 0.000000 0.042380 20 F 2 S -0.088159 0.000000 -0.067794 -0.018165 0.000000 21 F 2 S -1.485992 0.000000 -1.221033 -0.290420 0.000000 22 F 2 X 0.304275 0.000000 0.225420 0.236255 0.000000 23 F 2 Y -0.013742 0.000000 -0.062725 0.062554 0.000000 24 F 2 Z 0.000000 0.003688 0.000000 0.000000 -0.042120 25 F 2 S 3.313307 0.000000 2.688407 0.583638 0.000000 26 F 2 X -0.578227 0.000000 -0.398748 -0.477035 0.000000 27 F 2 Y -0.048363 0.000000 0.126934 -0.137197 0.000000 28 F 2 Z 0.000000 -0.006180 0.000000 0.000000 0.080265 29 F 2 S -1.466309 0.000000 -0.754871 0.111579 0.000000 30 F 2 X 0.223655 0.000000 0.319584 -0.072423 0.000000 31 F 2 Y 0.395615 0.000000 -0.168397 0.127203 0.000000 32 F 2 Z 0.000000 0.104643 0.000000 0.000000 -0.066697 33 F 2 XX -0.266077 0.000000 -0.443660 -0.400606 0.000000 34 F 2 YY -0.806692 0.000000 -0.540328 -0.407137 0.000000 35 F 2 ZZ -0.623227 0.000000 -0.384524 0.467006 0.000000 36 F 2 XY 0.061344 0.000000 0.057005 -0.388198 0.000000 37 F 2 XZ 0.000000 0.138846 0.000000 0.000000 0.893972 38 F 2 YZ 0.000000 0.195713 0.000000 0.000000 0.389285 39 H 3 S 0.282654 0.000000 0.203854 -0.072620 0.000000 40 H 3 S -1.499491 0.000000 -0.823456 -1.062073 0.000000 41 H 3 X 0.193311 0.000000 0.036454 0.127820 0.000000 42 H 3 Y -0.231813 0.000000 0.311931 0.035083 0.000000 43 H 3 Z 0.000000 -0.403384 0.000000 0.000000 0.027808 44 H 4 S -0.131105 0.000000 -0.003919 -0.037962 0.000000 45 H 4 S 0.658318 0.000000 -0.105231 0.104501 0.000000 46 H 4 X 0.098563 0.000000 -0.046174 0.143673 0.000000 47 H 4 Y 0.055553 0.000000 0.010081 0.070858 0.000000 48 H 4 Z 0.000000 -0.083738 0.000000 0.000000 -0.002670 36 37 38 39 40 2.1564 2.1564 2.2386 2.8505 2.9398 A' A'' A' A' A' 1 F 1 S 0.001413 0.000000 -0.060383 0.000798 -0.009094 2 F 1 S 0.024886 0.000000 -1.136873 -0.125481 -0.308212 3 F 1 X 0.000756 0.000000 -0.081023 -0.115176 -0.171551 4 F 1 Y 0.004178 0.000000 0.023993 -0.022936 -0.057672 5 F 1 Z 0.000000 -0.005291 0.000000 0.000000 0.000000 6 F 1 S -0.062095 0.000000 2.820181 0.147777 0.560810 7 F 1 X -0.012245 0.000000 0.610133 0.137847 0.250426 8 F 1 Y -0.009292 0.000000 0.001800 0.045144 0.200940 9 F 1 Z 0.000000 0.010093 0.000000 0.000000 0.000000 10 F 1 S -0.007862 0.000000 0.079374 0.045097 -0.127502 11 F 1 X -0.006583 0.000000 0.071083 0.018986 -0.086484 12 F 1 Y 0.003874 0.000000 0.140089 -0.046926 -0.013068 13 F 1 Z 0.000000 -0.007337 0.000000 0.000000 0.000000 14 F 1 XX -0.005473 0.000000 -0.656324 0.098485 0.044227 15 F 1 YY -0.841685 0.000000 -0.190534 -0.085725 -0.093046 16 F 1 ZZ 0.871020 0.000000 -0.191569 -0.092211 -0.196395 17 F 1 XY 0.146400 0.000000 0.130056 0.039411 0.425832 18 F 1 XZ 0.000000 -0.152678 0.000000 0.000000 0.000000 19 F 1 YZ 0.000000 0.988150 0.000000 0.000000 0.000000 20 F 2 S -0.000019 0.000000 0.013378 -0.023796 0.008783 21 F 2 S -0.003443 0.000000 0.203735 -0.813397 0.067522 22 F 2 X -0.002470 0.000000 0.053733 -0.107246 0.145764 23 F 2 Y -0.006592 0.000000 0.049596 0.395373 -0.076919 24 F 2 Z 0.000000 0.007834 0.000000 0.000000 0.000000 25 F 2 S 0.007947 0.000000 -0.607872 1.431627 -0.159718 26 F 2 X 0.006131 0.000000 -0.155865 0.121385 -0.450531 27 F 2 Y 0.015908 0.000000 -0.101407 -0.652967 -0.016606 28 F 2 Z 0.000000 -0.015358 0.000000 0.000000 0.000000 29 F 2 S -0.006048 0.000000 1.117572 -0.904379 0.163420 30 F 2 X 0.011478 0.000000 -0.526594 -0.075268 0.036494 31 F 2 Y -0.019812 0.000000 -0.071434 0.449226 -0.033619 32 F 2 Z 0.000000 0.013666 0.000000 0.000000 0.000000 33 F 2 XX -0.019290 0.000000 0.766914 -0.427351 -0.307159 34 F 2 YY 0.001110 0.000000 0.032432 0.397538 0.395267 35 F 2 ZZ 0.014885 0.000000 -0.580022 -0.597623 0.043259 36 F 2 XY -0.003155 0.000000 0.068702 -0.420193 0.525448 37 F 2 XZ 0.000000 -0.012679 0.000000 0.000000 0.000000 38 F 2 YZ 0.000000 -0.005617 0.000000 0.000000 0.000000 39 H 3 S -0.002529 0.000000 0.112626 -0.114092 -0.286217 40 H 3 S 0.050630 0.000000 -2.101408 0.039974 0.013202 41 H 3 X -0.006612 0.000000 0.263643 -0.124986 -0.151972 42 H 3 Y 0.000232 0.000000 0.051173 -0.057141 -0.460765 43 H 3 Z 0.000000 -0.001305 0.000000 0.000000 0.000000 44 H 4 S 0.004464 0.000000 -0.005182 -0.997314 0.131381 45 H 4 S -0.013613 0.000000 -0.270294 1.014319 -0.139995 46 H 4 X -0.004760 0.000000 0.107280 -0.114189 0.876773 47 H 4 Y -0.000781 0.000000 0.061679 0.525649 0.238639 48 H 4 Z 0.000000 0.000285 0.000000 0.000000 0.000000 41 42 43 44 45 2.9775 3.0430 3.0538 3.1161 3.9635 A'' A' A'' A' A' 1 F 1 S 0.000000 -0.010386 0.000000 0.001846 -0.000718 2 F 1 S 0.000000 -0.567836 0.000000 -0.470618 0.072856 3 F 1 X 0.000000 -0.313205 0.000000 -0.269202 -0.032546 4 F 1 Y 0.000000 -0.081100 0.000000 0.030901 -0.005235 5 F 1 Z -0.003083 0.000000 0.081908 0.000000 0.000000 6 F 1 S 0.000000 1.011515 0.000000 0.806277 -0.261804 7 F 1 X 0.000000 0.612555 0.000000 0.578675 -0.274173 8 F 1 Y 0.000000 0.267389 0.000000 -0.287712 -0.051480 9 F 1 Z 0.015492 0.000000 -0.429153 0.000000 0.000000 10 F 1 S 0.000000 -0.204384 0.000000 0.061533 0.059271 11 F 1 X 0.000000 -0.153822 0.000000 -0.040635 0.085334 12 F 1 Y 0.000000 -0.054003 0.000000 0.091913 0.002624 13 F 1 Z -0.002793 0.000000 0.071723 0.000000 0.000000 14 F 1 XX 0.000000 0.353920 0.000000 0.469224 -0.232543 15 F 1 YY 0.000000 -0.289302 0.000000 -0.395375 0.052416 16 F 1 ZZ 0.000000 -0.396050 0.000000 -0.235015 0.064900 17 F 1 XY 0.000000 0.473964 0.000000 -0.550438 -0.077133 18 F 1 XZ 0.035081 0.000000 -0.848488 0.000000 0.000000 19 F 1 YZ 0.004966 0.000000 -0.127213 0.000000 0.000000 20 F 2 S 0.000000 0.020027 0.000000 0.030292 -0.212594 21 F 2 S 0.000000 -0.040781 0.000000 -0.107619 -0.601338 22 F 2 X 0.000000 0.116324 0.000000 0.196485 0.163006 23 F 2 Y 0.000000 -0.109279 0.000000 -0.031824 -0.370236 24 F 2 Z 0.072842 0.000000 0.036801 0.000000 0.000000 25 F 2 S 0.000000 -0.049301 0.000000 -0.028367 3.439619 26 F 2 X 0.000000 -0.031923 0.000000 -0.394785 0.569588 27 F 2 Y 0.000000 0.135472 0.000000 -0.035182 -1.350306 28 F 2 Z -0.413388 0.000000 -0.066247 0.000000 0.000000 29 F 2 S 0.000000 0.073682 0.000000 0.303553 -0.261131 30 F 2 X 0.000000 -0.007319 0.000000 0.038792 0.053212 31 F 2 Y 0.000000 0.005679 0.000000 -0.117387 0.067053 32 F 2 Z 0.052447 0.000000 -0.023080 0.000000 0.000000 33 F 2 XX 0.000000 0.504495 0.000000 0.221795 -0.920154 34 F 2 YY 0.000000 -0.292798 0.000000 0.082287 0.439880 35 F 2 ZZ 0.000000 0.006911 0.000000 -0.015863 -1.206816 36 F 2 XY 0.000000 -0.326718 0.000000 0.154851 -0.818308 37 F 2 XZ -0.343926 0.000000 0.060149 0.000000 0.000000 38 F 2 YZ 0.796620 0.000000 0.039741 0.000000 0.000000 39 H 3 S 0.000000 -0.717897 0.000000 -0.428046 0.334612 40 H 3 S 0.000000 0.076083 0.000000 -0.422445 0.104607 41 H 3 X 0.000000 -0.256915 0.000000 -0.377732 -0.195825 42 H 3 Y 0.000000 -0.469392 0.000000 0.838079 0.011158 43 H 3 Z -0.041856 0.000000 1.069576 0.000000 0.000000 44 H 4 S 0.000000 0.031907 0.000000 0.061128 -1.961469 45 H 4 S 0.000000 -0.042972 0.000000 -0.270618 -0.464901 46 H 4 X 0.000000 -0.445505 0.000000 0.250643 0.571951 47 H 4 Y 0.000000 -0.343950 0.000000 -0.010302 -1.360197 48 H 4 Z 1.070332 0.000000 0.060154 0.000000 0.000000 46 47 48 4.2140 4.9436 4.9851 A' A' A' 1 F 1 S -0.104860 -0.140438 -0.723983 2 F 1 S -0.507277 -0.498533 -2.270127 3 F 1 X 0.350696 -0.140365 -0.165404 4 F 1 Y 0.058540 -0.017241 -0.017410 5 F 1 Z 0.000000 0.000000 0.000000 6 F 1 S 2.663556 1.755960 9.307453 7 F 1 X 1.867287 0.033613 0.214407 8 F 1 Y 0.247421 -0.027026 0.000622 9 F 1 Z 0.000000 0.000000 0.000000 10 F 1 S 0.344095 0.408213 -1.129069 11 F 1 X -0.036917 0.390094 0.024909 12 F 1 Y 0.034843 0.062899 0.067956 13 F 1 Z 0.000000 0.000000 0.000000 14 F 1 XX 1.262764 -0.637746 -2.984564 15 F 1 YY -0.785379 -0.599596 -2.909980 16 F 1 ZZ -0.827455 -0.589094 -2.907023 17 F 1 XY 0.346329 -0.042093 -0.012975 18 F 1 XZ 0.000000 0.000000 0.000000 19 F 1 YZ 0.000000 0.000000 0.000000 20 F 2 S -0.084120 -0.673154 0.146952 21 F 2 S -0.207751 -2.066740 0.446334 22 F 2 X -0.003430 -0.000537 0.038090 23 F 2 Y -0.009257 0.191163 -0.027350 24 F 2 Z 0.000000 0.000000 0.000000 25 F 2 S 0.999734 8.163005 -1.907724 26 F 2 X -0.005740 -0.447029 -0.061622 27 F 2 Y -0.192886 0.525343 -0.073295 28 F 2 Z 0.000000 0.000000 0.000000 29 F 2 S 0.297306 -1.461162 0.936427 30 F 2 X -0.278755 0.154871 -0.371651 31 F 2 Y 0.050478 -0.036832 -0.023587 32 F 2 Z 0.000000 0.000000 0.000000 33 F 2 XX -0.321354 -2.649764 0.691574 34 F 2 YY -0.175431 -3.210574 0.603830 35 F 2 ZZ -0.388569 -2.628110 0.512059 36 F 2 XY -0.075623 0.284500 -0.037182 37 F 2 XZ 0.000000 0.000000 0.000000 38 F 2 YZ 0.000000 0.000000 0.000000 39 H 3 S -2.068490 0.137945 0.183802 40 H 3 S -1.502444 -0.708138 -1.101270 41 H 3 X 1.627865 -0.338383 -0.224851 42 H 3 Y 0.283138 0.017525 -0.008074 43 H 3 Z 0.000000 0.000000 0.000000 44 H 4 S -0.238983 0.737364 -0.076992 45 H 4 S -0.039275 0.190633 -0.138729 46 H 4 X 0.097089 -0.277263 0.071490 47 H 4 Y -0.087852 0.680296 -0.080153 48 H 4 Z 0.000000 0.000000 0.000000 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.22 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 125.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- # CORE ORBITALS = 2 # OCCUPIED ORBITALS = 8 # MOLECULAR ORBITALS = 48 # BASIS FUNCTIONS = 48 MEMORY REQUIREMENTS FOR MP2 TRANSFORMATION MINIMUM= 95306 WORDS, USING 1 ORBITAL PER PASS MAXIMUM= 492570 WORDS, USING ONLY 1 AO INTEGRAL PASS EACH ADDITIONAL 56752 WORDS REDUCES PASS COUNT BY 1. MP2 ENERGY/GRADIENT TEI TRANSFORMATION # OF WORDS AVAILABLE = 999964 # OF WORDS USED = 493179 # OF ORBITALS/PASS = 8 # OF INTEGRAL PASSES = 1 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 PASS # 1 TOOK 0.35 SECONDS. RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -200.0544919262 E(1)= 0.0 E(2)= -0.3848781287 E(MP2)= -200.4393700550 DONE WITH -MP2- GRADIENT TEI TRANFORMATION 23040 NON-ZERO [IJ|AB] INTEGRALS WRITTEN TO FILE 15 70836 NON-ZERO [AI|BJ] INTEGRALS WRITTEN TO FILE 9 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.36 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 118.75% ------------------------------------------------- SCF PROPERTIES...FOR THE UNPERTURBED WAVEFUNCTION ------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -340.4873392132 TWO ELECTRON ENERGY = 109.7665573385 NUCLEAR REPULSION ENERGY = 30.2814118197 ------------------ TOTAL ENERGY = -200.4393700550 ELECTRON-ELECTRON POTENTIAL ENERGY = 109.7665573385 NUCLEUS-ELECTRON POTENTIAL ENERGY = -539.8874646895 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 30.2814118197 ------------------ TOTAL POTENTIAL ENERGY = -399.8394955313 TOTAL KINETIC ENERGY = 199.4001254763 VIRIAL RATIO (V/T) = 2.0052118552 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -120.1844735091 BARE H ENERGY= -340.4873392132 ELECTRONIC ENERGY = -230.3359063612 KINETIC ENERGY= 199.4001254763 N-N REPULSION= 30.2814118197 TOTAL ENERGY= -200.0544945414 SIGMA PART(1+2)= -208.2828136324 (K,V1,2)= 186.8935630502 -485.9217423081 90.7453656255 PI PART(1+2)= -22.0530927287 (K,V1,2)= 12.5065624261 -53.9657223814 19.4060672266 SIGMA SKELETON, ERROR= -178.0014018127 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000009 2.000070 0.006588 1.864711 0.062926 2 2.000050 0.000005 1.848374 0.009595 1.530371 3 -0.000010 -0.000075 0.004260 0.124848 0.037213 4 -0.000049 0.000000 0.140777 0.000846 0.369490 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.186249 0.004880 0.380993 1.981308 1.984031 2 0.491589 1.984366 1.562096 0.008697 0.005599 3 0.298975 0.000171 0.047980 0.010443 0.010337 4 0.023187 0.010583 0.008931 -0.000448 0.000033 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 F 1 S 1.99495 1.97786 2 F 1 S 0.99488 0.83848 3 F 1 X 0.95010 0.87360 4 F 1 Y 1.17139 1.12760 5 F 1 Z 1.17777 1.13461 6 F 1 S 0.78443 0.46854 7 F 1 X 0.57673 0.59178 8 F 1 Y 0.73231 0.70462 9 F 1 Z 0.73554 0.70724 10 F 1 S 0.05355 0.10935 11 F 1 X 0.02621 0.10714 12 F 1 Y 0.07190 0.12687 13 F 1 Z 0.07429 0.12702 14 F 1 XX 0.04571 0.16039 15 F 1 YY 0.03961 0.15251 16 F 1 ZZ 0.03950 0.15250 17 F 1 XY 0.00159 0.00116 18 F 1 XZ 0.00129 0.00052 19 F 1 YZ 0.00002 0.00001 20 F 2 S 1.99492 1.97784 21 F 2 S 0.99638 0.83816 22 F 2 X 1.13508 1.08926 23 F 2 Y 0.97570 0.90463 24 F 2 Z 1.18823 1.14507 25 F 2 S 0.77780 0.46960 26 F 2 X 0.71773 0.68393 27 F 2 Y 0.59234 0.60212 28 F 2 Z 0.73371 0.70410 29 F 2 S 0.04232 0.10680 30 F 2 X 0.05767 0.11850 31 F 2 Y 0.03291 0.10935 32 F 2 Z 0.06678 0.12008 33 F 2 XX 0.04329 0.15405 34 F 2 YY 0.04317 0.15773 35 F 2 ZZ 0.03887 0.15122 36 F 2 XY 0.00258 0.00409 37 F 2 XZ 0.00009 0.00002 38 F 2 YZ 0.00115 0.00047 39 H 3 S 0.42564 0.37131 40 H 3 S 0.05153 0.13739 41 H 3 X 0.03553 0.08373 42 H 3 Y 0.01093 0.03160 43 H 3 Z 0.01051 0.03032 44 H 4 S 0.43159 0.37832 45 H 4 S 0.06602 0.12994 46 H 4 X 0.01420 0.03803 47 H 4 Y 0.03092 0.06998 48 H 4 Z 0.01062 0.03054 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 1 9.2333238 2 -0.0056955 9.1874937 3 0.2438810 0.0050917 0.2867403 4 0.0002553 0.2538520 -0.0015715 0.3008159 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 F 9.471765 -0.471765 9.361805 -0.361805 2 F 9.440742 -0.440742 9.337030 -0.337030 3 H 0.534142 0.465858 0.654350 0.345650 4 H 0.553352 0.446648 0.646815 0.353185 ------------------------------- 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 3 0.926 0.761 2 4 0.923 0.800 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 F 0.763 0.763 0.000 2 F 0.824 0.824 0.000 3 H 0.782 0.782 0.000 4 H 0.799 0.799 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) 3.262520 -1.638642 0.000000 3.650916 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 120.31% --------------------- CPHF FOR MP2 GRADIENT --------------------- -MP2- LAGRANGIAN TOOK = 0.010 SECONDS ..... SOLVING CPHF IN THE AO BASIS ..... MAXIMUM Z-VECTOR ERROR= 5.911291E-04 ..... INITIATING DIIS PROCEDURE ..... MAXIMUM Z-VECTOR ERROR= 4.056665E-04 MAXIMUM Z-VECTOR ERROR= 1.440919E-04 MAXIMUM Z-VECTOR ERROR= 3.693036E-05 MAXIMUM Z-VECTOR ERROR= 4.876862E-06 MAXIMUM Z-VECTOR ERROR= 3.807308E-07 MAXIMUM Z-VECTOR ERROR= 1.176171E-07 MAXIMUM Z-VECTOR ERROR= 1.606701E-08 MAXIMUM Z-VECTOR ERROR= 3.086326E-09 MAXIMUM Z-VECTOR ERROR= 5.313116E-10 MAXIMUM Z-VECTOR ERROR= 1.207316E-10 MAXIMUM Z-VECTOR ERROR= 2.594949E-11 ..... 12 UMP2 DIIS ITERATIONS CARRIED OUT ..... -MP2- CPHF EQUATIONS TOOK = 0.220 SECONDS -MP2- W2(OCC,OCC) TOOK = 0.020 SECONDS ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.26 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 107.29% MP2 NATURAL ORBITAL OCCUPATION NUMBERS ARE 2.0000 2.0000 1.9901 1.9900 1.9770 1.9770 1.9761 1.9759 1.9710 1.9696 0.0258 0.0229 0.0182 0.0177 0.0165 0.0152 0.0086 0.0082 0.0041 0.0041 0.0038 0.0038 0.0038 0.0038 0.0035 0.0035 0.0035 0.0035 0.0006 0.0005 0.0004 0.0004 0.0003 0.0003 0.0003 0.0003 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000-0.0001-0.0001-0.0002-0.0002 THERE ARE 19.8268 ELECTRONS IN PRINCIPAL MP2 NATURAL ORBITALS. THERE ARE 0.1732 ELECTRONS IN SECONDARY MP2 NATURAL ORBITALS. THE MP2 NATURAL ORBITALS HAVE BEEN PUNCHED. ----------------------------------------------- MP2 PROPERTIES...FOR THE 1ST ORDER WAVEFUNCTION ----------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -339.5870418301 TWO ELECTRON ENERGY = 108.8662599554 NUCLEAR REPULSION ENERGY = 30.2814118197 ------------------ TOTAL ENERGY = -200.4393700550 ELECTRON-ELECTRON POTENTIAL ENERGY = 108.8662599554 NUCLEUS-ELECTRON POTENTIAL ENERGY = -538.9533498402 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 30.2814118197 ------------------ TOTAL POTENTIAL ENERGY = -399.8056780651 TOTAL KINETIC ENERGY = 199.3663080101 VIRIAL RATIO (V/T) = 2.0053823640 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -119.7995953804 BARE H ENERGY= -339.5870418301 ELECTRONIC ENERGY = -229.6933186053 KINETIC ENERGY= 199.3663080101 N-N REPULSION= 30.2814118197 TOTAL ENERGY= -199.4119067855 SIGMA PART(1+2)= -207.8704009233 (K,V1,2)= 186.9988445670 -485.4795527995 90.6103073092 PI PART(1+2)= -21.8229176820 (K,V1,2)= 12.3674634431 -53.4737970408 19.2834159156 SIGMA SKELETON, ERROR= -177.5889891035 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000009 2.000070 0.006588 1.864711 0.062926 2 2.000050 0.000005 1.848374 0.009595 1.530371 3 -0.000010 -0.000075 0.004260 0.124848 0.037213 4 -0.000049 0.000000 0.140777 0.000846 0.369490 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.186249 0.004880 0.380993 1.981308 1.984031 2 0.491589 1.984366 1.562096 0.008697 0.005599 3 0.298975 0.000171 0.047980 0.010443 0.010337 4 0.023187 0.010583 0.008931 -0.000448 0.000033 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 F 1 S 1.99491 1.97784 2 F 1 S 0.99237 0.84012 3 F 1 X 0.95304 0.87385 4 F 1 Y 1.14912 1.10335 5 F 1 Z 1.15518 1.11005 6 F 1 S 0.79540 0.46732 7 F 1 X 0.54533 0.57599 8 F 1 Y 0.71920 0.69939 9 F 1 Z 0.72307 0.70255 10 F 1 S 0.06293 0.11395 11 F 1 X 0.02839 0.11309 12 F 1 Y 0.09835 0.14838 13 F 1 Z 0.10151 0.14874 14 F 1 XX 0.04268 0.16112 15 F 1 YY 0.03652 0.15334 16 F 1 ZZ 0.03637 0.15335 17 F 1 XY 0.00527 0.00476 18 F 1 XZ 0.00499 0.00406 19 F 1 YZ 0.00350 0.00348 20 F 2 S 1.99489 1.97782 21 F 2 S 0.99357 0.83978 22 F 2 X 1.11637 1.06840 23 F 2 Y 0.97535 0.90175 24 F 2 Z 1.16524 1.12039 25 F 2 S 0.79037 0.46877 26 F 2 X 0.70163 0.67723 27 F 2 Y 0.56436 0.58681 28 F 2 Z 0.72357 0.70100 29 F 2 S 0.05244 0.11083 30 F 2 X 0.08041 0.13462 31 F 2 Y 0.04064 0.11789 32 F 2 Z 0.09264 0.14062 33 F 2 XX 0.04015 0.15481 34 F 2 YY 0.04013 0.15844 35 F 2 ZZ 0.03562 0.15216 36 F 2 XY 0.00611 0.00797 37 F 2 XZ 0.00364 0.00354 38 F 2 YZ 0.00481 0.00398 39 H 3 S 0.43511 0.37551 40 H 3 S 0.06612 0.14217 41 H 3 X 0.03314 0.08162 42 H 3 Y 0.01241 0.03311 43 H 3 Z 0.01210 0.03188 44 H 4 S 0.43903 0.38111 45 H 4 S 0.07584 0.13385 46 H 4 X 0.01505 0.03898 47 H 4 Y 0.02896 0.06811 48 H 4 Z 0.01217 0.03213 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 1 9.2387977 2 -0.0094811 9.1970501 3 0.2183500 0.0053391 0.3371291 4 0.0004731 0.2290200 -0.0019380 0.3434968 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 F 9.448140 -0.448140 9.354738 -0.354738 2 F 9.421928 -0.421928 9.326810 -0.326810 3 H 0.558880 0.441120 0.664284 0.335716 4 H 0.571052 0.428948 0.654168 0.345832 ------------------------------- 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 3 0.926 0.741 2 4 0.923 0.778 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 F 1.043 0.740 0.304 2 F 1.108 0.805 0.303 3 H 0.808 0.768 0.040 4 H 0.816 0.777 0.039 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 3.165536 -1.576049 0.000000 3.536177 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 107.29% FORMING NON-SEPARABLE PART OF THE MP2 2ND ORDER DENSITY MATRIX... 240755 -2DM- ELEMENTS WRITTEN ON FILE 16 ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.09 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 116.67% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 117.71% ---------------------- GRADIENT OF THE ENERGY ---------------------- MP2 MEMORY ALLOCATION FOR 2E- GRADIENT INTEGRALS. ( 8 OCCUPIED MO-S) MINIMUM MEMORY = 196759 (ONE OCCUPIED MO/DERIVATIVE INTEGRAL PASS) MAXIMUM MEMORY = 591895 (ALL OCCUPIED MO-S IN A SINGLE PASS) MEMORY USED = 591895, WITH 1 DERIVATIVE PASSES, 8 MO-S/PASS THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 8992 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.41 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 96.25% NSERCH= 0 ENERGY= -200.4393701 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 0.0073736 0.0012089 0.0000000 2 F 9.0 0.0027825 -0.0068797 0.0000000 3 H 1.0 -0.0065704 -0.0015335 0.0000000 4 H 1.0 -0.0035857 0.0072044 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 SYM.CRD. 2.6539589 -0.0043003 2 SYM.CRD. 0.2617071 -0.0063169 3 SYM.CRD. 0.8980816 -0.0017376 4 SYM.CRD. 0.7779695 -0.0046342 5 SYM.CRD. -0.2964788 -0.0062311 6 TORSION 1 3 2 4 0.0000000 0.0000000 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0073736 RMS GRADIENT = 0.0042933 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.036519 RADIUS OF STEP TAKEN= 0.03652 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00003948 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 1NSERCH= 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4110787757 -0.0101665410 0.0000000000 F 9.0 1.3455956837 0.0464306811 0.0000000000 H 1.0 -0.4832792978 0.1285262522 0.0000000000 H 1.0 1.7176939787 -0.8121376338 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4110787757 -0.0101665410 0.0000000000 F 9.0 1.3455956837 0.0464306811 0.0000000000 H 1.0 -0.4832792978 0.1285262522 0.0000000000 H 1.0 1.7176939787 -0.8121376338 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 3 1.7727680 0.9381085 2 STRETCH 2 3 3.4595528 1.8307166 3 STRETCH 2 4 1.7682794 0.9357332 4 BEND 1 3 2 2.9483472 168.9278531 5 BEND 3 2 4 2.0246136 116.0018156 6 TORSION 1 3 2 4 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7572554 * 0.9381085 * 3.2299190 2 F 2.7572554 * 0.0000000 1.8307166 * 0.9357332 * 3 H 0.9381085 * 1.8307166 * 0.0000000 2.3935605 * 4 H 3.2299190 0.9357332 * 2.3935605 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 96.25% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 313147 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 1.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 105.62% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-06 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -200.053018792 -200.053018792 0.005305932 0.003548881 2 1 0 -200.053132008 -0.000113216 0.001188151 0.000829573 3 2 0 -200.053137797 -0.000005788 0.000385057 0.000321981 4 3 0 -200.053138741 -0.000000945 0.000098867 0.000051505 5 4 0 -200.053138789 -0.000000047 0.000034228 0.000015782 6 5 0 -200.053138793 -0.000000005 0.000007887 0.000002395 7 6 0 -200.053138793 0.000000000 0.000003417 0.000000807 8 7 0 -200.053138793 0.000000000 0.000000372 0.000000276 9 8 0 -200.053138793 0.000000000 0.000000224 0.000000112 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -200.0531387932 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.18 TOTAL CPU TIME = 1.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 97.40% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -200.0531387932 E(1)= 0.0 E(2)= -0.3862718473 E(MP2)= -200.4394106405 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.36 TOTAL CPU TIME = 2.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 99.55% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 UMP2 DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.25 TOTAL CPU TIME = 2.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 96.88% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 2.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 99.61% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 2.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 100.39% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.41 TOTAL CPU TIME = 3.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.9 SECONDS, CPU UTILIZATION IS 103.47% NSERCH= 1 ENERGY= -200.4394106 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0060062 -0.0007807 0.0000000 2 F 9.0 -0.0026262 0.0064377 0.0000000 3 H 1.0 0.0063288 0.0005296 0.0000000 4 H 1.0 0.0023036 -0.0061865 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 SYM.CRD. 2.6646671 0.0022688 2 SYM.CRD. 0.2745835 0.0046218 3 SYM.CRD. 0.9016084 0.0020163 4 SYM.CRD. 0.7848458 0.0043292 5 SYM.CRD. -0.2907113 0.0055984 6 TORSION 1 3 2 4 0.0000000 0.0000000 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0064377 RMS GRADIENT = 0.0037521 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000405855 PREDICTED ENERGY CHANGE WAS -0.0001902183 RATIO= 0.213 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.015274 RADIUS OF STEP TAKEN= 0.01527 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001084 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 1NSERCH= 2 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4092481181 -0.0101102544 0.0000000000 F 9.0 1.3440465637 0.0460758107 0.0000000000 H 1.0 -0.4867361644 0.1284434446 0.0000000000 H 1.0 1.7158436105 -0.8064262537 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4092481181 -0.0101102544 0.0000000000 F 9.0 1.3440465637 0.0460758107 0.0000000000 H 1.0 -0.4867361644 0.1284434446 0.0000000000 H 1.0 1.7158436105 -0.8064262537 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 3 1.7628474 0.9328587 2 STRETCH 2 3 3.4631774 1.8326347 3 STRETCH 2 4 1.7575395 0.9300499 4 BEND 1 3 2 2.9475551 168.8824666 5 BEND 3 2 4 2.0270118 116.1392184 6 TORSION 1 3 2 4 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7538679 * 0.9328587 * 3.2249523 2 F 2.7538679 * 0.0000000 1.8326347 * 0.9300499 * 3 H 0.9328587 * 1.8326347 * 0.0000000 2.3927681 * 4 H 3.2249523 0.9300499 * 2.3927681 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.9 SECONDS, CPU UTILIZATION IS 103.47% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 313386 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 3.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 97.81% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-06 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -200.053808931 -200.053808931 0.002339596 0.001677930 2 1 0 -200.053830955 -0.000022023 0.000503053 0.000338539 3 2 0 -200.053832024 -0.000001069 0.000187171 0.000138741 4 3 0 -200.053832203 -0.000000179 0.000041551 0.000021474 5 4 0 -200.053832211 -0.000000008 0.000015883 0.000006891 6 5 0 -200.053832212 -0.000000001 0.000003200 0.000001059 7 6 0 -200.053832212 0.000000000 0.000001512 0.000000320 8 7 0 -200.053832212 0.000000000 0.000000221 0.000000167 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -200.0538322116 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.16 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 102.81% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -200.0538322116 E(1)= 0.0 E(2)= -0.3856510955 E(MP2)= -200.4394833072 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.35 TOTAL CPU TIME = 3.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.5 SECONDS, CPU UTILIZATION IS 103.41% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 UMP2 DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.26 TOTAL CPU TIME = 3.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 101.56% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 4.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 103.39% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 4.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 103.65% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.42 TOTAL CPU TIME = 4.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 98.21% NSERCH= 2 ENERGY= -200.4394833 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0004184 0.0000412 0.0000000 2 F 9.0 -0.0002212 0.0006955 0.0000000 3 H 1.0 0.0008396 -0.0002954 0.0000000 4 H 1.0 -0.0002000 -0.0004414 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 SYM.CRD. 2.6638981 -0.0004178 2 SYM.CRD. 0.2713723 0.0000472 3 SYM.CRD. 0.8997679 0.0004740 4 SYM.CRD. 0.7808282 0.0004266 5 SYM.CRD. -0.2966185 0.0005546 6 TORSION 1 3 2 4 0.0000000 0.0000000 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0008396 RMS GRADIENT = 0.0003804 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000726666 PREDICTED ENERGY CHANGE WAS -0.0000668590 RATIO= 1.087 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.009967 RADIUS OF STEP TAKEN= 0.00997 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001321 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 1NSERCH= 3 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4112079824 -0.0100744601 0.0000000000 F 9.0 1.3458689919 0.0459009907 0.0000000000 H 1.0 -0.4894166502 0.1292404108 0.0000000000 H 1.0 1.7211148885 -0.8046024616 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4112079824 -0.0100744601 0.0000000000 F 9.0 1.3458689919 0.0459009907 0.0000000000 H 1.0 -0.4894166502 0.1292404108 0.0000000000 H 1.0 1.7211148885 -0.8046024616 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 3 1.7617151 0.9322596 2 STRETCH 2 3 3.4717609 1.8371769 3 STRETCH 2 4 1.7566989 0.9296051 4 BEND 1 3 2 2.9462146 168.8056619 5 BEND 3 2 4 2.0316902 116.4072719 6 TORSION 1 3 2 4 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7576451 * 0.9322596 * 3.2315200 2 F 2.7576451 * 0.0000000 1.8371769 * 0.9296051 * 3 H 0.9322596 * 1.8371769 * 0.0000000 2.3996900 * 4 H 3.2315200 0.9296051 * 2.3996900 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 4.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 98.21% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 313033 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 4.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 101.56% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-06 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -200.053903085 -200.053903085 0.001203872 0.000792815 2 1 0 -200.053905708 -0.000002623 0.000365722 0.000197391 3 2 0 -200.053905944 -0.000000236 0.000131918 0.000032228 4 3 0 -200.053905959 -0.000000015 0.000050238 0.000017072 5 4 0 -200.053905962 -0.000000003 0.000005951 0.000002479 6 5 0 -200.053905962 0.000000000 0.000001960 0.000000824 7 6 0 -200.053905962 0.000000000 0.000000433 0.000000179 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -200.0539059622 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.15 TOTAL CPU TIME = 4.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 104.91% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -200.0539059622 E(1)= 0.0 E(2)= -0.3855839943 E(MP2)= -200.4394899565 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.34 TOTAL CPU TIME = 5.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.1 SECONDS, CPU UTILIZATION IS 98.44% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 UMP2 DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.26 TOTAL CPU TIME = 5.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.1 SECONDS, CPU UTILIZATION IS 103.52% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 5.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.4 SECONDS, CPU UTILIZATION IS 98.71% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 5.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.4 SECONDS, CPU UTILIZATION IS 98.90% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.43 TOTAL CPU TIME = 5.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 100.87% NSERCH= 3 ENERGY= -200.4394900 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 0.0001398 0.0001128 0.0000000 2 F 9.0 0.0000115 0.0002289 0.0000000 3 H 1.0 0.0002044 -0.0003397 0.0000000 4 H 1.0 -0.0003558 -0.0000019 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 SYM.CRD. 2.6672710 -0.0005807 2 SYM.CRD. 0.2731279 -0.0003083 3 SYM.CRD. 0.8990548 0.0002612 4 SYM.CRD. 0.7796460 0.0001474 5 SYM.CRD. -0.3000032 0.0000367 6 TORSION 1 3 2 4 0.0000000 0.0000000 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0003558 RMS GRADIENT = 0.0001753 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000066493 PREDICTED ENERGY CHANGE WAS -0.0000038227 RATIO= 1.739 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.042519 RADIUS OF STEP TAKEN= 0.04252 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00028245 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 1NSERCH= 4 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4204328661 -0.0099235080 0.0000000000 F 9.0 1.3543515518 0.0451625198 0.0000000000 H 1.0 -0.4999448201 0.1330007868 0.0000000000 H 1.0 1.7456365236 -0.7972875839 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4204328661 -0.0099235080 0.0000000000 F 9.0 1.3543515518 0.0451625198 0.0000000000 H 1.0 -0.4999448201 0.1330007868 0.0000000000 H 1.0 1.7456365236 -0.7972875839 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 3 1.7603136 0.9315179 2 STRETCH 2 3 3.5080413 1.8563757 3 STRETCH 2 4 1.7553369 0.9288843 4 BEND 1 3 2 2.9402178 168.4620723 5 BEND 3 2 4 2.0529452 117.6250980 6 TORSION 1 3 2 4 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7753312 * 0.9315179 * 3.2625048 2 F 2.7753312 * 0.0000000 1.8563757 * 0.9288843 * 3 H 0.9315179 * 1.8563757 * 0.0000000 2.4306526 * 4 H 3.2625048 0.9288843 * 2.4306526 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 5.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 100.87% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 311398 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.14 TOTAL CPU TIME = 6.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 103.30% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-06 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -200.053984172 -200.053984172 0.005249301 0.003651880 2 1 0 -200.054033228 -0.000049056 0.001609096 0.000895932 3 2 0 -200.054037914 -0.000004686 0.000580636 0.000148002 4 3 0 -200.054038171 -0.000000257 0.000248778 0.000052884 5 4 0 -200.054038208 -0.000000037 0.000027045 0.000023451 6 5 0 -200.054038211 -0.000000004 0.000013766 0.000004494 7 6 0 -200.054038211 0.000000000 0.000002177 0.000000641 8 7 0 -200.054038211 0.000000000 0.000000378 0.000000169 9 8 0 -200.054038211 0.000000000 0.000000158 0.000000086 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -200.0540382112 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 6.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.1 SECONDS, CPU UTILIZATION IS 100.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -200.0540382112 E(1)= 0.0 E(2)= -0.3854669659 E(MP2)= -200.4395051771 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.35 TOTAL CPU TIME = 6.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.4 SECONDS, CPU UTILIZATION IS 101.41% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 UMP2 DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.25 TOTAL CPU TIME = 6.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.7 SECONDS, CPU UTILIZATION IS 100.30% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 6.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.7 SECONDS, CPU UTILIZATION IS 101.49% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 6.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.7 SECONDS, CPU UTILIZATION IS 101.64% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.40 TOTAL CPU TIME = 7.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.0 SECONDS, CPU UTILIZATION IS 102.70% NSERCH= 4 ENERGY= -200.4395052 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 0.0005553 0.0001236 0.0000000 2 F 9.0 0.0004953 -0.0005552 0.0000000 3 H 1.0 -0.0005534 -0.0002288 0.0000000 4 H 1.0 -0.0004972 0.0006604 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 SYM.CRD. 2.6827075 -0.0004903 2 SYM.CRD. 0.2817221 -0.0005314 3 SYM.CRD. 0.8961855 0.0000981 4 SYM.CRD. 0.7748779 -0.0004267 5 SYM.CRD. -0.3127755 -0.0005979 6 TORSION 1 3 2 4 0.0000000 0.0000000 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0006604 RMS GRADIENT = 0.0003999 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000152207 PREDICTED ENERGY CHANGE WAS -0.0000127896 RATIO= 1.190 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.013174 RADIUS OF STEP TAKEN= 0.01317 CURRENT TRUST RADIUS= 0.06013 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00004316 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 1NSERCH= 5 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4231388950 -0.0098622582 0.0000000000 F 9.0 1.3567406988 0.0449129660 0.0000000000 H 1.0 -0.5028186638 0.1343728941 0.0000000000 H 1.0 1.7544838732 -0.7951099946 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4231388950 -0.0098622582 0.0000000000 F 9.0 1.3567406988 0.0449129660 0.0000000000 H 1.0 -0.5028186638 0.1343728941 0.0000000000 H 1.0 1.7544838732 -0.7951099946 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 3 1.7603821 0.9315541 2 STRETCH 2 3 3.5181218 1.8617100 3 STRETCH 2 4 1.7563661 0.9294290 4 BEND 1 3 2 2.9380634 168.3386302 5 BEND 3 2 4 2.0610837 118.0913956 6 TORSION 1 3 2 4 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7804192 * 0.9315541 * 3.2732095 2 F 2.7804192 * 0.0000000 1.8617100 * 0.9294290 * 3 H 0.9315541 * 1.8617100 * 0.0000000 2.4411786 * 4 H 3.2732095 0.9294290 * 2.4411786 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 7.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.0 SECONDS, CPU UTILIZATION IS 102.84% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 310823 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 7.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.4 SECONDS, CPU UTILIZATION IS 100.41% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-06 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -200.054010792 -200.054010792 0.001871421 0.001426332 2 1 0 -200.054017742 -0.000006950 0.000596719 0.000348490 3 2 0 -200.054018418 -0.000000676 0.000226106 0.000056149 4 3 0 -200.054018457 -0.000000038 0.000089905 0.000030356 5 4 0 -200.054018463 -0.000000007 0.000011446 0.000005986 6 5 0 -200.054018464 0.000000000 0.000003874 0.000001521 7 6 0 -200.054018464 0.000000000 0.000000700 0.000000284 8 7 0 -200.054018464 0.000000000 0.000000165 0.000000158 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -200.0540184639 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.16 TOTAL CPU TIME = 7.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.4 SECONDS, CPU UTILIZATION IS 102.58% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -200.0540184639 E(1)= 0.0 E(2)= -0.3854889568 E(MP2)= -200.4395074207 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.34 TOTAL CPU TIME = 7.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 98.62% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 UMP2 DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.26 TOTAL CPU TIME = 8.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 101.88% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 8.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.3 SECONDS, CPU UTILIZATION IS 98.92% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 8.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.3 SECONDS, CPU UTILIZATION IS 99.04% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.41 TOTAL CPU TIME = 8.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.6 SECONDS, CPU UTILIZATION IS 100.12% NSERCH= 5 ENERGY= -200.4395074 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 0.0004098 0.0000778 0.0000000 2 F 9.0 0.0002507 -0.0000190 0.0000000 3 H 1.0 -0.0004999 -0.0001362 0.0000000 4 H 1.0 -0.0001607 0.0000774 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 SYM.CRD. 2.6879413 -0.0002286 2 SYM.CRD. 0.2845075 -0.0001748 3 SYM.CRD. 0.8945224 -0.0000412 4 SYM.CRD. 0.7736678 0.0000578 5 SYM.CRD. -0.3158116 -0.0003900 6 TORSION 1 3 2 4 0.0000000 0.0000000 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0004999 RMS GRADIENT = 0.0002116 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000022436 PREDICTED ENERGY CHANGE WAS -0.0000017740 RATIO= 1.265 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.005447 RADIUS OF STEP TAKEN= 0.00545 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001430 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 1NSERCH= 6 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4240175716 -0.0098218354 0.0000000000 F 9.0 1.3574150258 0.0447544858 0.0000000000 H 1.0 -0.5032964510 0.1350549672 0.0000000000 H 1.0 1.7588138347 -0.7935665796 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4240175716 -0.0098218354 0.0000000000 F 9.0 1.3574150258 0.0447544858 0.0000000000 H 1.0 -0.5032964510 0.1350549672 0.0000000000 H 1.0 1.7588138347 -0.7935665796 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 3 1.7613186 0.9320497 2 STRETCH 2 3 3.5203731 1.8629013 3 STRETCH 2 4 1.7564322 0.9294639 4 BEND 1 3 2 2.9370289 168.2793578 5 BEND 3 2 4 2.0658430 118.3640826 6 TORSION 1 3 2 4 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7819680 * 0.9320497 * 3.2779066 2 F 2.7819680 * 0.0000000 1.8629013 * 0.9294639 * 3 H 0.9320497 * 1.8629013 * 0.0000000 2.4452977 * 4 H 3.2779066 0.9294639 * 2.4452977 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 8.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.6 SECONDS, CPU UTILIZATION IS 100.12% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 310630 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 8.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.6 SECONDS, CPU UTILIZATION IS 101.85% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-06 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -200.053990905 -200.053990905 0.001131496 0.000845718 2 1 0 -200.053993223 -0.000002317 0.000352706 0.000203658 3 2 0 -200.053993447 -0.000000224 0.000128925 0.000034964 4 3 0 -200.053993460 -0.000000013 0.000056145 0.000013523 5 4 0 -200.053993462 -0.000000002 0.000007735 0.000004147 6 5 0 -200.053993462 0.000000000 0.000002411 0.000000904 7 6 0 -200.053993462 0.000000000 0.000000454 0.000000145 8 7 0 -200.053993462 0.000000000 0.000000111 0.000000078 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -200.0539934619 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.16 TOTAL CPU TIME = 9.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.0 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -200.0539934619 E(1)= 0.0 E(2)= -0.3855146479 E(MP2)= -200.4395081098 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.35 TOTAL CPU TIME = 9.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.3 SECONDS, CPU UTILIZATION IS 100.32% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 UMP2 DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.25 TOTAL CPU TIME = 9.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.58% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.09 TOTAL CPU TIME = 9.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 100.52% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 9.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 100.63% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.40 TOTAL CPU TIME = 10.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.9 SECONDS, CPU UTILIZATION IS 101.41% NSERCH= 6 ENERGY= -200.4395081 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0001641 -0.0000285 0.0000000 2 F 9.0 0.0002169 -0.0000090 0.0000000 3 H 1.0 0.0000506 -0.0000026 0.0000000 4 H 1.0 -0.0001034 0.0000401 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 SYM.CRD. 2.6902323 -0.0000154 2 SYM.CRD. 0.2853095 0.0001085 3 SYM.CRD. 0.8933889 0.0002180 4 SYM.CRD. 0.7726155 -0.0000692 5 SYM.CRD. -0.3159696 -0.0000156 6 TORSION 1 3 2 4 0.0000000 0.0000000 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0002169 RMS GRADIENT = 0.0000865 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000006892 PREDICTED ENERGY CHANGE WAS -0.0000005824 RATIO= 1.183 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.003900 RADIUS OF STEP TAKEN= 0.00390 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000756 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 1NSERCH= 7 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4235732751 -0.0097808082 0.0000000000 F 9.0 1.3568330548 0.0446516124 0.0000000000 H 1.0 -0.5028661346 0.1352981051 0.0000000000 H 1.0 1.7609788046 -0.7926438616 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4235732751 -0.0097808082 0.0000000000 F 9.0 1.3568330548 0.0446516124 0.0000000000 H 1.0 -0.5028661346 0.1352981051 0.0000000000 H 1.0 1.7609788046 -0.7926438616 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 3 1.7613519 0.9320673 2 STRETCH 2 3 3.5184941 1.8619070 3 STRETCH 2 4 1.7569346 0.9297298 4 BEND 1 3 2 2.9366003 168.2548060 5 BEND 3 2 4 2.0691962 118.5562069 6 TORSION 1 3 2 4 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7809391 * 0.9320673 * 3.2793668 2 F 2.7809391 * 0.0000000 1.8619070 * 0.9297298 * 3 H 0.9320673 * 1.8619070 * 0.0000000 2.4466447 * 4 H 3.2793668 0.9297298 * 2.4466447 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 10.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.9 SECONDS, CPU UTILIZATION IS 101.41% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 310648 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.16 TOTAL CPU TIME = 10.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.2 SECONDS, CPU UTILIZATION IS 99.80% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-06 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -200.053977858 -200.053977858 0.000774062 0.000604774 2 1 0 -200.053979028 -0.000001170 0.000245346 0.000147010 3 2 0 -200.053979140 -0.000000113 0.000092211 0.000022573 4 3 0 -200.053979147 -0.000000006 0.000039035 0.000010881 5 4 0 -200.053979148 -0.000000001 0.000004173 0.000003878 6 5 0 -200.053979148 0.000000000 0.000002357 0.000000752 7 6 0 -200.053979148 0.000000000 0.000000386 0.000000103 8 7 0 -200.053979148 0.000000000 0.000000041 0.000000021 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -200.0539791477 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.15 TOTAL CPU TIME = 10.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.2 SECONDS, CPU UTILIZATION IS 101.27% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -200.0539791477 E(1)= 0.0 E(2)= -0.3855294663 E(MP2)= -200.4395086140 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.35 TOTAL CPU TIME = 10.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.6 SECONDS, CPU UTILIZATION IS 101.52% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 UMP2 DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.26 TOTAL CPU TIME = 11.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.9 SECONDS, CPU UTILIZATION IS 100.92% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 11.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.9 SECONDS, CPU UTILIZATION IS 101.65% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 11.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.9 SECONDS, CPU UTILIZATION IS 101.75% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.41 TOTAL CPU TIME = 11.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.5 SECONDS, CPU UTILIZATION IS 99.65% NSERCH= 7 ENERGY= -200.4395086 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0001671 -0.0000439 0.0000000 2 F 9.0 0.0000349 0.0002384 0.0000000 3 H 1.0 0.0000771 0.0000324 0.0000000 4 H 1.0 0.0000550 -0.0002270 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 SYM.CRD. 2.6910115 0.0000532 2 SYM.CRD. 0.2849154 0.0002231 3 SYM.CRD. 0.8919066 0.0000981 4 SYM.CRD. 0.7721930 0.0001681 5 SYM.CRD. -0.3149107 0.0000866 6 TORSION 1 3 2 4 0.0000000 0.0000000 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0002384 RMS GRADIENT = 0.0001116 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000005042 PREDICTED ENERGY CHANGE WAS -0.0000003452 RATIO= 1.461 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.006877 RADIUS OF STEP TAKEN= 0.00688 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001283 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 1NSERCH= 8 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4222674484 -0.0097126336 0.0000000000 F 9.0 1.3553488037 0.0445030426 0.0000000000 H 1.0 -0.5015045519 0.1352680337 0.0000000000 H 1.0 1.7629806810 -0.7910982696 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4222674484 -0.0097126336 0.0000000000 F 9.0 1.3553488037 0.0445030426 0.0000000000 H 1.0 -0.5015045519 0.1352680337 0.0000000000 H 1.0 1.7629806810 -0.7910982696 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 3 1.7614271 0.9321071 2 STRETCH 2 3 3.5131336 1.8590704 3 STRETCH 2 4 1.7569303 0.9297275 4 BEND 1 3 2 2.9365756 168.2533872 5 BEND 3 2 4 2.0735033 118.8029876 6 TORSION 1 3 2 4 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7781453 * 0.9321071 * 3.2796904 2 F 2.7781453 * 0.0000000 1.8590704 * 0.9297275 * 3 H 0.9321071 * 1.8590704 * 0.0000000 2.4466401 * 4 H 3.2796904 0.9297275 * 2.4466401 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.5 SECONDS, CPU UTILIZATION IS 99.65% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 310759 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.14 TOTAL CPU TIME = 11.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.5 SECONDS, CPU UTILIZATION IS 100.87% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-06 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -200.053975165 -200.053975165 0.001077869 0.000801952 2 1 0 -200.053977209 -0.000002043 0.000332387 0.000194116 3 2 0 -200.053977404 -0.000000196 0.000118548 0.000030004 4 3 0 -200.053977415 -0.000000011 0.000055534 0.000012511 5 4 0 -200.053977417 -0.000000002 0.000006782 0.000005237 6 5 0 -200.053977417 0.000000000 0.000002900 0.000000969 7 6 0 -200.053977417 0.000000000 0.000000510 0.000000130 8 7 0 -200.053977417 0.000000000 0.000000063 0.000000050 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -200.0539774171 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.17 TOTAL CPU TIME = 11.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.8 SECONDS, CPU UTILIZATION IS 99.58% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -200.0539774171 E(1)= 0.0 E(2)= -0.3855317423 E(MP2)= -200.4395091594 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.34 TOTAL CPU TIME = 12.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.2 SECONDS, CPU UTILIZATION IS 99.75% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 UMP2 DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.27 TOTAL CPU TIME = 12.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.5 SECONDS, CPU UTILIZATION IS 99.36% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 12.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.5 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 12.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.5 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.41 TOTAL CPU TIME = 12.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.8 SECONDS, CPU UTILIZATION IS 100.70% NSERCH= 8 ENERGY= -200.4395092 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0001629 -0.0000633 0.0000000 2 F 9.0 -0.0000569 0.0001994 0.0000000 3 H 1.0 0.0001338 0.0000755 0.0000000 4 H 1.0 0.0000860 -0.0002117 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 SYM.CRD. 2.6913440 0.0000537 2 SYM.CRD. 0.2834204 0.0002139 3 SYM.CRD. 0.8897869 0.0000299 4 SYM.CRD. 0.7714294 0.0001370 5 SYM.CRD. -0.3124978 0.0001369 6 TORSION 1 3 2 4 0.0000000 0.0000000 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0002117 RMS GRADIENT = 0.0001116 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000005454 PREDICTED ENERGY CHANGE WAS -0.0000004188 RATIO= 1.302 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.003602 RADIUS OF STEP TAKEN= 0.00360 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000240 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 1NSERCH= 9 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4214743270 -0.0096687105 0.0000000000 F 9.0 1.3544837826 0.0444385078 0.0000000000 H 1.0 -0.5007325968 0.1348646616 0.0000000000 H 1.0 1.7635640987 -0.7903063483 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4214743270 -0.0096687105 0.0000000000 F 9.0 1.3544837826 0.0444385078 0.0000000000 H 1.0 -0.5007325968 0.1348646616 0.0000000000 H 1.0 1.7635640987 -0.7903063483 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 3 1.7612563 0.9320168 2 STRETCH 2 3 3.5100126 1.8574188 3 STRETCH 2 4 1.7566786 0.9295944 4 BEND 1 3 2 2.9371853 168.2883219 5 BEND 3 2 4 2.0751685 118.8983944 6 TORSION 1 3 2 4 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7764854 * 0.9320168 * 3.2793086 2 F 2.7764854 * 0.0000000 1.8574188 * 0.9295944 * 3 H 0.9320168 * 1.8574188 * 0.0000000 2.4460133 * 4 H 3.2793086 0.9295944 * 2.4460133 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 12.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.8 SECONDS, CPU UTILIZATION IS 100.70% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 310889 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.16 TOTAL CPU TIME = 13.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.1 SECONDS, CPU UTILIZATION IS 99.47% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-06 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -200.053988949 -200.053988949 0.000487821 0.000344932 2 1 0 -200.053989375 -0.000000426 0.000148511 0.000083542 3 2 0 -200.053989415 -0.000000040 0.000051588 0.000013584 4 3 0 -200.053989417 -0.000000002 0.000021968 0.000007752 5 4 0 -200.053989418 0.000000000 0.000002171 0.000001042 6 5 0 -200.053989418 0.000000000 0.000000911 0.000000356 7 6 0 -200.053989418 0.000000000 0.000000157 0.000000060 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -200.0539894175 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.13 TOTAL CPU TIME = 13.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.1 SECONDS, CPU UTILIZATION IS 100.46% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -200.0539894175 E(1)= 0.0 E(2)= -0.3855199159 E(MP2)= -200.4395093334 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.35 TOTAL CPU TIME = 13.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.4 SECONDS, CPU UTILIZATION IS 100.67% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 UMP2 DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.26 TOTAL CPU TIME = 13.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.8 SECONDS, CPU UTILIZATION IS 100.22% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 13.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.8 SECONDS, CPU UTILIZATION IS 100.73% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 13.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.8 SECONDS, CPU UTILIZATION IS 100.80% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.42 TOTAL CPU TIME = 14.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.4 SECONDS, CPU UTILIZATION IS 99.24% NSERCH= 9 ENERGY= -200.4395093 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0000359 -0.0000492 0.0000000 2 F 9.0 -0.0000359 0.0000505 0.0000000 3 H 1.0 0.0000425 0.0000683 0.0000000 4 H 1.0 0.0000292 -0.0000696 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 SYM.CRD. 2.6912945 -0.0000138 2 SYM.CRD. 0.2822793 0.0000966 3 SYM.CRD. 0.8889400 -0.0000280 4 SYM.CRD. 0.7711538 0.0000294 5 SYM.CRD. -0.3112584 0.0000469 6 TORSION 1 3 2 4 0.0000000 0.0000000 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0000696 RMS GRADIENT = 0.0000405 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000001740 PREDICTED ENERGY CHANGE WAS -0.0000001323 RATIO= 1.315 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.001246 RADIUS OF STEP TAKEN= 0.00125 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000037 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 1NSERCH= 10 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4213038606 -0.0096395175 0.0000000000 F 9.0 1.3542826012 0.0444161691 0.0000000000 H 1.0 -0.5005352290 0.1343762505 0.0000000000 H 1.0 1.7639457368 -0.7899471459 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4213038606 -0.0096395175 0.0000000000 F 9.0 1.3542826012 0.0444161691 0.0000000000 H 1.0 -0.5005352290 0.1343762505 0.0000000000 H 1.0 1.7639457368 -0.7899471459 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 3 1.7611551 0.9319632 2 STRETCH 2 3 3.5092176 1.8569981 3 STRETCH 2 4 1.7565163 0.9295085 4 BEND 1 3 2 2.9379787 168.3337795 5 BEND 3 2 4 2.0756719 118.9272396 6 TORSION 1 3 2 4 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7761128 * 0.9319632 * 3.2794352 2 F 2.7761128 * 0.0000000 1.8569981 * 0.9295085 * 3 H 0.9319632 * 1.8569981 * 0.0000000 2.4458634 * 4 H 3.2794352 0.9295085 * 2.4458634 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 14.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.4 SECONDS, CPU UTILIZATION IS 99.24% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 310893 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 14.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.4 SECONDS, CPU UTILIZATION IS 100.28% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-06 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -200.053996883 -200.053996883 0.000209022 0.000142184 2 1 0 -200.053996989 -0.000000105 0.000062954 0.000034315 3 2 0 -200.053996999 -0.000000010 0.000021036 0.000005353 4 3 0 -200.053996999 -0.000000001 0.000009324 0.000003384 5 4 0 -200.053996999 0.000000000 0.000001260 0.000000520 6 5 0 -200.053996999 0.000000000 0.000000487 0.000000160 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -200.0539969992 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.12 TOTAL CPU TIME = 14.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.4 SECONDS, CPU UTILIZATION IS 101.11% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -200.0539969992 E(1)= 0.0 E(2)= -0.3855123889 E(MP2)= -200.4395093881 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.34 TOTAL CPU TIME = 14.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.7 SECONDS, CPU UTILIZATION IS 101.22% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 UMP2 DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.26 TOTAL CPU TIME = 15.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.0 SECONDS, CPU UTILIZATION IS 100.80% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 15.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.4 SECONDS, CPU UTILIZATION IS 99.22% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 15.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.4 SECONDS, CPU UTILIZATION IS 99.28% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.41 TOTAL CPU TIME = 15.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.7 SECONDS, CPU UTILIZATION IS 99.87% NSERCH= 10 ENERGY= -200.4395094 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 0.0000284 -0.0000375 0.0000000 2 F 9.0 -0.0000023 -0.0000375 0.0000000 3 H 1.0 -0.0000133 0.0000560 0.0000000 4 H 1.0 -0.0000128 0.0000190 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 SYM.CRD. 2.6914301 -0.0000498 2 SYM.CRD. 0.2817135 0.0000289 3 SYM.CRD. 0.8888547 -0.0000416 4 SYM.CRD. 0.7711502 -0.0000372 5 SYM.CRD. -0.3109605 -0.0000120 6 TORSION 1 3 2 4 0.0000000 0.0000000 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0000560 RMS GRADIENT = 0.0000249 1 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4213038606 -0.0096395175 0.0000000000 F 9.0 1.3542826012 0.0444161691 0.0000000000 H 1.0 -0.5005352290 0.1343762505 0.0000000000 H 1.0 1.7639457368 -0.7899471459 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4213038606 -0.0096395175 0.0000000000 F 9.0 1.3542826012 0.0444161691 0.0000000000 H 1.0 -0.5005352290 0.1343762505 0.0000000000 H 1.0 1.7639457368 -0.7899471459 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 3 1.7611551 0.9319632 2 STRETCH 2 3 3.5092176 1.8569981 3 STRETCH 2 4 1.7565163 0.9295085 4 BEND 1 3 2 2.9379787 168.3337795 5 BEND 3 2 4 2.0756719 118.9272396 6 TORSION 1 3 2 4 0.0000000 0.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7761128 * 0.9319632 * 3.2794352 2 F 2.7761128 * 0.0000000 1.8569981 * 0.9295085 * 3 H 0.9319632 * 1.8569981 * 0.0000000 2.4458634 * 4 H 3.2794352 0.9295085 * 2.4458634 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 29.9074149901 ELECTRONIC ENERGY = -229.9614119892 TOTAL ENERGY = -200.4395093881 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -26.3596 -26.2878 -1.6485 -1.5766 -0.8168 A' A' A' A' A' 1 F 1 S -0.000051 0.994249 -0.012002 -0.223617 0.014963 2 F 1 S -0.000021 0.016826 0.029921 0.535878 -0.035050 3 F 1 X -0.000027 0.000948 0.005775 0.061994 0.106507 4 F 1 Y -0.000002 0.000145 0.000677 0.009345 0.018436 5 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 F 1 S 0.000001 0.011332 0.016821 0.400338 -0.055112 7 F 1 X 0.000031 -0.000470 0.000958 0.025764 0.058061 8 F 1 Y -0.000014 -0.000075 -0.000145 0.003384 0.009961 9 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 F 1 S 0.000339 -0.000717 -0.000062 0.037489 -0.022188 11 F 1 X 0.000192 0.000326 -0.000096 0.007859 -0.000457 12 F 1 Y 0.000063 0.000060 0.000318 0.001457 0.000887 13 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 14 F 1 XX -0.000002 -0.005486 0.002466 0.034338 0.003271 15 F 1 YY -0.000007 -0.005329 0.002066 0.029572 -0.002598 16 F 1 ZZ -0.000004 -0.005325 0.002061 0.029387 -0.002703 17 F 1 XY -0.000004 -0.000029 0.000019 0.000799 0.001130 18 F 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 19 F 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 F 2 S 0.994237 0.000077 -0.223511 0.013716 -0.047868 21 F 2 S 0.016776 0.000110 0.537205 -0.035034 0.116452 22 F 2 X 0.000380 -0.000017 0.023304 -0.005416 -0.283917 23 F 2 Y -0.000892 -0.000003 -0.056608 0.004086 0.466169 24 F 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 25 F 2 S 0.011474 -0.000369 0.396241 -0.021957 0.175739 26 F 2 X -0.000290 0.000037 0.002749 -0.004390 -0.176668 27 F 2 Y 0.000515 -0.000028 -0.020574 0.001522 0.275316 28 F 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 29 F 2 S -0.000808 0.000168 0.029121 0.001276 0.050553 30 F 2 X 0.000202 -0.000087 0.004790 -0.002664 -0.008602 31 F 2 Y -0.000328 0.000012 -0.006210 0.000401 0.015939 32 F 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 33 F 2 XX -0.005398 0.000110 0.032745 -0.002131 0.009887 34 F 2 YY -0.005540 0.000132 0.032873 -0.003499 -0.012347 35 F 2 ZZ -0.005370 0.000106 0.029407 -0.003198 0.011158 36 F 2 XY 0.000096 -0.000017 -0.001856 0.000361 0.012256 37 F 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 38 F 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 3 S -0.000019 0.000416 0.012759 0.129010 0.063790 40 H 3 S -0.000318 -0.000626 0.005876 -0.017461 0.048493 41 H 3 X -0.000098 0.000143 -0.000855 -0.027308 -0.004583 42 H 3 Y 0.000015 0.000023 -0.000322 -0.004200 -0.000444 43 H 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 4 S 0.000448 -0.000040 0.130128 -0.008977 -0.259259 45 H 4 S -0.000465 0.000001 -0.006428 -0.000363 -0.121506 46 H 4 X 0.000050 0.000011 -0.012528 0.000945 0.013218 47 H 4 Y -0.000095 -0.000026 0.025420 -0.001493 -0.029915 48 H 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 -0.7495 -0.6955 -0.6883 -0.6255 -0.6254 A' A'' A' A' A'' 1 F 1 S 0.046347 0.000000 -0.017286 0.000183 0.000000 2 F 1 S -0.119747 0.000000 0.041700 -0.002723 0.000000 3 F 1 X 0.480370 0.000000 -0.258043 0.108745 0.000000 4 F 1 Y 0.065701 0.000000 -0.073473 -0.648085 0.000000 5 F 1 Z 0.000000 0.027878 0.000000 0.000000 -0.657756 6 F 1 S -0.152066 0.000000 0.066983 0.004628 0.000000 7 F 1 X 0.287578 0.000000 -0.155164 0.075346 0.000000 8 F 1 Y 0.038907 0.000000 -0.046118 -0.437002 0.000000 9 F 1 Z 0.000000 0.018379 0.000000 0.000000 -0.443004 10 F 1 S -0.048262 0.000000 0.023693 0.003116 0.000000 11 F 1 X 0.022311 0.000000 -0.014639 0.012604 0.000000 12 F 1 Y 0.002431 0.000000 -0.006971 -0.075062 0.000000 13 F 1 Z 0.000000 0.003462 0.000000 0.000000 -0.077868 14 F 1 XX 0.012074 0.000000 -0.007003 0.005142 0.000000 15 F 1 YY -0.014154 0.000000 0.003872 -0.006414 0.000000 16 F 1 ZZ -0.014704 0.000000 0.004438 -0.001276 0.000000 17 F 1 XY 0.004142 0.000000 -0.003559 -0.020447 0.000000 18 F 1 XZ 0.000000 0.001123 0.000000 0.000000 -0.021263 19 F 1 YZ 0.000000 0.000093 0.000000 0.000000 -0.003014 20 F 2 S 0.018944 0.000000 -0.001813 0.000159 0.000000 21 F 2 S -0.049630 0.000000 -0.002041 -0.000180 0.000000 22 F 2 X -0.180442 0.000000 -0.541424 0.033864 0.000000 23 F 2 Y -0.238819 0.000000 -0.252891 0.022302 0.000000 24 F 2 Z 0.000000 0.660966 0.000000 0.000000 0.034451 25 F 2 S -0.063755 0.000000 0.016727 -0.001490 0.000000 26 F 2 X -0.125622 0.000000 -0.370558 0.023574 0.000000 27 F 2 Y -0.151160 0.000000 -0.169871 0.015228 0.000000 28 F 2 Z 0.000000 0.443102 0.000000 0.000000 0.025120 29 F 2 S -0.005363 0.000000 0.016513 0.023966 0.000000 30 F 2 X -0.023539 0.000000 -0.062145 0.005047 0.000000 31 F 2 Y -0.019927 0.000000 -0.030498 -0.015015 0.000000 32 F 2 Z 0.000000 0.071151 0.000000 0.000000 -0.001879 33 F 2 XX -0.005269 0.000000 -0.011380 0.001242 0.000000 34 F 2 YY 0.005185 0.000000 0.008638 -0.000791 0.000000 35 F 2 ZZ -0.006810 0.000000 -0.003939 -0.000324 0.000000 36 F 2 XY 0.003508 0.000000 0.013998 -0.000215 0.000000 37 F 2 XZ 0.000000 0.005967 0.000000 0.000000 0.001114 38 F 2 YZ 0.000000 -0.019629 0.000000 0.000000 -0.000987 39 H 3 S 0.234300 0.000000 -0.105069 0.001460 0.000000 40 H 3 S 0.097339 0.000000 -0.057170 -0.009055 0.000000 41 H 3 X -0.027778 0.000000 0.019016 0.002951 0.000000 42 H 3 Y -0.005272 0.000000 0.000696 -0.019547 0.000000 43 H 3 Z 0.000000 0.002553 0.000000 0.000000 -0.019882 44 H 4 S 0.063061 0.000000 -0.005437 -0.002121 0.000000 45 H 4 S 0.028102 0.000000 -0.009969 -0.025360 0.000000 46 H 4 X -0.010196 0.000000 -0.016120 0.001656 0.000000 47 H 4 Y 0.003463 0.000000 -0.008007 0.000000 0.000000 48 H 4 Z 0.000000 0.020221 0.000000 0.000000 0.001121 11 12 13 14 15 0.1510 0.2288 0.2675 0.2696 0.3205 A' A' A' A'' A' 1 F 1 S 0.035630 0.071454 0.019592 0.000000 -0.039567 2 F 1 S 0.002783 -0.000654 -0.005884 0.000000 -0.050925 3 F 1 X -0.090229 -0.089462 0.007626 0.000000 -0.040260 4 F 1 Y 0.002278 -0.042610 0.111182 0.000000 -0.090125 5 F 1 Z 0.000000 0.000000 0.000000 0.117574 0.000000 6 F 1 S -0.392661 -0.778618 -0.184296 0.000000 0.587069 7 F 1 X -0.062558 0.034625 0.096390 0.000000 -0.073763 8 F 1 Y 0.007056 -0.051146 0.218084 0.000000 -0.188034 9 F 1 Z 0.000000 0.000000 0.000000 0.226104 0.000000 10 F 1 S 0.650909 1.425915 0.471399 0.000000 -0.019946 11 F 1 X 0.248613 0.264403 -0.038140 0.000000 0.619939 12 F 1 Y 0.022421 0.177899 -0.422735 0.000000 0.535753 13 F 1 Z 0.000000 0.000000 0.000000 -0.494226 0.000000 14 F 1 XX 0.047167 0.097480 0.033192 0.000000 -0.066155 15 F 1 YY 0.035478 0.070325 0.017658 0.000000 -0.060884 16 F 1 ZZ 0.035166 0.069786 0.017246 0.000000 -0.061188 17 F 1 XY 0.000633 0.006446 -0.000108 0.000000 -0.001542 18 F 1 XZ 0.000000 0.000000 0.000000 -0.003017 0.000000 19 F 1 YZ 0.000000 0.000000 0.000000 0.000210 0.000000 20 F 2 S 0.095753 0.002406 -0.034499 0.000000 -0.003121 21 F 2 S 0.027344 -0.003434 -0.006454 0.000000 -0.036811 22 F 2 X -0.049673 0.159232 0.086606 0.000000 0.032041 23 F 2 Y 0.165796 -0.113969 0.119765 0.000000 0.145824 24 F 2 Z 0.000000 0.000000 0.000000 0.183072 0.000000 25 F 2 S -1.181056 -0.017640 0.389639 0.000000 0.062941 26 F 2 X -0.125282 0.281280 0.183131 0.000000 0.106734 27 F 2 Y 0.252745 -0.241109 0.285083 0.000000 0.313101 28 F 2 Z 0.000000 0.000000 0.000000 0.391677 0.000000 29 F 2 S 0.853756 0.256543 0.144048 0.000000 -1.695055 30 F 2 X 0.096146 -0.717907 -0.422587 0.000000 -1.127646 31 F 2 Y -0.161826 0.409999 -1.053482 0.000000 0.600356 32 F 2 Z 0.000000 0.000000 0.000000 -0.982640 0.000000 33 F 2 XX 0.112385 0.011068 -0.038233 0.000000 -0.025785 34 F 2 YY 0.097596 0.011028 -0.054898 0.000000 -0.027790 35 F 2 ZZ 0.107387 -0.004864 -0.038347 0.000000 -0.022408 36 F 2 XY 0.004095 -0.010994 0.010233 0.000000 -0.002022 37 F 2 XZ 0.000000 0.000000 0.000000 0.004731 0.000000 38 F 2 YZ 0.000000 0.000000 0.000000 -0.003486 0.000000 39 H 3 S 0.039046 0.057520 -0.006771 0.000000 -0.006347 40 H 3 S -0.332091 -0.903638 -0.449666 0.000000 -0.883621 41 H 3 X 0.018109 0.034408 0.014708 0.000000 -0.000724 42 H 3 Y 0.004061 0.009122 -0.002774 0.000000 0.006137 43 H 3 Z 0.000000 0.000000 0.000000 -0.006451 0.000000 44 H 4 S 0.104813 -0.050222 -0.013936 0.000000 0.096825 45 H 4 S 0.510748 -0.203505 -0.578673 0.000000 2.117102 46 H 4 X 0.002727 0.001763 -0.010860 0.000000 -0.011434 47 H 4 Y -0.002850 -0.006200 0.005413 0.000000 0.006049 48 H 4 Z 0.000000 0.000000 0.000000 -0.007318 0.000000 16 17 18 19 20 0.3255 0.3603 0.3856 0.4439 0.4915 A' A'' A' A' A' 1 F 1 S 0.051951 0.000000 0.005365 -0.004813 -0.067388 2 F 1 S 0.057325 0.000000 0.024472 -0.132883 -0.032549 3 F 1 X 0.100377 0.000000 0.038900 -0.241173 0.200821 4 F 1 Y -0.072185 0.000000 -0.121838 -0.058073 0.012693 5 F 1 Z 0.000000 0.172546 0.000000 0.000000 0.000000 6 F 1 S -0.736646 0.000000 -0.119087 0.296947 1.079027 7 F 1 X 0.211365 0.000000 0.068033 -0.380755 0.558415 8 F 1 Y -0.152321 0.000000 -0.335994 -0.134506 0.007568 9 F 1 Z 0.000000 0.423837 0.000000 0.000000 0.000000 10 F 1 S -0.355308 0.000000 0.879955 -2.876171 -0.352291 11 F 1 X -1.410580 0.000000 0.503783 -1.463381 -0.797298 12 F 1 Y 0.222745 0.000000 1.077250 0.029257 0.192632 13 F 1 Z 0.000000 -1.148895 0.000000 0.000000 0.000000 14 F 1 XX 0.087886 0.000000 0.014110 -0.053336 -0.037866 15 F 1 YY 0.076449 0.000000 0.015290 -0.071458 -0.080336 16 F 1 ZZ 0.075937 0.000000 0.017763 -0.070789 -0.079388 17 F 1 XY 0.001461 0.000000 -0.012344 -0.002264 -0.000886 18 F 1 XZ 0.000000 0.009141 0.000000 0.000000 0.000000 19 F 1 YZ 0.000000 0.000776 0.000000 0.000000 0.000000 20 F 2 S -0.011125 0.000000 -0.023970 0.021532 0.054158 21 F 2 S -0.027450 0.000000 0.039198 -0.059453 0.143243 22 F 2 X -0.066280 0.000000 -0.000129 0.169690 0.004481 23 F 2 Y 0.086854 0.000000 -0.026791 -0.020233 -0.013311 24 F 2 Z 0.000000 -0.103305 0.000000 0.000000 0.000000 25 F 2 S 0.186427 0.000000 0.224325 -0.133571 -1.085372 26 F 2 X -0.117467 0.000000 -0.024491 0.273716 0.254946 27 F 2 Y 0.202833 0.000000 0.000192 -0.034058 -0.103866 28 F 2 Z 0.000000 -0.258333 0.000000 0.000000 0.000000 29 F 2 S -1.273249 0.000000 1.704914 1.041415 2.552167 30 F 2 X -0.040784 0.000000 0.783476 -0.034703 -1.212664 31 F 2 Y 0.314189 0.000000 -1.626896 -0.763868 -0.341394 32 F 2 Z 0.000000 0.767445 0.000000 0.000000 0.000000 33 F 2 XX -0.023859 0.000000 -0.005110 0.011679 0.078010 34 F 2 YY -0.030268 0.000000 -0.020954 -0.008032 0.133823 35 F 2 ZZ -0.024784 0.000000 -0.000395 -0.004374 0.124251 36 F 2 XY -0.000877 0.000000 0.006624 -0.007967 -0.001412 37 F 2 XZ 0.000000 0.007361 0.000000 0.000000 0.000000 38 F 2 YZ 0.000000 0.001717 0.000000 0.000000 0.000000 39 H 3 S 0.012132 0.000000 -0.031357 0.188585 -0.136769 40 H 3 S 1.447872 0.000000 -0.853165 3.184829 -1.732803 41 H 3 X 0.000393 0.000000 0.001416 0.001187 0.012702 42 H 3 Y 0.003479 0.000000 -0.001312 -0.000819 0.001476 43 H 3 Z 0.000000 -0.004616 0.000000 0.000000 0.000000 44 H 4 S 0.073114 0.000000 -0.082773 -0.030718 -0.019556 45 H 4 S 1.287708 0.000000 -2.417287 -1.184337 -0.950413 46 H 4 X -0.000166 0.000000 0.000449 0.005046 -0.012238 47 H 4 Y 0.008300 0.000000 0.003812 -0.002942 -0.028275 48 H 4 Z 0.000000 0.009039 0.000000 0.000000 0.000000 ------------------------------------------------- SCF PROPERTIES...FOR THE UNPERTURBED WAVEFUNCTION ------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -339.7762330440 TWO ELECTRON ENERGY = 109.4293086659 NUCLEAR REPULSION ENERGY = 29.9074149901 ------------------ TOTAL ENERGY = -200.4395093881 ELECTRON-ELECTRON POTENTIAL ENERGY = 109.4293086659 NUCLEUS-ELECTRON POTENTIAL ENERGY = -539.1463070394 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 29.9074149901 ------------------ TOTAL POTENTIAL ENERGY = -399.8095833834 TOTAL KINETIC ENERGY = 199.3700739953 VIRIAL RATIO (V/T) = 2.0053640718 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -120.1465917379 BARE H ENERGY= -339.7762330440 ELECTRONIC ENERGY = -229.9614123910 KINETIC ENERGY= 199.3700739953 N-N REPULSION= 29.9074149901 TOTAL ENERGY= -200.0539974009 SIGMA PART(1+2)= -207.9729749567 (K,V1,2)= 186.8638790375 -485.3050368983 90.4681829041 PI PART(1+2)= -21.9884374343 (K,V1,2)= 12.5061949578 -53.8412701411 19.3466377490 SIGMA SKELETON, ERROR= -178.0655599667 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000008 2.000064 0.005418 1.868187 0.063261 2 2.000042 0.000004 1.853613 0.008210 1.527876 3 -0.000009 -0.000068 0.003824 0.122932 0.038023 4 -0.000041 0.000000 0.137146 0.000672 0.370840 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.221562 0.004271 0.341658 1.981787 1.984933 2 0.449327 1.985270 1.606189 0.008424 0.004940 3 0.305616 0.000147 0.043321 0.010171 0.010099 4 0.023495 0.010312 0.008832 -0.000383 0.000028 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 F 1 S 1.99495 1.97788 2 F 1 S 0.99557 0.83970 3 F 1 X 0.94733 0.87143 4 F 1 Y 1.17124 1.12759 5 F 1 Z 1.17814 1.13516 6 F 1 S 0.78486 0.46952 7 F 1 X 0.57916 0.59282 8 F 1 Y 0.73192 0.70470 9 F 1 Z 0.73541 0.70761 10 F 1 S 0.05221 0.10945 11 F 1 X 0.02591 0.10783 12 F 1 Y 0.07185 0.12686 13 F 1 Z 0.07436 0.12705 14 F 1 XX 0.04614 0.16057 15 F 1 YY 0.03966 0.15274 16 F 1 ZZ 0.03955 0.15275 17 F 1 XY 0.00161 0.00122 18 F 1 XZ 0.00127 0.00053 19 F 1 YZ 0.00003 0.00001 20 F 2 S 1.99492 1.97785 21 F 2 S 0.99658 0.83922 22 F 2 X 1.12530 1.07816 23 F 2 Y 0.98352 0.91418 24 F 2 Z 1.18790 1.14495 25 F 2 S 0.77927 0.47071 26 F 2 X 0.71130 0.68072 27 F 2 Y 0.60134 0.60807 28 F 2 Z 0.73378 0.70479 29 F 2 S 0.04181 0.10731 30 F 2 X 0.05718 0.11943 31 F 2 Y 0.03433 0.11073 32 F 2 Z 0.06734 0.12056 33 F 2 XX 0.04316 0.15433 34 F 2 YY 0.04319 0.15732 35 F 2 ZZ 0.03885 0.15152 36 F 2 XY 0.00292 0.00480 37 F 2 XZ 0.00012 0.00003 38 F 2 YZ 0.00107 0.00045 39 H 3 S 0.42168 0.36901 40 H 3 S 0.05663 0.13773 41 H 3 X 0.03479 0.08144 42 H 3 Y 0.01071 0.03075 43 H 3 Z 0.01025 0.02937 44 H 4 S 0.42656 0.37483 45 H 4 S 0.06971 0.13109 46 H 4 X 0.01490 0.03882 47 H 4 Y 0.02939 0.06691 48 H 4 Z 0.01034 0.02949 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 1 9.2335435 2 -0.0051256 9.1927516 3 0.2424376 0.0046048 0.2883867 4 0.0002938 0.2516639 -0.0013737 0.3003168 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 F 9.471149 -0.471149 9.365416 -0.365416 2 F 9.443895 -0.443895 9.345130 -0.345130 3 H 0.534055 0.465945 0.648309 0.351691 4 H 0.550901 0.449099 0.641145 0.358855 ------------------------------- 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 3 0.932 0.762 2 4 0.930 0.797 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 F 0.764 0.764 0.000 2 F 0.819 0.819 0.000 3 H 0.782 0.782 0.000 4 H 0.797 0.797 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) 3.363439 -1.590955 0.000000 3.720734 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 15.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.7 SECONDS, CPU UTILIZATION IS 99.94% ----------------------------------------------- MP2 PROPERTIES...FOR THE 1ST ORDER WAVEFUNCTION ----------------------------------------------- MP2 NATURAL ORBITAL OCCUPATION NUMBERS ARE 2.0000 2.0000 1.9901 1.9899 1.9769 1.9769 1.9760 1.9759 1.9708 1.9693 0.0259 0.0231 0.0182 0.0178 0.0166 0.0155 0.0086 0.0083 0.0041 0.0041 0.0038 0.0038 0.0038 0.0038 0.0035 0.0035 0.0035 0.0035 0.0006 0.0005 0.0004 0.0004 0.0003 0.0003 0.0003 0.0003 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000-0.0001-0.0001-0.0002-0.0002 THERE ARE 19.8259 ELECTRONS IN PRINCIPAL MP2 NATURAL ORBITALS. THERE ARE 0.1741 ELECTRONS IN SECONDARY MP2 NATURAL ORBITALS. THE MP2 NATURAL ORBITALS HAVE BEEN PUNCHED. ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -338.8737825517 TWO ELECTRON ENERGY = 108.5268581735 NUCLEAR REPULSION ENERGY = 29.9074149901 ------------------ TOTAL ENERGY = -200.4395093881 ELECTRON-ELECTRON POTENTIAL ENERGY = 108.5268581735 NUCLEUS-ELECTRON POTENTIAL ENERGY = -538.2113621522 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 29.9074149901 ------------------ TOTAL POTENTIAL ENERGY = -399.7770889886 TOTAL KINETIC ENERGY = 199.3375796006 VIRIAL RATIO (V/T) = 2.0055279581 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -119.7610793490 BARE H ENERGY= -338.8737825517 ELECTRONIC ENERGY = -229.3174309503 KINETIC ENERGY= 199.3375796006 N-N REPULSION= 29.9074149901 TOTAL ENERGY= -199.4100159603 SIGMA PART(1+2)= -207.5599065076 (K,V1,2)= 186.9712877378 -484.8641620168 90.3329677714 PI PART(1+2)= -21.7575244427 (K,V1,2)= 12.3662918628 -53.3472001355 19.2233838300 SIGMA SKELETON, ERROR= -177.6524915175 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000008 2.000064 0.005418 1.868187 0.063261 2 2.000042 0.000004 1.853613 0.008210 1.527876 3 -0.000009 -0.000068 0.003824 0.122932 0.038023 4 -0.000041 0.000000 0.137146 0.000672 0.370840 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.221562 0.004271 0.341658 1.981787 1.984933 2 0.449327 1.985270 1.606189 0.008424 0.004940 3 0.305616 0.000147 0.043321 0.010171 0.010099 4 0.023495 0.010312 0.008832 -0.000383 0.000028 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 F 1 S 1.99491 1.97786 2 F 1 S 0.99311 0.84138 3 F 1 X 0.95042 0.87182 4 F 1 Y 1.14896 1.10331 5 F 1 Z 1.15546 1.11051 6 F 1 S 0.79589 0.46832 7 F 1 X 0.54707 0.57653 8 F 1 Y 0.71875 0.69944 9 F 1 Z 0.72292 0.70291 10 F 1 S 0.06170 0.11402 11 F 1 X 0.02818 0.11375 12 F 1 Y 0.09837 0.14844 13 F 1 Z 0.10170 0.14887 14 F 1 XX 0.04308 0.16126 15 F 1 YY 0.03657 0.15357 16 F 1 ZZ 0.03642 0.15359 17 F 1 XY 0.00528 0.00483 18 F 1 XZ 0.00497 0.00407 19 F 1 YZ 0.00350 0.00348 20 F 2 S 1.99489 1.97783 21 F 2 S 0.99382 0.84087 22 F 2 X 1.10767 1.05831 23 F 2 Y 0.98223 0.91039 24 F 2 Z 1.16484 1.12017 25 F 2 S 0.79178 0.46987 26 F 2 X 0.69421 0.67337 27 F 2 Y 0.57351 0.59291 28 F 2 Z 0.72348 0.70159 29 F 2 S 0.05195 0.11138 30 F 2 X 0.07963 0.13550 31 F 2 Y 0.04289 0.11983 32 F 2 Z 0.09341 0.14128 33 F 2 XX 0.04003 0.15505 34 F 2 YY 0.04013 0.15799 35 F 2 ZZ 0.03558 0.15245 36 F 2 XY 0.00639 0.00873 37 F 2 XZ 0.00368 0.00355 38 F 2 YZ 0.00473 0.00396 39 H 3 S 0.43132 0.37335 40 H 3 S 0.07090 0.14247 41 H 3 X 0.03243 0.07922 42 H 3 Y 0.01218 0.03225 43 H 3 Z 0.01183 0.03094 44 H 4 S 0.43437 0.37784 45 H 4 S 0.07976 0.13508 46 H 4 X 0.01559 0.03961 47 H 4 Y 0.02764 0.06518 48 H 4 Z 0.01189 0.03108 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 1 9.2382394 2 -0.0084441 9.2016433 3 0.2169798 0.0044563 0.3389314 4 0.0004918 0.2271699 -0.0017072 0.3432930 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 F 9.447267 -0.447267 9.357945 -0.357945 2 F 9.424825 -0.424825 9.335026 -0.335026 3 H 0.558660 0.441340 0.658232 0.341768 4 H 0.569247 0.430753 0.648797 0.351203 ------------------------------- 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 3 0.932 0.742 2 4 0.930 0.775 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 F 1.046 0.741 0.305 2 F 1.104 0.799 0.304 3 H 0.807 0.767 0.040 4 H 0.815 0.775 0.040 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 3.257276 -1.529139 0.000000 3.598349 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 15.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.7 SECONDS, CPU UTILIZATION IS 100.06% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -200.4395093881 2.842221756E-05-3.751592852E-05 0.000000000E+00-2.327428070E-06-3.747816721E-05 0.000000000E+00-1.328893197E-05 5.603850938E-05 0.000000000E+00-1.280585752E-05 1.895558634E-05 0.000000000E+00 3.257276457E+00-1.529138719E+00-2.660732583E-17 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 15.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.7 SECONDS, CPU UTILIZATION IS 100.06% 591931 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Sat Aug 6 22:34:44 2005 DATA SERVER STATS: TOTAL DISTRIBUTED MEMORY USED (MEMDDI)= 0 MWORDS. FIRST DATA SERVER'S MAXIMUM MEMORY= 0 WORDS, CPU= 0.0 SECONDS. ddikick: all processes have ended gracefully. ----- accounting info ----- 土 8月 6 22:34:47 JST 2005 Files used on the master node were: -rw-r--r-- 1 user chem 364 8月 6 22:34 /work/user/scr/d2_gms_4.F05 -rw-r--r-- 1 user chem 3780252 8月 6 22:34 /work/user/scr/d2_gms_4.F08 -rw-r--r-- 1 user chem 716024 8月 6 22:34 /work/user/scr/d2_gms_4.F09 -rw-r--r-- 1 user chem 695640 8月 6 22:34 /work/user/scr/d2_gms_4.F10 -rw-r--r-- 1 user chem 231264 8月 6 22:34 /work/user/scr/d2_gms_4.F15 -rw-r--r-- 1 user chem 2416800 8月 6 22:34 /work/user/scr/d2_gms_4.F16 14.636u 1.148s 0:18.83 83.7% 0+0k 0+0io 5621pf+0w