----- GAMESS execution script ----- This job is running on host at 日 8月 7 17:27:18 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 d3_gms 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 Sun Aug 7 17:27:18 2005 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL RUNTYP=OPTIMIZE SCFTYP=RHF MULT=1 MAXIT=100 INPUT CARD> UNITS=ANGS COORD=ZMT ICHARG=1 NZVAR=9 $END INPUT CARD> $SYSTEM TIMLIM=10000 MWORDS=30 MEMDDI=10 $END INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DATA INPUT CARD>CH2OH+ RHF/6-31G(D) OPTIMIZE INPUT CARD>C1 INPUT CARD> C INPUT CARD> H 1 R1 INPUT CARD> H 1 R2 2 A1 INPUT CARD> O 1 R3 2 A2 3 D1 INPUT CARD> H 4 R4 1 A3 2 D2 INPUT CARD> INPUT CARD> A1=120.0 INPUT CARD> A2=120.0 INPUT CARD> A3=120.0 INPUT CARD> R1=1.0 INPUT CARD> R2=1.0 INPUT CARD> R3=1.2 INPUT CARD> R4=1.0 INPUT CARD> D1=180.0 INPUT CARD> D2=80.0 INPUT CARD> $END INPUT CARD> $ZMAT DLC=.TRUE. AUTO=.TRUE. IFZMAT(1)=3,5,4,1,2 FVALUE(1)=80 $END ..... DONE SETTING UP THE RUN ..... 30000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPLE NDFUNC= 1 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- CH2OH+ RHF/6-31G(D) OPTIMIZE THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 YOUR FULLY SUBSTITUTED Z-MATRIX IS C H 1 1.0000000 H 1 1.0000000 2 120.0000 O 1 1.2000000 2 120.0000 3 180.0000 0 H 4 1.0000000 1 120.0000 2 80.0000 0 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 2.177 IYY= 14.380 IZZ= 15.295 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 1.2130369577 -0.0115089946 0.0311061525 H 1.0 2.1329029830 -1.6561941549 -0.1100374894 H 1.0 2.1781167096 1.5908411668 0.2997310613 O 8.0 -1.0488979750 0.0392930042 -0.1218713676 H 1.0 -2.1076756431 -0.4212197111 1.3741173346 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C H H O 1 C 0.0000000 1.0000000 * 1.0000000 * 1.2000000 * 2 H 1.0000000 * 0.0000000 1.7320508 * 1.9078784 * 3 H 1.0000000 * 1.7320508 * 0.0000000 1.9078784 * 4 O 1.2000000 * 1.9078784 * 1.9078784 * 0.0000000 5 H 1.9078784 * 2.4656698 * 2.5691384 * 1.0000000 * H 1 C 1.9078784 * 2 H 2.4656698 * 3 H 2.5691384 * 4 O 1.0000000 * 5 H 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENTS C 1 S 1 3047.5248800 0.001834737132 1 S 2 457.3695180 0.014037322813 1 S 3 103.9486850 0.068842622264 1 S 4 29.2101553 0.232184443216 1 S 5 9.2866630 0.467941348435 1 S 6 3.1639270 0.362311985337 2 L 7 7.8682723 -0.119332419775 0.068999066591 2 L 8 1.8812885 -0.160854151696 0.316423960957 2 L 9 0.5442493 1.143456437840 0.744308290898 3 L 10 0.1687145 1.000000000000 1.000000000000 4 D 11 0.8000000 1.000000000000 H 5 S 12 18.7311370 0.033494604338 5 S 13 2.8253944 0.234726953484 5 S 14 0.6401217 0.813757326146 6 S 15 0.1612778 1.000000000000 H 7 S 16 18.7311370 0.033494604338 7 S 17 2.8253944 0.234726953484 7 S 18 0.6401217 0.813757326146 8 S 19 0.1612778 1.000000000000 O 9 S 20 5484.6716600 0.001831074430 9 S 21 825.2349460 0.013950172200 9 S 22 188.0469580 0.068445078098 9 S 23 52.9645000 0.232714335992 9 S 24 16.8975704 0.470192897984 9 S 25 5.7996353 0.358520852987 10 L 26 15.5396162 -0.110777549525 0.070874268231 10 L 27 3.5999336 -0.148026262701 0.339752839147 10 L 28 1.0137618 1.130767015354 0.727158577316 11 L 29 0.2700058 1.000000000000 1.000000000000 12 D 30 0.8000000 1.000000000000 H 13 S 31 18.7311370 0.033494604338 13 S 32 2.8253944 0.234726953484 13 S 33 0.6401217 0.813757326146 14 S 34 0.1612778 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 14 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 36 NUMBER OF ELECTRONS = 16 CHARGE OF MOLECULE = 1 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 8 NUMBER OF OCCUPIED ORBITALS (BETA ) = 8 TOTAL NUMBER OF ATOMS = 5 THE NUCLEAR REPULSION ENERGY IS 38.5787615758 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE MULT = 1 ICHARG= 1 NZVAR = 9 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= 30000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 10 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 10000000 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS. TIMLIM= 600000.0 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 ----------------------------------------------- STATISTICS ON AUTOMATIC COORDINATE GENERATION ----------------------------------------------- NUMBER OF USER SPECIFIED BONDS 0 NUMBER OF BONDS 4 NUMBER OF ANGLES 4 NUMBER OF TORSIONS 2 NUMBER OF EXTRA COORD. 0 NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 NUMBER OF CONSTRAINED COORD. 1 TOTAL NUMBER OF PRIMITIVES 10 ----------------------------------------------- --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 3 2 1 4 5 2 1 1 2 3 1 1 4 4 1 1 3 5 1 4 5 6 2 1 4 5 7 2 2 1 4 8 2 2 1 3 9 2 3 1 4 10 3 3 1 4 5 INDEP./SYM. INTERNAL COORDINATES -------------------------------- CRD 1= 1.0000 ( 1) CRD 2= 0.3043 ( 2) -0.3377 ( 4) 0.5693 ( 7) -0.6172 ( 9) 0.2602 ( 10) CRD 3= -0.5298 ( 2) 0.1034 ( 3) -0.5411 ( 4) -0.1460 ( 6) 0.2534 ( 7) -0.5069 ( 8) 0.2535 ( 9) CRD 4= 0.3169 ( 2) 0.5445 ( 3) 0.2974 ( 4) 0.2619 ( 5) -0.4837 ( 6) -0.2099 ( 8) 0.1202 ( 9) 0.3815 ( 10) CRD 5= -0.2401 ( 2) -0.1894 ( 3) 0.7700 ( 5) 0.2018 ( 6) -0.1334 ( 7) 0.2299 ( 8) 0.4346 ( 10) CRD 6= -0.4842 ( 2) 0.5221 ( 4) -0.4256 ( 5) 0.1202 ( 6) 0.1391 ( 7) -0.1182 ( 9) 0.5105 ( 10) CRD 7= -0.3658 ( 2) -0.1857 ( 3) 0.3004 ( 4) 0.2504 ( 5) -0.5609 ( 6) 0.2264 ( 7) -0.3050 ( 9) -0.4623 ( 10) CRD 8= 0.3074 ( 2) -0.6258 ( 3) 0.2846 ( 4) 0.1598 ( 5) 0.1046 ( 6) 0.2504 ( 7) -0.5139 ( 8) 0.2636 ( 9) CRD 9= 0.4674 ( 3) 0.2386 ( 4) 0.2456 ( 5) 0.6026 ( 6) 0.3452 ( 7) -0.1995 ( 8) -0.1458 ( 9) -0.3394 ( 10) THE DETERMINANT OF THE G MATRIX IS 10**( -2) -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 TORSION 2 1 4 5 1.3962634 80.0000000 2 STRETCH 1 2 1.8897260 1.0000000 3 STRETCH 1 4 2.2676712 1.2000000 4 STRETCH 1 3 1.8897260 1.0000000 5 STRETCH 4 5 1.8897260 1.0000000 6 BEND 1 4 5 2.0943951 120.0000000 7 BEND 2 1 4 2.0943951 120.0000000 8 BEND 2 1 3 2.0943951 120.0000000 9 BEND 3 1 4 2.0943951 120.0000000 10 TORSION 3 1 4 5 -1.7453293 -100.0000000 ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 36 ..... 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 ----------------------------- ** GEOMETRY CONSTRAINTS ARE BEING APPLIED. ** TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000000 WARNING! THE RADIUS IN CARTESIANS IS 0.00000 OBTAINING INITIAL HESSIAN, HESS=GUESS DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.2500 2 0.4126 3 0.5631 4 0.4126 5 0.3332 6 0.2256 7 0.2391 8 0.2128 9 0.2391 10 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 ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.6419115605 -0.0060902981 0.0164606682 H 1.0 1.1286837335 -0.8764202671 -0.0582293360 H 1.0 1.1526098089 0.8418369526 0.1586108585 O 8.0 -0.5550529451 0.0207929639 -0.0644915551 H 1.0 -1.1153339991 -0.2228998881 0.7271516312 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 TORSION 2 1 4 5 1.3962634 80.0000000 2 STRETCH 1 2 1.8897260 1.0000000 3 STRETCH 1 4 2.2676712 1.2000000 4 STRETCH 1 3 1.8897260 1.0000000 5 STRETCH 4 5 1.8897260 1.0000000 6 BEND 1 4 5 2.0943951 120.0000000 7 BEND 2 1 4 2.0943951 120.0000000 8 BEND 2 1 3 2.0943951 120.0000000 9 BEND 3 1 4 2.0943951 120.0000000 10 TORSION 3 1 4 5 -1.7453293 -100.0000000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 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 13787 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 8 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 ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 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 60801 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 = 1189 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 3245 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 5710 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 8635 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC =12074 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1082 II,JST,KST,LST = 11 1 1 1 NREC = 3 INTLOC = 8989 II,JST,KST,LST = 12 1 1 1 NREC = 6 INTLOC = 722 II,JST,KST,LST = 13 1 1 1 NREC = 12 INTLOC = 154 II,JST,KST,LST = 14 1 1 1 NREC = 13 INTLOC = 6609 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 209954 14 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.11 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 38.5787615758 MAXIT = 100 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 224 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 40472 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -113.606808185 -113.606808185 0.268294476 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -114.051803669 -0.444995484 0.195936241 0.078032602 3 2 0 -114.087746877 -0.035943208 0.049506554 0.036342329 4 3 0 -114.098009039 -0.010262162 0.015473499 0.006126362 5 4 0 -114.098685744 -0.000676705 0.006652636 0.002791011 6 5 0 -114.098777346 -0.000091602 0.001488855 0.001072111 7 6 0 -114.098785976 -0.000008630 0.000433092 0.000194921 8 7 0 -114.098786901 -0.000000924 0.000095195 0.000057615 9 8 0 -114.098786980 -0.000000080 0.000061318 0.000038054 10 9 0 -114.098786998 -0.000000018 0.000022866 0.000011379 11 10 0 -114.098787001 -0.000000002 0.000019087 0.000005889 12 11 0 -114.098787001 -0.000000001 0.000006733 0.000003022 13 12 0 -114.098787002 0.000000000 0.000001615 0.000000850 ----------------- 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 -114.0987870016 AFTER 13 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.9286 -11.6758 -1.7980 -1.2564 -1.0859 A A A A A 1 C 1 S 0.000015 0.995613 -0.102051 -0.168378 -0.048257 2 C 1 S 0.000410 0.027712 0.197521 0.372703 0.099910 3 C 1 X -0.000050 -0.001803 -0.168236 0.065674 0.374145 4 C 1 Y 0.000013 0.000048 0.001448 0.007607 -0.109353 5 C 1 Z 0.000002 -0.000297 -0.004057 -0.013087 0.069012 6 C 1 S -0.000445 -0.007105 0.059241 0.252289 0.185920 7 C 1 X 0.000521 -0.001538 0.011803 0.043986 0.065822 8 C 1 Y -0.000151 0.000025 -0.000136 -0.003743 -0.027582 9 C 1 Z 0.000147 -0.000007 0.001478 0.005940 0.015412 10 C 1 XX -0.000529 -0.001002 0.031843 0.007337 -0.026143 11 C 1 YY -0.000060 -0.001945 -0.014983 0.020238 0.036558 12 C 1 ZZ -0.000025 -0.003226 -0.018538 -0.017188 -0.000157 13 C 1 XY -0.000004 -0.000027 -0.000354 -0.001698 0.002768 14 C 1 XZ -0.000038 0.000114 0.001320 0.008200 -0.016066 15 C 1 YZ -0.000003 0.000169 0.000677 0.004986 0.005040 16 H 2 S -0.000035 -0.000155 0.027772 0.146269 0.173603 17 H 2 S -0.000180 0.002187 -0.008093 0.018258 0.055477 18 H 3 S 0.000001 -0.000153 0.027227 0.150542 0.099422 19 H 3 S -0.000060 0.002182 -0.008422 0.022390 0.026897 20 O 4 S 0.994506 -0.000380 -0.199433 0.071853 0.009201 21 O 4 S 0.021410 0.000515 0.450112 -0.170750 -0.020110 22 O 4 X 0.000989 0.000168 0.107609 0.283018 -0.348525 23 O 4 Y -0.000340 -0.000018 -0.017095 0.030605 -0.122096 24 O 4 Z 0.000755 0.000037 0.049050 -0.095993 0.194752 25 O 4 S 0.005195 -0.002072 0.370573 -0.220555 0.001963 26 O 4 X 0.000118 -0.001917 0.029029 0.134808 -0.178904 27 O 4 Y 0.000149 0.000074 -0.011143 0.019964 -0.073315 28 O 4 Z -0.000251 -0.000236 0.032559 -0.060948 0.127180 29 O 4 XX -0.004053 -0.000514 0.022711 0.006763 -0.011799 30 O 4 YY -0.004166 0.000092 -0.000547 -0.005502 0.003386 31 O 4 ZZ -0.004419 0.000311 0.014591 -0.020163 0.022874 32 O 4 XY -0.000033 -0.000004 0.001566 -0.005952 0.001157 33 O 4 XZ 0.000072 0.000016 -0.006238 0.017631 -0.012149 34 O 4 YZ 0.000051 -0.000013 -0.005572 0.006858 -0.011260 35 H 5 S 0.000371 0.000084 0.082731 -0.146781 0.175851 36 H 5 S -0.000338 0.000117 -0.013070 -0.016922 0.040493 6 7 8 9 10 -1.0533 -0.9363 -0.7927 -0.2187 -0.0408 A A A A A 1 C 1 S -0.006946 -0.012236 0.001499 0.008627 -0.009210 2 C 1 S 0.014056 0.029008 -0.005137 -0.031293 -0.024887 3 C 1 X 0.101281 -0.195941 0.003287 0.003050 -0.094454 4 C 1 Y 0.435021 0.004936 -0.280091 -0.060240 0.015471 5 C 1 Z 0.072778 0.192603 -0.002064 0.499844 0.026573 6 C 1 S 0.037543 -0.001451 0.003720 0.029641 0.151160 7 C 1 X 0.021816 -0.046584 -0.003466 -0.062911 -0.400658 8 C 1 Y 0.132360 -0.002821 -0.132612 -0.089950 0.014667 9 C 1 Z 0.019739 0.085416 0.002310 0.633699 0.200159 10 C 1 XX -0.006551 0.014936 -0.001464 0.001657 -0.024514 11 C 1 YY 0.008278 -0.015835 0.003317 0.000178 0.002302 12 C 1 ZZ 0.000915 -0.008348 -0.001185 0.000060 0.012348 13 C 1 XY 0.009298 0.004435 -0.060976 0.001749 -0.003973 14 C 1 XZ -0.003127 -0.028798 -0.010952 0.013236 0.013488 15 C 1 YZ 0.002011 -0.001030 -0.004199 0.000256 -0.003944 16 H 2 S -0.147525 -0.050607 0.187584 -0.004956 -0.021009 17 H 2 S -0.055475 -0.031998 0.122794 -0.005126 0.167928 18 H 3 S 0.207948 -0.026046 -0.185107 0.012022 -0.026139 19 H 3 S 0.072756 -0.018448 -0.120073 0.042217 0.061215 20 O 4 S -0.006313 0.054945 -0.006622 -0.034845 0.089720 21 O 4 S 0.017080 -0.141679 0.016560 0.068258 -0.089774 22 O 4 X -0.102364 0.245247 -0.017831 -0.079210 0.079361 23 O 4 Y 0.336052 -0.067833 0.552910 -0.008677 0.063568 24 O 4 Z 0.083883 0.483738 0.101118 -0.201593 -0.241928 25 O 4 S 0.028875 -0.210345 0.027063 0.239393 -1.267335 26 O 4 X -0.053427 0.136582 -0.012754 -0.102325 0.138096 27 O 4 Y 0.188579 -0.046518 0.432628 -0.005673 0.130412 28 O 4 Z 0.051945 0.330789 0.079411 -0.258291 -0.510715 29 O 4 XX -0.001077 -0.004754 0.000189 -0.012073 0.047373 30 O 4 YY -0.004640 -0.014923 -0.009276 0.001838 0.043207 31 O 4 ZZ 0.009425 0.017753 0.007041 -0.017213 0.031033 32 O 4 XY 0.022072 -0.005057 0.007296 -0.004251 0.001790 33 O 4 XZ -0.000571 0.034637 0.004631 0.024217 -0.004646 34 O 4 YZ 0.009694 -0.009930 0.017637 0.004869 0.004848 35 H 5 S 0.026511 0.081247 -0.024002 -0.154250 0.129775 36 H 5 S 0.008835 0.015099 -0.014607 -0.284836 1.361588 11 12 13 14 15 0.0378 0.1061 0.1395 0.4554 0.5290 A A A A A 1 C 1 S -0.113863 -0.004894 0.054461 0.002571 -0.010391 2 C 1 S 0.191793 -0.003115 -0.030030 0.055797 -0.067844 3 C 1 X 0.191048 -0.013072 0.053005 0.176276 -0.107692 4 C 1 Y -0.007855 -0.439893 -0.034035 0.103885 -0.659673 5 C 1 Z 0.018142 -0.059847 -0.042525 -1.002833 -0.066908 6 C 1 S 2.151192 0.173967 -1.880601 -0.252357 0.330026 7 C 1 X 0.840492 -0.205616 2.002231 -0.390981 0.156520 8 C 1 Y -0.023339 -1.628444 -0.209000 -0.064551 2.654158 9 C 1 Z 0.096887 -0.227968 0.212643 1.112323 0.331148 10 C 1 XX -0.003982 -0.001835 0.017009 -0.021286 -0.012171 11 C 1 YY -0.018258 0.002482 -0.035453 0.027825 -0.017970 12 C 1 ZZ 0.006641 0.000580 -0.005549 -0.004653 0.011363 13 C 1 XY -0.001027 0.012172 -0.002449 -0.003768 -0.052188 14 C 1 XZ 0.002623 0.000296 0.010160 0.024740 -0.003429 15 C 1 YZ -0.004072 0.000593 -0.005997 0.004947 -0.005994 16 H 2 S -0.045632 0.002411 -0.024376 0.091431 0.277744 17 H 2 S -1.629228 -2.002635 -0.187392 0.144991 1.245497 18 H 3 S -0.049858 -0.001995 -0.028626 0.066155 -0.401950 19 H 3 S -1.624014 2.008213 0.179557 0.077131 -1.388132 20 O 4 S 0.005176 0.008879 -0.072848 -0.001867 0.007483 21 O 4 S -0.015541 -0.003910 0.016026 0.094106 -0.053534 22 O 4 X -0.017491 -0.018372 0.231624 -0.059396 -0.000315 23 O 4 Y 0.010113 0.091394 0.029355 -0.014427 -0.332522 24 O 4 Z -0.043951 0.015261 -0.074212 -0.005544 -0.062392 25 O 4 S 0.047041 -0.202294 1.816904 -0.123447 0.009812 26 O 4 X 0.018276 -0.080908 1.049863 0.100525 -0.085369 27 O 4 Y 0.021090 0.353334 0.079349 0.008671 -0.296079 28 O 4 Z -0.077254 0.048907 -0.162954 -0.100761 -0.042894 29 O 4 XX 0.010295 -0.000263 0.008813 0.042484 -0.003530 30 O 4 YY -0.012525 0.004435 -0.061092 0.033432 -0.018935 31 O 4 ZZ 0.003365 0.007381 -0.060454 0.025384 -0.008379 32 O 4 XY 0.000532 -0.015857 -0.002198 0.009434 -0.016357 33 O 4 XZ -0.003177 -0.001143 -0.001391 -0.087099 -0.008393 34 O 4 YZ -0.001853 0.004520 -0.000059 0.000813 -0.005822 35 H 5 S 0.039151 -0.007287 0.044573 0.125305 0.050229 36 H 5 S 0.176759 -0.003437 0.780656 -0.334615 -0.037240 16 17 18 19 20 0.5432 0.6108 0.7437 0.8672 0.8846 A A A A A 1 C 1 S -0.082334 0.036235 -0.025422 -0.042569 -0.015475 2 C 1 S -0.831233 -0.866720 -0.256892 -0.057808 0.000308 3 C 1 X -0.373342 0.893719 0.059358 0.058689 0.034772 4 C 1 Y 0.113811 -0.055042 0.076371 -0.314564 0.696055 5 C 1 Z -0.202966 0.069346 0.256172 0.037871 0.086007 6 C 1 S 2.825526 0.754781 0.125275 -0.559466 -0.224964 7 C 1 X 0.671615 -0.471867 -0.007541 0.299114 0.101188 8 C 1 Y -0.371070 0.154911 -0.229711 0.521982 -0.900872 9 C 1 Z 0.201817 -0.071169 -0.109017 -0.249485 -0.208428 10 C 1 XX -0.110131 0.120926 -0.109615 -0.247506 -0.098192 11 C 1 YY -0.171724 -0.138651 -0.016572 0.066973 0.040297 12 C 1 ZZ 0.073563 -0.070802 0.043131 0.070655 0.017837 13 C 1 XY 0.013368 -0.004759 -0.059747 0.110116 -0.237363 14 C 1 XZ -0.027005 0.001503 0.112942 -0.028626 -0.075649 15 C 1 YZ -0.033652 -0.009243 -0.022990 0.006677 -0.013589 16 H 2 S -0.560493 -0.090504 0.061800 -0.257975 0.641916 17 H 2 S -0.755539 -0.008875 -0.232132 0.566627 -1.158448 18 H 3 S -0.464668 -0.110531 -0.094491 0.241396 -0.656122 19 H 3 S -0.449758 -0.164720 0.236329 -0.502954 1.180121 20 O 4 S 0.022093 -0.054836 0.021601 0.006853 0.001406 21 O 4 S -0.137928 0.201997 -0.129660 0.487414 0.258799 22 O 4 X -0.153577 0.242648 -0.027150 -0.589614 -0.260136 23 O 4 Y 0.015152 -0.039463 0.155987 0.048736 -0.070502 24 O 4 Z 0.094962 0.055419 -0.420841 -0.397581 -0.051890 25 O 4 S -0.136513 -0.173171 0.244766 -0.627759 -0.385768 26 O 4 X -0.301395 0.500789 0.465242 1.050335 0.407463 27 O 4 Y 0.045071 -0.014803 -0.069097 -0.045487 -0.065758 28 O 4 Z -0.026468 0.029143 0.149462 0.543075 0.100262 29 O 4 XX 0.005879 -0.210083 0.006439 0.284322 0.134217 30 O 4 YY -0.044424 0.098377 -0.083343 0.179588 0.102681 31 O 4 ZZ 0.006975 0.108965 0.095252 0.141562 0.046733 32 O 4 XY -0.001104 -0.007396 0.060375 -0.088761 0.168869 33 O 4 XZ -0.005137 0.019274 -0.120340 0.040666 0.073784 34 O 4 YZ -0.002955 0.000133 -0.069832 0.017914 0.018803 35 H 5 S -0.065570 -0.139738 1.026427 -0.323278 -0.281152 36 H 5 S -0.249760 0.153119 -0.814334 0.679380 0.434603 21 22 23 24 25 0.9453 0.9937 1.1123 1.3002 1.4194 A A A A A 1 C 1 S 0.027131 -0.005024 0.021724 -0.030609 -0.000728 2 C 1 S -1.353708 -0.017399 -0.111014 -0.034568 -0.000095 3 C 1 X -0.545180 0.004211 -0.070673 0.128694 0.005213 4 C 1 Y 0.018523 -0.393401 0.005718 0.017951 -0.001031 5 C 1 Z -0.032670 -0.051466 -0.171449 -0.067380 0.048797 6 C 1 S 3.268645 -0.107856 1.209216 -2.667796 -0.096751 7 C 1 X 0.630471 0.097629 -0.385944 1.722667 0.041522 8 C 1 Y -0.048507 1.935708 0.407320 -0.036578 0.048830 9 C 1 Z 0.039284 0.329801 -0.229806 0.146128 -0.009547 10 C 1 XX -0.101369 -0.038512 0.178728 -0.199493 -0.024100 11 C 1 YY 0.103015 0.020101 -0.047323 0.237189 -0.162701 12 C 1 ZZ -0.213243 0.000510 -0.065432 -0.031628 0.183653 13 C 1 XY 0.005672 -0.118873 -0.038305 0.021610 -0.072779 14 C 1 XZ 0.006408 -0.034031 -0.077983 -0.127732 0.111642 15 C 1 YZ 0.046243 -0.013558 0.036996 0.058376 0.740597 16 H 2 S 0.638325 0.011715 -0.003934 0.073307 0.019716 17 H 2 S -1.522127 1.080249 0.036312 -0.033994 0.024705 18 H 3 S 0.639553 0.011138 -0.086357 0.052608 -0.003743 19 H 3 S -1.486602 -1.104703 -0.306104 -0.028767 -0.012072 20 O 4 S 0.005792 0.002017 -0.015585 -0.105828 -0.001378 21 O 4 S 0.164591 0.079817 -0.246156 -1.693740 -0.010830 22 O 4 X 0.052244 -0.090628 0.426455 -0.293891 -0.019924 23 O 4 Y -0.024340 0.808393 0.293598 0.005097 0.005624 24 O 4 Z 0.031129 0.311867 -0.738291 -0.039365 0.049667 25 O 4 S -0.629250 -0.114383 0.270028 5.252349 0.061720 26 O 4 X -0.181151 0.209702 -1.294810 1.668637 0.081925 27 O 4 Y 0.043836 -1.434841 -0.595527 -0.055439 -0.042676 28 O 4 Z -0.055608 -0.487242 1.306860 0.158178 -0.030547 29 O 4 XX 0.032021 0.040941 -0.137730 -0.600954 0.006926 30 O 4 YY 0.058542 0.038946 0.001228 -0.310774 -0.134746 31 O 4 ZZ 0.063346 0.011271 -0.157748 -0.443198 0.118457 32 O 4 XY -0.003856 0.087118 0.020980 -0.019436 -0.032380 33 O 4 XZ 0.006362 0.030497 0.073436 0.120380 -0.094085 34 O 4 YZ 0.000397 -0.021565 0.070880 0.034720 0.499151 35 H 5 S -0.007915 -0.027226 -0.311973 -0.098401 0.008024 36 H 5 S 0.052314 0.184176 -0.916090 -0.069673 0.047418 26 27 28 29 30 1.5318 1.8235 1.9341 2.0187 2.2350 A A A A A 1 C 1 S 0.015621 0.019316 0.004395 0.061111 -0.075578 2 C 1 S 0.114795 0.028834 0.007319 0.022167 -0.044903 3 C 1 X -0.028565 -0.005502 -0.001207 -0.042555 0.015440 4 C 1 Y 0.014612 0.082003 0.460578 -0.075913 -0.013001 5 C 1 Z -0.151847 0.019711 0.056456 -0.037799 -0.061740 6 C 1 S -0.316122 -0.592343 -0.084074 -1.242180 0.372007 7 C 1 X -0.222127 0.103861 0.022074 0.209059 -0.099185 8 C 1 Y -0.065410 0.282216 1.028690 -0.062267 0.050286 9 C 1 Z 0.151266 -0.057963 0.105856 -0.233823 -0.181624 10 C 1 XX 0.046658 -0.053112 -0.000410 -0.200563 0.598774 11 C 1 YY -0.207081 -0.031664 -0.077094 -0.454931 -0.129905 12 C 1 ZZ 0.154759 0.125919 0.089737 0.832235 -0.745283 13 C 1 XY 0.058205 0.060727 0.404829 -0.170137 -0.130489 14 C 1 XZ -0.537320 0.171750 0.101043 0.350625 0.464406 15 C 1 YZ 0.085476 -0.621750 0.143633 0.010676 0.138932 16 H 2 S 0.141437 0.299741 0.719136 0.337114 -0.157889 17 H 2 S 0.117356 0.155889 0.279532 0.099702 -0.023805 18 H 3 S 0.163741 0.046639 -0.653294 0.573111 -0.087919 19 H 3 S 0.156549 -0.025404 -0.260339 0.103622 -0.076099 20 O 4 S 0.016790 -0.019996 -0.003652 -0.038439 -0.025082 21 O 4 S 0.172332 -0.238111 -0.030677 -0.410182 -0.590820 22 O 4 X 0.012175 0.016423 0.006679 0.104003 -0.439945 23 O 4 Y -0.009166 0.064694 0.264936 -0.021179 0.018771 24 O 4 Z -0.061779 -0.008838 0.030543 -0.041770 -0.077995 25 O 4 S -0.499013 0.781582 0.110756 1.503113 0.799192 26 O 4 X 0.032381 0.034234 -0.025892 -0.021243 0.084909 27 O 4 Y 0.100655 -0.248350 -0.595446 -0.105388 -0.144478 28 O 4 Z -0.334727 0.267264 -0.007873 0.677158 0.535503 29 O 4 XX 0.003070 -0.077954 -0.032955 -0.172361 0.040128 30 O 4 YY -0.393279 -0.467064 0.034377 -0.192590 -0.678158 31 O 4 ZZ 0.552325 0.383546 -0.026886 0.125713 0.194928 32 O 4 XY -0.056490 -0.169185 -0.723263 0.174626 0.021241 33 O 4 XZ 0.377226 -0.131652 -0.105281 -0.083908 0.065791 34 O 4 YZ -0.121651 0.587049 -0.264028 -0.466054 -0.294145 35 H 5 S 0.266469 -0.306014 -0.066945 -0.738196 -0.487185 36 H 5 S 0.032882 -0.030679 -0.007677 -0.022066 -0.111324 31 32 33 34 35 2.3966 2.6324 2.7022 2.9591 3.8719 A A A A A 1 C 1 S 0.019931 -0.001595 0.000157 -0.056273 0.037417 2 C 1 S 0.073277 0.112016 -0.053391 -1.376614 -0.289440 3 C 1 X 0.221903 -0.198302 0.082268 1.384461 -0.222911 4 C 1 Y -0.001299 0.048795 -0.005729 -0.029165 0.012879 5 C 1 Z -0.081734 -0.270033 0.061503 0.083568 -0.045591 6 C 1 S 0.336920 0.358569 -0.157847 -1.672010 -1.632496 7 C 1 X 0.292440 -0.289791 0.109735 0.864460 0.804797 8 C 1 Y 0.035787 -0.090591 -0.161696 -0.035888 -0.027080 9 C 1 Z -0.134178 -0.128429 -0.012958 0.072668 0.068555 10 C 1 XX -0.779380 0.136506 -0.029611 -0.757832 0.408981 11 C 1 YY 0.967859 -0.282803 0.039655 0.235935 0.111625 12 C 1 ZZ -0.101499 0.127826 -0.003441 0.426839 0.218196 13 C 1 XY -0.063856 0.189671 1.189949 0.006381 -0.016729 14 C 1 XZ 0.352085 0.769614 0.009303 -0.055764 0.035925 15 C 1 YZ 0.170890 -0.087663 0.100983 -0.033429 -0.019498 16 H 2 S -0.523847 0.222791 0.480300 0.098734 0.061119 17 H 2 S 0.047293 -0.117256 -0.275697 -0.002967 0.044998 18 H 3 S -0.478278 -0.016074 -0.533888 0.114595 0.070218 19 H 3 S 0.007029 0.087236 0.287135 0.006390 0.046380 20 O 4 S -0.007384 0.032014 -0.012293 -0.069558 -0.524276 21 O 4 S 0.436959 0.189381 -0.072577 -0.552432 -0.120677 22 O 4 X 0.509971 -0.122818 0.038693 0.292865 -0.259317 23 O 4 Y -0.006730 0.007508 0.081465 -0.025915 0.023074 24 O 4 Z 0.012073 0.034363 0.003326 0.075436 -0.076166 25 O 4 S -0.187357 -0.978270 0.370919 2.932205 5.257260 26 O 4 X -0.465236 -0.095003 0.068746 2.042327 0.647802 27 O 4 Y -0.084898 0.167866 0.302261 0.022239 -0.072455 28 O 4 Z 0.343818 0.002198 0.095876 -0.072730 0.235532 29 O 4 XX -0.005304 -0.214171 0.092899 1.438578 -1.747185 30 O 4 YY -0.225235 0.393572 -0.178882 -0.674810 -1.764513 31 O 4 ZZ 0.464836 -0.070755 0.041026 -0.829557 -1.756680 32 O 4 XY -0.031797 0.029835 0.900703 -0.105530 -0.001185 33 O 4 XZ 0.244169 1.091010 -0.131295 0.319607 0.003430 34 O 4 YZ -0.175486 0.204855 0.001113 0.050026 -0.005252 35 H 5 S -0.267793 0.727510 -0.251720 0.193504 0.103937 36 H 5 S -0.027523 -0.144932 0.067066 0.214642 -0.471978 36 4.1878 A 1 C 1 S -0.475489 2 C 1 S 2.888079 3 C 1 X 0.262294 4 C 1 Y -0.005675 5 C 1 Z 0.016728 6 C 1 S 1.140829 7 C 1 X 0.482579 8 C 1 Y -0.008811 9 C 1 Z 0.030427 10 C 1 XX -2.139636 11 C 1 YY -1.866583 12 C 1 ZZ -1.689242 13 C 1 XY 0.008722 14 C 1 XZ -0.034737 15 C 1 YZ -0.025695 16 H 2 S 0.278071 17 H 2 S -0.534123 18 H 3 S 0.277935 19 H 3 S -0.536295 20 O 4 S -0.066846 21 O 4 S 0.017894 22 O 4 X 0.250333 23 O 4 Y -0.003219 24 O 4 Z 0.009946 25 O 4 S 1.021044 26 O 4 X 0.502305 27 O 4 Y -0.021099 28 O 4 Z 0.064529 29 O 4 XX 0.143294 30 O 4 YY -0.246206 31 O 4 ZZ -0.299818 32 O 4 XY -0.008310 33 O 4 XZ 0.026947 34 O 4 YZ 0.005036 35 H 5 S -0.008132 36 H 5 S -0.049531 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.17 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -226.3010739986 TWO ELECTRON ENERGY = 73.6235254212 NUCLEAR REPULSION ENERGY = 38.5787615758 ------------------ TOTAL ENERGY = -114.0987870016 ELECTRON-ELECTRON POTENTIAL ENERGY = 73.6235254212 NUCLEUS-ELECTRON POTENTIAL ENERGY = -340.6020020322 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 38.5787615758 ------------------ TOTAL POTENTIAL ENERGY = -228.3997150352 TOTAL KINETIC ENERGY = 114.3009280336 VIRIAL RATIO (V/T) = 1.9982315014 --------------------------------------- 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 -0.000205 2.000087 0.423965 0.887550 0.768132 2 -0.000006 0.000463 0.001225 0.142640 0.207325 3 -0.000002 0.000462 0.000865 0.154386 0.068697 4 2.000237 -0.001018 1.530093 0.685619 0.774338 5 -0.000024 0.000006 0.043851 0.129805 0.181508 6 7 8 2.000000 2.000000 2.000000 1 0.929384 0.359203 0.322225 2 0.137829 0.018999 0.195790 3 0.279854 0.005874 0.189280 4 0.648276 1.583711 1.290146 5 0.004657 0.032213 0.002560 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99687 1.97755 2 C 1 S 0.76597 0.39252 3 C 1 X 0.76734 0.68546 4 C 1 Y 0.91138 0.79152 5 C 1 Z 0.19041 0.16905 6 C 1 S 0.49701 0.30414 7 C 1 X 0.07715 0.23850 8 C 1 Y 0.27823 0.38182 9 C 1 Z 0.09154 0.15256 10 C 1 XX 0.04069 0.21702 11 C 1 YY 0.03485 0.19245 12 C 1 ZZ -0.02817 0.10075 13 C 1 XY 0.04846 0.09838 14 C 1 XZ 0.01791 0.03393 15 C 1 YZ 0.00070 0.00100 16 H 2 S 0.55478 0.50192 17 H 2 S 0.14948 0.27092 18 H 3 S 0.55335 0.49944 19 H 3 S 0.14607 0.26845 20 O 4 S 1.99507 1.97660 21 O 4 S 0.89772 0.68129 22 O 4 X 0.89226 0.82506 23 O 4 Y 1.19864 1.16031 24 O 4 Z 0.89296 0.83670 25 O 4 S 0.81582 0.40591 26 O 4 X 0.39099 0.47020 27 O 4 Y 0.70952 0.70644 28 O 4 Z 0.63335 0.62219 29 O 4 XX 0.03267 0.19425 30 O 4 YY 0.00552 0.14687 31 O 4 ZZ 0.02698 0.16969 32 O 4 XY 0.00665 0.02000 33 O 4 XZ 0.01062 0.01061 34 O 4 YZ 0.00264 0.00261 35 H 5 S 0.36615 0.33367 36 H 5 S 0.02842 0.16022 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.5451873 2 0.3872373 0.3872197 3 0.3865975 -0.0308894 0.3805934 4 0.3759235 -0.0389560 -0.0383282 7.9815102 5 -0.0046034 -0.0003468 0.0014433 0.2312512 0.1668314 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.690342 0.309658 5.736651 0.263349 2 H 0.704265 0.295735 0.772845 0.227155 3 H 0.699417 0.300583 0.767887 0.232113 4 O 8.511401 -0.511401 8.228726 -0.228726 5 H 0.394576 0.605424 0.493891 0.506109 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.000 0.890 1 3 1.000 0.889 1 4 1.200 1.399 4 5 1.000 0.584 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.217 3.217 0.000 2 H 0.877 0.877 0.000 3 H 0.876 0.876 0.000 4 O 1.975 1.975 0.000 5 H 0.624 0.624 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 1.00 (A.U.) DX DY DZ /D/ (DEBYE) 1.558897 -0.634816 1.963974 2.586570 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 78032 WORDS. USING 1050855 WORDS OF MEMORY. THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 5437 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.22 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 162.50% NSERCH= 0 ENERGY= -114.0987870 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0171083 0.0052867 0.0004402 2 H 1.0 -0.0394541 0.0683352 0.0042449 3 H 1.0 -0.0400389 -0.0682781 -0.0009318 4 O 8.0 0.0986386 -0.0076799 -0.0363460 5 H 1.0 -0.0020372 0.0023362 0.0325927 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 TORSION 2 1 4 5 80.0000000 0.0000000 2 SYM.CRD. -0.5119168 0.0123212 3 SYM.CRD. -1.1617184 0.0807356 4 SYM.CRD. 0.6411194 -0.0733796 5 SYM.CRD. 0.0615836 0.0641155 6 SYM.CRD. -0.7913213 -0.0040990 7 SYM.CRD. -0.2324423 0.0372021 8 SYM.CRD. 0.1037164 0.0148510 9 SYM.CRD. 1.9503608 -0.0755200 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0985978 RMS GRADIENT = 0.0406996 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.359959 TRIM/QA LAMBDA FOR NON-TS MODES = -0.07809351 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00637830 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000839 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 1NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.6844093970 -0.0073055521 0.0183632548 H 1.0 1.2198236149 -0.9456977091 -0.0835958970 H 1.0 1.2348206529 0.9195772160 0.1381967801 O 8.0 -0.5923919544 0.0205594935 -0.0583978749 H 1.0 -1.2021021785 -0.2131875447 0.6535673961 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 TORSION 2 1 4 5 1.3962634 80.0000000 2 STRETCH 1 2 2.0507175 1.0851930 3 STRETCH 1 4 2.4177347 1.2794102 4 STRETCH 1 3 2.0496553 1.0846309 5 STRETCH 4 5 1.8255954 0.9660635 6 BEND 1 4 5 2.1899612 125.4755343 7 BEND 2 1 4 2.1008409 120.3693175 8 BEND 2 1 3 2.0932013 119.9315989 9 BEND 3 1 4 2.0879937 119.6332275 10 TORSION 3 1 4 5 -1.7968675 -102.9529245 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C H H O 1 C 0.0000000 1.0851930 * 1.0846309 * 1.2794102 * 2 H 1.0851930 * 0.0000000 1.8784748 * 2.0538776 * 3 H 1.0846309 * 1.8784748 * 0.0000000 2.0458710 * 4 O 1.2794102 * 2.0538776 * 2.0458710 * 0.0000000 5 H 2.0011990 * 2.6354706 * 2.7363033 * 0.9660635 * H 1 C 2.0011990 * 2 H 2.6354706 * 3 H 2.7363033 * 4 O 0.9660635 * 5 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 162.50% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 209893 14 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.10 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 96.87% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-04 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -114.109307027 -114.109307027 0.041940121 0.027586604 2 1 0 -114.115909131 -0.006602104 0.011039875 0.006548910 3 2 0 -114.116430851 -0.000521721 0.003756614 0.001834591 4 3 0 -114.116478275 -0.000047423 0.001633308 0.000911788 5 4 0 -114.116488528 -0.000010253 0.000523025 0.000277185 6 5 0 -114.116489702 -0.000001174 0.000139278 0.000067905 7 6 0 -114.116489777 -0.000000075 0.000042865 0.000015509 8 7 0 -114.116489784 -0.000000007 0.000021892 0.000007910 ----------------- 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 -114.1164897840 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 112.50% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 114.06% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.21 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 146.87% NSERCH= 1 ENERGY= -114.1164898 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0328962 0.0050833 -0.0003201 2 H 1.0 0.0042099 -0.0013032 -0.0021109 3 H 1.0 0.0049963 0.0002745 0.0074300 4 O 8.0 -0.0453458 -0.0136981 -0.0109562 5 H 1.0 0.0032435 0.0096435 0.0059571 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 TORSION 2 1 4 5 80.0000000 0.0000000 2 SYM.CRD. -0.5238474 -0.0028268 3 SYM.CRD. -1.2549736 0.0065051 4 SYM.CRD. 0.6927981 0.0352365 5 SYM.CRD. -0.0073180 -0.0066019 6 SYM.CRD. -0.7852210 0.0033072 7 SYM.CRD. -0.2754260 -0.0109940 8 SYM.CRD. 0.1040668 -0.0212784 9 SYM.CRD. 2.0343885 0.0121241 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0453939 RMS GRADIENT = 0.0154253 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0177027824 PREDICTED ENERGY CHANGE WAS -0.0260496555 RATIO= 0.680 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.088003 RADIUS OF STEP TAKEN= 0.08800 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00095251 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000035 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 1NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.6694743286 -0.0082642819 0.0205026878 H 1.0 1.2014033656 -0.9491445937 -0.0999240555 H 1.0 1.2086638632 0.9307511206 0.1124692378 O 8.0 -0.5775718543 0.0210650805 -0.0556352174 H 1.0 -1.2149015150 -0.2175231634 0.6263038650 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 TORSION 2 1 4 5 1.3962634 80.0000000 2 STRETCH 1 2 2.0551210 1.0875233 3 STRETCH 1 4 2.3616142 1.2497125 4 STRETCH 1 3 2.0535793 1.0867075 5 STRETCH 4 5 1.8205765 0.9634077 6 BEND 1 4 5 2.2283578 127.6754964 7 BEND 2 1 4 2.0962829 120.1081625 8 BEND 2 1 3 2.1109441 120.9481854 9 BEND 3 1 4 2.0714352 118.6844952 10 TORSION 3 1 4 5 -1.8464125 -105.7916411 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C H H O 1 C 0.0000000 1.0875233 * 1.0867075 * 1.2497125 * 2 H 1.0875233 * 0.0000000 1.8918698 * 2.0268254 * 3 H 1.0867075 * 1.8918698 * 0.0000000 2.0115730 * 4 O 1.2497125 * 2.0268254 * 2.0115730 * 0.0000000 5 H 1.9903911 * 2.6270147 * 2.7306096 * 0.9634077 * H 1 C 1.9903911 * 2 H 2.6270147 * 3 H 2.7306096 * 4 O 0.9634077 * 5 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 146.87% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 209917 14 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.11 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 109.38% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 5.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -114.117880539 -114.117880539 0.009460230 0.006510909 2 1 0 -114.118680643 -0.000800103 0.004326142 0.002782843 3 2 0 -114.118776441 -0.000095798 0.001880647 0.001222784 4 3 0 -114.118788870 -0.000012430 0.000579754 0.000409072 5 4 0 -114.118791343 -0.000002472 0.000366349 0.000185631 6 5 0 -114.118791776 -0.000000433 0.000169970 0.000076147 7 6 0 -114.118791855 -0.000000079 0.000086729 0.000037732 8 7 0 -114.118791873 -0.000000018 0.000022487 0.000012575 9 8 0 -114.118791875 -0.000000002 0.000011025 0.000004042 ----------------- 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 -114.1187918753 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 120.83% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 121.88% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.22 TOTAL CPU TIME = 1.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 108.59% NSERCH= 2 ENERGY= -114.1187919 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0001661 0.0041657 0.0069845 2 H 1.0 0.0024640 -0.0032334 -0.0057772 3 H 1.0 0.0025448 0.0035894 0.0054027 4 O 8.0 -0.0108824 -0.0159705 -0.0126632 5 H 1.0 0.0057076 0.0114487 0.0060532 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 TORSION 2 1 4 5 80.0000000 0.0000000 2 SYM.CRD. -0.5236477 0.0012289 3 SYM.CRD. -1.2734064 -0.0020990 4 SYM.CRD. 0.6542174 0.0136829 5 SYM.CRD. -0.0083974 -0.0024098 6 SYM.CRD. -0.7929592 0.0041869 7 SYM.CRD. -0.2672172 -0.0007935 8 SYM.CRD. 0.1175477 -0.0017094 9 SYM.CRD. 2.0398869 -0.0066297 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0110122 RMS GRADIENT = 0.0050325 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0023020913 PREDICTED ENERGY CHANGE WAS -0.0017090854 RATIO= 1.347 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.113927 TRIM/QA LAMBDA FOR NON-TS MODES = -0.03827433 TRIM/QA STEP HAS LENGTH = 0.088003 RADIUS OF STEP TAKEN= 0.08800 CURRENT TRUST RADIUS= 0.08800 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00197879 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000201 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 1NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.6650276970 -0.0089395268 0.0225157254 H 1.0 1.1952347295 -0.9423198046 -0.1181295605 H 1.0 1.1952562831 0.9317340880 0.0820868200 O 8.0 -0.5705508826 0.0211585100 -0.0516969708 H 1.0 -1.2538079041 -0.2187736868 0.5884200771 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 TORSION 2 1 4 5 1.3962634 80.0000000 2 STRETCH 1 2 2.0458842 1.0826354 3 STRETCH 1 4 2.3398042 1.2381712 4 STRETCH 1 3 2.0436650 1.0814610 5 STRETCH 4 5 1.8264546 0.9665182 6 BEND 1 4 5 2.2912365 131.2781799 7 BEND 2 1 4 2.0965704 120.1246375 8 BEND 2 1 3 2.1140746 121.1275515 9 BEND 3 1 4 2.0616968 118.1265235 10 TORSION 3 1 4 5 -1.9012347 -108.9327258 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C H H O 1 C 0.0000000 1.0826354 * 1.0814610 * 1.2381712 * 2 H 1.0826354 * 0.0000000 1.8847187 * 2.0126357 * 3 H 1.0814610 * 1.8847187 * 0.0000000 1.9912611 * 4 O 1.2381712 * 2.0126357 * 1.9912611 * 0.0000000 5 H 2.0115189 * 2.6496304 * 2.7528089 * 0.9665182 * H 1 C 2.0115189 * 2 H 2.6496304 * 3 H 2.7528089 * 4 O 0.9665182 * 5 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 108.59% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 209929 14 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.11 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 117.19% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 5.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -114.119073374 -114.119073374 0.010696751 0.006860510 2 1 0 -114.119663531 -0.000590158 0.004213090 0.002195215 3 2 0 -114.119740380 -0.000076849 0.001099101 0.000547527 4 3 0 -114.119746392 -0.000006012 0.000687100 0.000301186 5 4 0 -114.119747568 -0.000001176 0.000144645 0.000092127 6 5 0 -114.119747733 -0.000000165 0.000094364 0.000049041 7 6 0 -114.119747768 -0.000000035 0.000056742 0.000023275 8 7 0 -114.119747775 -0.000000007 0.000019324 0.000007226 9 8 0 -114.119747776 -0.000000001 0.000008053 0.000003854 ----------------- 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 -114.1197477764 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 1.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 100.62% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 101.25% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.21 TOTAL CPU TIME = 1.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 114.38% NSERCH= 3 ENERGY= -114.1197478 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0068930 0.0039416 0.0136227 2 H 1.0 0.0001057 0.0002632 -0.0083498 3 H 1.0 -0.0003053 0.0011069 0.0024356 4 O 8.0 0.0055237 -0.0167838 -0.0164062 5 H 1.0 0.0015688 0.0114720 0.0086977 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 TORSION 2 1 4 5 80.0000000 0.0000000 2 SYM.CRD. -0.5276947 0.0015059 3 SYM.CRD. -1.2786588 -0.0010893 4 SYM.CRD. 0.6175222 0.0021327 5 SYM.CRD. -0.0073462 0.0031553 6 SYM.CRD. -0.8042445 0.0008091 7 SYM.CRD. -0.2675987 0.0037925 8 SYM.CRD. 0.1231676 0.0034538 9 SYM.CRD. 2.0647460 -0.0088567 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0070760 RMS GRADIENT = 0.0032608 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0009559011 PREDICTED ENERGY CHANGE WAS -0.0008284522 RATIO= 1.154 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.092808 RADIUS OF STEP TAKEN= 0.09281 CURRENT TRUST RADIUS= 0.12445 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00275337 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000345 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 1NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.6651572952 -0.0094476751 0.0241534912 H 1.0 1.1970528165 -0.9348332644 -0.1370582282 H 1.0 1.1892802377 0.9322021843 0.0522503081 O 8.0 -0.5677797034 0.0206863267 -0.0466621586 H 1.0 -1.2951736638 -0.2131839998 0.5377785582 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 TORSION 2 1 4 5 1.3962634 80.0000000 2 STRETCH 1 2 2.0398894 1.0794631 3 STRETCH 1 4 2.3344477 1.2353366 4 STRETCH 1 3 2.0372252 1.0780532 5 STRETCH 4 5 1.8178420 0.9619606 6 BEND 1 4 5 2.3658919 135.5556218 7 BEND 2 1 4 2.0991753 120.2738871 8 BEND 2 1 3 2.1096250 120.8726091 9 BEND 3 1 4 2.0549033 117.7372850 10 TORSION 3 1 4 5 -1.9542599 -111.9708418 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C H H O 1 C 0.0000000 1.0794631 * 1.0780532 * 1.2353366 * 2 H 1.0794631 * 0.0000000 1.8766245 * 2.0089358 * 3 H 1.0780532 * 1.8766245 * 0.0000000 1.9818942 * 4 O 1.2353366 * 2.0089358 * 1.9818942 * 0.0000000 5 H 2.0367171 * 2.6809280 * 2.7785173 * 0.9619606 * H 1 C 2.0367171 * 2 H 2.6809280 * 3 H 2.7785173 * 4 O 0.9619606 * 5 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 114.38% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 209931 14 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.11 TOTAL CPU TIME = 1.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 101.04% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -114.119489472 -114.119489472 0.010550377 0.006466384 2 1 0 -114.120088393 -0.000598920 0.004450300 0.002531544 3 2 0 -114.120164639 -0.000076246 0.001484004 0.000693600 4 3 0 -114.120170876 -0.000006237 0.000649630 0.000404767 5 4 0 -114.120172280 -0.000001404 0.000208684 0.000079982 6 5 0 -114.120172388 -0.000000109 0.000075688 0.000026627 7 6 0 -114.120172403 -0.000000015 0.000024348 0.000012580 8 7 0 -114.120172405 -0.000000002 0.000014121 0.000005811 9 8 0 -114.120172406 0.000000000 0.000005517 0.000002285 10 9 0 -114.120172406 0.000000000 0.000001856 0.000000793 ----------------- 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 -114.1201724057 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.12 TOTAL CPU TIME = 2.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 107.29% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 107.81% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.21 TOTAL CPU TIME = 2.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 101.79% NSERCH= 4 ENERGY= -114.1201724 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0028110 0.0036233 0.0196926 2 H 1.0 -0.0007028 0.0030745 -0.0104060 3 H 1.0 -0.0014998 -0.0008356 -0.0005796 4 O 8.0 0.0027213 -0.0190215 -0.0139868 5 H 1.0 0.0022922 0.0131593 0.0052799 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 TORSION 2 1 4 5 80.0000000 0.0000000 2 SYM.CRD. -0.5323950 0.0007521 3 SYM.CRD. -1.2832302 0.0004302 4 SYM.CRD. 0.5831372 -0.0033634 5 SYM.CRD. -0.0139417 -0.0006416 6 SYM.CRD. -0.8113059 0.0000287 7 SYM.CRD. -0.2760403 0.0027642 8 SYM.CRD. 0.1266091 0.0005773 9 SYM.CRD. 2.0965290 -0.0043496 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0024581 RMS GRADIENT = 0.0013449 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0004246293 PREDICTED ENERGY CHANGE WAS -0.0003813280 RATIO= 1.114 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.022817 RADIUS OF STEP TAKEN= 0.02282 CURRENT TRUST RADIUS= 0.13125 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00023885 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 1NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.6663195438 -0.0092492633 0.0236721436 H 1.0 1.2010263928 -0.9340857777 -0.1391061309 H 1.0 1.1926573688 0.9325831417 0.0497027408 O 8.0 -0.5681935215 0.0202397609 -0.0453563264 H 1.0 -1.3097954738 -0.2095875779 0.5273808531 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 TORSION 2 1 4 5 1.3962634 80.0000000 2 STRETCH 1 2 2.0420680 1.0806159 3 STRETCH 1 4 2.3372000 1.2367930 4 STRETCH 1 3 2.0394665 1.0792393 5 STRETCH 4 5 1.8231909 0.9647911 6 BEND 1 4 5 2.3868335 136.7554868 7 BEND 2 1 4 2.1012251 120.3913291 8 BEND 2 1 3 2.1050421 120.6100304 9 BEND 3 1 4 2.0570680 117.8613155 10 TORSION 3 1 4 5 -1.9567647 -112.1143566 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C H H O 1 C 0.0000000 1.0806159 * 1.0792393 * 1.2367930 * 2 H 1.0806159 * 0.0000000 1.8762121 * 2.0123780 * 3 H 1.0792393 * 1.8762121 * 0.0000000 1.9854477 * 4 O 1.2367930 * 2.0123780 * 1.9854477 * 0.0000000 5 H 2.0491189 * 2.6969110 * 2.7919528 * 0.9647911 * H 1 C 2.0491189 * 2 H 2.6969110 * 3 H 2.7919528 * 4 O 0.9647911 * 5 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 102.23% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 209930 14 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.10 TOTAL CPU TIME = 2.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 106.70% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -114.120185435 -114.120185435 0.003124180 0.001695011 2 1 0 -114.120221239 -0.000035804 0.001169976 0.000483491 3 2 0 -114.120225276 -0.000004037 0.000273593 0.000229298 4 3 0 -114.120225654 -0.000000378 0.000118847 0.000080710 5 4 0 -114.120225734 -0.000000080 0.000035167 0.000023405 6 5 0 -114.120225744 -0.000000010 0.000025537 0.000012651 7 6 0 -114.120225747 -0.000000002 0.000009790 0.000004920 8 7 0 -114.120225747 0.000000000 0.000004675 0.000001612 ----------------- 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 -114.1202257470 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 2.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 111.16% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 111.61% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.21 TOTAL CPU TIME = 2.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 105.86% NSERCH= 5 ENERGY= -114.1202257 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0001267 0.0037575 0.0196501 2 H 1.0 0.0002530 0.0025397 -0.0103855 3 H 1.0 -0.0004738 -0.0002954 -0.0008761 4 O 8.0 0.0010419 -0.0183027 -0.0148827 5 H 1.0 -0.0006944 0.0123009 0.0064943 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 TORSION 2 1 4 5 80.0000000 0.0000000 2 SYM.CRD. -0.5337132 -0.0002820 3 SYM.CRD. -1.2841892 0.0003495 4 SYM.CRD. 0.5802673 -0.0000869 5 SYM.CRD. -0.0115424 0.0004558 6 SYM.CRD. -0.8118076 -0.0015775 7 SYM.CRD. -0.2815644 0.0019034 8 SYM.CRD. 0.1298020 -0.0004485 9 SYM.CRD. 2.1059193 0.0000754 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0027011 RMS GRADIENT = 0.0011209 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000533412 PREDICTED ENERGY CHANGE WAS -0.0000449520 RATIO= 1.187 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.016905 RADIUS OF STEP TAKEN= 0.01690 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00014619 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 1NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.6664771404 -0.0089228797 0.0227486220 H 1.0 1.2031021262 -0.9339469882 -0.1385291344 H 1.0 1.1949596432 0.9327048848 0.0512464574 O 8.0 -0.5681670172 0.0196676140 -0.0442732313 H 1.0 -1.3164706002 -0.2046539185 0.5190668524 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 TORSION 2 1 4 5 1.3962634 80.0000000 2 STRETCH 1 2 2.0437424 1.0815020 3 STRETCH 1 4 2.3371988 1.2367924 4 STRETCH 1 3 2.0412266 1.0801707 5 STRETCH 4 5 1.8200626 0.9631357 6 BEND 1 4 5 2.4016625 137.6051235 7 BEND 2 1 4 2.1025133 120.4651407 8 BEND 2 1 3 2.1022455 120.4497964 9 BEND 3 1 4 2.0597319 118.0139467 10 TORSION 3 1 4 5 -1.9509291 -111.7800049 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C H H O 1 C 0.0000000 1.0815020 * 1.0801707 * 1.2367924 * 2 H 1.0815020 * 0.0000000 1.8762916 * 2.0138668 * 3 H 1.0801707 * 1.8762916 * 0.0000000 1.9878070 * 4 O 1.2367924 * 2.0138668 * 1.9878070 * 0.0000000 5 H 2.0534664 * 2.7041723 * 2.7963767 * 0.9631357 * H 1 C 2.0534664 * 2 H 2.7041723 * 3 H 2.7963767 * 4 O 0.9631357 * 5 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 105.86% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 209923 14 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.12 TOTAL CPU TIME = 2.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 110.55% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -114.120229188 -114.120229188 0.001498898 0.001066828 2 1 0 -114.120247178 -0.000017990 0.000728350 0.000447167 3 2 0 -114.120249708 -0.000002529 0.000270420 0.000152433 4 3 0 -114.120250025 -0.000000318 0.000094874 0.000065008 5 4 0 -114.120250091 -0.000000066 0.000077097 0.000033317 6 5 0 -114.120250107 -0.000000015 0.000027937 0.000011668 7 6 0 -114.120250109 -0.000000002 0.000010815 0.000005732 8 7 0 -114.120250109 0.000000000 0.000004092 0.000001729 9 8 0 -114.120250109 0.000000000 0.000002043 0.000000609 ----------------- 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 -114.1202501095 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 2.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.9 SECONDS, CPU UTILIZATION IS 101.74% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 2.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.9 SECONDS, CPU UTILIZATION IS 102.43% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.21 TOTAL CPU TIME = 3.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 2.9 SECONDS, CPU UTILIZATION IS 109.72% NSERCH= 6 ENERGY= -114.1202501 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0001840 0.0039589 0.0186532 2 H 1.0 0.0009161 0.0020090 -0.0099807 3 H 1.0 0.0002743 0.0001132 -0.0007727 4 O 8.0 -0.0016129 -0.0185464 -0.0131152 5 H 1.0 0.0002384 0.0124653 0.0052153 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 TORSION 2 1 4 5 80.0000000 0.0000000 2 SYM.CRD. -0.5335896 -0.0003983 3 SYM.CRD. -1.2847991 0.0001008 4 SYM.CRD. 0.5783145 0.0008556 5 SYM.CRD. -0.0107301 -0.0012146 6 SYM.CRD. -0.8085672 -0.0008015 7 SYM.CRD. -0.2882438 0.0006287 8 SYM.CRD. 0.1322426 -0.0007835 9 SYM.CRD. 2.1096733 0.0010641 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0019213 RMS GRADIENT = 0.0009074 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000243625 PREDICTED ENERGY CHANGE WAS -0.0000173334 RATIO= 1.406 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.022558 RADIUS OF STEP TAKEN= 0.02256 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00023025 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 1NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.6661243323 -0.0083878765 0.0211949448 H 1.0 1.2035373011 -0.9341136670 -0.1363561947 H 1.0 1.1960864908 0.9327944071 0.0554904284 O 8.0 -0.5674692853 0.0188415733 -0.0429612071 H 1.0 -1.3249053047 -0.1978370935 0.5103265391 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 TORSION 2 1 4 5 1.3962634 80.0000000 2 STRETCH 1 2 2.0445781 1.0819442 3 STRETCH 1 4 2.3348715 1.2355609 4 STRETCH 1 3 2.0421811 1.0806758 5 STRETCH 4 5 1.8192343 0.9626974 6 BEND 1 4 5 2.4199623 138.6536258 7 BEND 2 1 4 2.1027459 120.4784646 8 BEND 2 1 3 2.1015759 120.4114284 9 BEND 3 1 4 2.0624365 118.1689065 10 TORSION 3 1 4 5 -1.9382740 -111.0549169 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C H H O 1 C 0.0000000 1.0819442 * 1.0806758 * 1.2355609 * 2 H 1.0819442 * 0.0000000 1.8767542 * 2.0132835 * 3 H 1.0806758 * 1.8767542 * 0.0000000 1.9887512 * 4 O 1.2355609 * 2.0132835 * 1.9887512 * 0.0000000 5 H 2.0589657 * 2.7117013 * 2.8001077 * 0.9626974 * H 1 C 2.0589657 * 2 H 2.7117013 * 3 H 2.8001077 * 4 O 0.9626974 * 5 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 2.9 SECONDS, CPU UTILIZATION IS 109.72% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 209923 14 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.10 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 101.87% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -114.120235835 -114.120235835 0.002016381 0.001336607 2 1 0 -114.120266811 -0.000030975 0.000964110 0.000490943 3 2 0 -114.120271457 -0.000004646 0.000292586 0.000173088 4 3 0 -114.120271878 -0.000000421 0.000160663 0.000085327 5 4 0 -114.120272007 -0.000000130 0.000081038 0.000038961 6 5 0 -114.120272032 -0.000000024 0.000042536 0.000014591 7 6 0 -114.120272036 -0.000000005 0.000010852 0.000005728 8 7 0 -114.120272037 -0.000000001 0.000005300 0.000001722 9 8 0 -114.120272037 0.000000000 0.000002005 0.000000680 ----------------- 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 -114.1202720369 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.12 TOTAL CPU TIME = 3.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 105.63% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 105.94% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.21 TOTAL CPU TIME = 3.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.5 SECONDS, CPU UTILIZATION IS 102.27% NSERCH= 7 ENERGY= -114.1202720 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0005021 0.0043005 0.0167252 2 H 1.0 0.0012220 0.0015649 -0.0091757 3 H 1.0 0.0006922 0.0003094 -0.0004296 4 O 8.0 -0.0016910 -0.0183219 -0.0118041 5 H 1.0 0.0002789 0.0121471 0.0046843 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 TORSION 2 1 4 5 80.0000000 0.0000000 2 SYM.CRD. -0.5328379 -0.0003418 3 SYM.CRD. -1.2856830 -0.0000515 4 SYM.CRD. 0.5759474 0.0011852 5 SYM.CRD. -0.0063435 -0.0012627 6 SYM.CRD. -0.8038262 -0.0003261 7 SYM.CRD. -0.2970987 -0.0000367 8 SYM.CRD. 0.1349209 -0.0002643 9 SYM.CRD. 2.1125444 0.0011576 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0018872 RMS GRADIENT = 0.0006833 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000219274 PREDICTED ENERGY CHANGE WAS -0.0000152611 RATIO= 1.437 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.021668 RADIUS OF STEP TAKEN= 0.02167 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00019656 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 1NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.6656310870 -0.0078771702 0.0196834848 H 1.0 1.2018573805 -0.9344590272 -0.1340423939 H 1.0 1.1950257015 0.9330052895 0.0598854753 O 8.0 -0.5664641921 0.0180609308 -0.0417536467 H 1.0 -1.3322431630 -0.1913941481 0.5024495323 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 TORSION 2 1 4 5 1.3962634 80.0000000 2 STRETCH 1 2 2.0438103 1.0815379 3 STRETCH 1 4 2.3317305 1.2338987 4 STRETCH 1 3 2.0415467 1.0803401 5 STRETCH 4 5 1.8189002 0.9625206 6 BEND 1 4 5 2.4367424 139.6150577 7 BEND 2 1 4 2.1013460 120.3982555 8 BEND 2 1 3 2.1042018 120.5618819 9 BEND 3 1 4 2.0633242 118.2197703 10 TORSION 3 1 4 5 -1.9252812 -110.3104887 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C H H O 1 C 0.0000000 1.0815379 * 1.0803401 * 1.2338987 * 2 H 1.0815379 * 0.0000000 1.8775190 * 2.0106647 * 3 H 1.0803401 * 1.8775190 * 0.0000000 1.9875362 * 4 O 1.2338987 * 2.0106647 * 1.9875362 * 0.0000000 5 H 2.0635511 * 2.7164191 * 2.8012899 * 0.9625206 * H 1 C 2.0635511 * 2 H 2.7164191 * 3 H 2.8012899 * 4 O 0.9625206 * 5 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.5 SECONDS, CPU UTILIZATION IS 102.56% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 209919 14 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.09 TOTAL CPU TIME = 3.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.5 SECONDS, CPU UTILIZATION IS 105.11% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -114.120251370 -114.120251370 0.001946336 0.001282136 2 1 0 -114.120279650 -0.000028281 0.000914295 0.000500635 3 2 0 -114.120283953 -0.000004303 0.000255511 0.000160617 4 3 0 -114.120284315 -0.000000362 0.000174924 0.000078537 5 4 0 -114.120284419 -0.000000104 0.000061558 0.000031159 6 5 0 -114.120284438 -0.000000019 0.000042088 0.000013072 7 6 0 -114.120284442 -0.000000005 0.000007320 0.000003487 8 7 0 -114.120284443 0.000000000 0.000005094 0.000001623 ----------------- 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 -114.1202844427 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 3.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.5 SECONDS, CPU UTILIZATION IS 108.24% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 99.48% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.21 TOTAL CPU TIME = 4.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 104.95% NSERCH= 8 ENERGY= -114.1202844 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0010423 0.0045924 0.0148224 2 H 1.0 0.0009068 0.0014961 -0.0083347 3 H 1.0 0.0004655 0.0001419 -0.0000779 4 O 8.0 -0.0005404 -0.0179945 -0.0108141 5 H 1.0 0.0002105 0.0117641 0.0044044 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 TORSION 2 1 4 5 80.0000000 0.0000000 2 SYM.CRD. -0.5317869 -0.0001098 3 SYM.CRD. -1.2869122 0.0000056 4 SYM.CRD. 0.5727935 0.0005364 5 SYM.CRD. -0.0008928 -0.0005939 6 SYM.CRD. -0.7992498 0.0000379 7 SYM.CRD. -0.3051472 -0.0001816 8 SYM.CRD. 0.1359628 0.0001930 9 SYM.CRD. 2.1140912 0.0004086 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0007063 RMS GRADIENT = 0.0002900 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000124058 PREDICTED ENERGY CHANGE WAS -0.0000100141 RATIO= 1.239 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.006532 RADIUS OF STEP TAKEN= 0.00653 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001392 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 1NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.6655400582 -0.0077494844 0.0192920957 H 1.0 1.2004982276 -0.9347442613 -0.1334946859 H 1.0 1.1937457947 0.9332937918 0.0610165025 O 8.0 -0.5661022470 0.0178578071 -0.0414333414 H 1.0 -1.3342645683 -0.1896940297 0.5003475250 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 TORSION 2 1 4 5 1.3962634 80.0000000 2 STRETCH 1 2 2.0430406 1.0811306 3 STRETCH 1 4 2.3307961 1.2334043 4 STRETCH 1 3 2.0408207 1.0799559 5 STRETCH 4 5 1.8191276 0.9626410 6 BEND 1 4 5 2.4412919 139.8757201 7 BEND 2 1 4 2.1001209 120.3280667 8 BEND 2 1 3 2.1066651 120.7030175 9 BEND 3 1 4 2.0625947 118.1779705 10 TORSION 3 1 4 5 -1.9218302 -110.1127568 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C H H O 1 C 0.0000000 1.0811306 * 1.0799559 * 1.2334043 * 2 H 1.0811306 * 0.0000000 1.8781497 * 2.0091797 * 3 H 1.0799559 * 1.8781497 * 0.0000000 1.9863495 * 4 O 1.2334043 * 2.0091797 * 1.9863495 * 0.0000000 5 H 2.0648818 * 2.7169612 * 2.8008838 * 0.9626410 * H 1 C 2.0648818 * 2 H 2.7169612 * 3 H 2.8008838 * 4 O 0.9626410 * 5 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 4.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 104.95% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 209918 14 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.10 TOTAL CPU TIME = 4.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 107.55% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -114.120283604 -114.120283604 0.000541035 0.000352310 2 1 0 -114.120285855 -0.000002252 0.000242182 0.000148989 3 2 0 -114.120286189 -0.000000333 0.000068009 0.000041539 4 3 0 -114.120286217 -0.000000029 0.000047470 0.000022305 5 4 0 -114.120286224 -0.000000007 0.000016201 0.000008155 6 5 0 -114.120286225 -0.000000001 0.000009897 0.000003059 7 6 0 -114.120286225 0.000000000 0.000001893 0.000000937 ----------------- 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 -114.1202862252 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 4.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.2 SECONDS, CPU UTILIZATION IS 101.44% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 4.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.2 SECONDS, CPU UTILIZATION IS 101.68% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.22 TOTAL CPU TIME = 4.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.2 SECONDS, CPU UTILIZATION IS 106.97% NSERCH= 9 ENERGY= -114.1202862 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0008721 0.0046512 0.0143363 2 H 1.0 0.0005634 0.0015775 -0.0081024 3 H 1.0 0.0001342 0.0000049 0.0000065 4 O 8.0 0.0001124 -0.0178566 -0.0106829 5 H 1.0 0.0000621 0.0116230 0.0044425 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 TORSION 2 1 4 5 80.0000000 0.0000000 2 SYM.CRD. -0.5314074 -0.0000081 3 SYM.CRD. -1.2876456 0.0000415 4 SYM.CRD. 0.5714665 0.0000847 5 SYM.CRD. 0.0011187 -0.0001062 6 SYM.CRD. -0.7981277 0.0000420 7 SYM.CRD. -0.3071129 -0.0000555 8 SYM.CRD. 0.1354007 0.0001512 9 SYM.CRD. 2.1142324 0.0000404 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0002612 RMS GRADIENT = 0.0000869 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000017826 PREDICTED ENERGY CHANGE WAS -0.0000015150 RATIO= 1.177 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.001175 RADIUS OF STEP TAKEN= 0.00117 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000030 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 1NSERCH= 10 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.6655818974 -0.0077515796 0.0192973181 H 1.0 1.2000603858 -0.9348901826 -0.1335307874 H 1.0 1.1932846091 0.9334530920 0.0610152209 O 8.0 -0.5660750293 0.0178582710 -0.0414352400 H 1.0 -1.3342956771 -0.1896898235 0.5003528578 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 TORSION 2 1 4 5 1.3962634 80.0000000 2 STRETCH 1 2 2.0428363 1.0810225 3 STRETCH 1 4 2.3308244 1.2334193 4 STRETCH 1 3 2.0406213 1.0798503 5 STRETCH 4 5 1.8192218 0.9626908 6 BEND 1 4 5 2.4413184 139.8772415 7 BEND 2 1 4 2.0996680 120.3021126 8 BEND 2 1 3 2.1075877 120.7558791 9 BEND 3 1 4 2.0621138 118.1504177 10 TORSION 3 1 4 5 -1.9218065 -110.1114016 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C H H O 1 C 0.0000000 1.0810225 * 1.0798503 * 1.2334193 * 2 H 1.0810225 * 0.0000000 1.8784570 * 2.0088418 * 3 H 1.0798503 * 1.8784570 * 0.0000000 1.9859900 * 4 O 1.2334193 * 2.0088418 * 1.9859900 * 0.0000000 5 H 2.0649519 * 2.7166326 * 2.8005588 * 0.9626908 * H 1 C 2.0649519 * 2 H 2.7166326 * 3 H 2.8005588 * 4 O 0.9626908 * 5 H 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 99.33% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 209918 14 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.10 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-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -114.120286340 -114.120286340 0.000086941 0.000052400 2 1 0 -114.120286365 -0.000000025 0.000031905 0.000016853 3 2 0 -114.120286367 -0.000000002 0.000009199 0.000006094 4 3 0 -114.120286367 0.000000000 0.000002202 0.000001383 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -114.1202863675 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 4.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 102.68% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 4.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 103.12% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.21 TOTAL CPU TIME = 4.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.8 SECONDS, CPU UTILIZATION IS 100.62% NSERCH= 10 ENERGY= -114.1202864 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0006788 0.0046464 0.0143417 2 H 1.0 0.0004476 0.0015969 -0.0080994 3 H 1.0 0.0000153 -0.0000127 0.0000048 4 O 8.0 0.0001947 -0.0178421 -0.0107217 5 H 1.0 0.0000211 0.0116115 0.0044746 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 TORSION 2 1 4 5 80.0000000 0.0000000 2 SYM.CRD. -0.5313638 0.0000045 3 SYM.CRD. -1.2879019 0.0000206 4 SYM.CRD. 0.5712655 -0.0000116 5 SYM.CRD. 0.0013639 0.0000030 6 SYM.CRD. -0.7981578 0.0000097 7 SYM.CRD. -0.3070474 -0.0000040 8 SYM.CRD. 0.1349596 0.0000423 9 SYM.CRD. 2.1140959 -0.0000126 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0000676 RMS GRADIENT = 0.0000220 1 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.6655818974 -0.0077515796 0.0192973181 H 1.0 1.2000603858 -0.9348901826 -0.1335307874 H 1.0 1.1932846091 0.9334530920 0.0610152209 O 8.0 -0.5660750293 0.0178582710 -0.0414352400 H 1.0 -1.3342956771 -0.1896898235 0.5003528578 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 TORSION 2 1 4 5 1.3962634 80.0000000 2 STRETCH 1 2 2.0428363 1.0810225 3 STRETCH 1 4 2.3308244 1.2334193 4 STRETCH 1 3 2.0406213 1.0798503 5 STRETCH 4 5 1.8192218 0.9626908 6 BEND 1 4 5 2.4413184 139.8772415 7 BEND 2 1 4 2.0996680 120.3021126 8 BEND 2 1 3 2.1075877 120.7558791 9 BEND 3 1 4 2.0621138 118.1504177 10 TORSION 3 1 4 5 -1.9218065 -110.1114016 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C H H O 1 C 0.0000000 1.0810225 * 1.0798503 * 1.2334193 * 2 H 1.0810225 * 0.0000000 1.8784570 * 2.0088418 * 3 H 1.0798503 * 1.8784570 * 0.0000000 1.9859900 * 4 O 1.2334193 * 2.0088418 * 1.9859900 * 0.0000000 5 H 2.0649519 * 2.7166326 * 2.8005588 * 0.9626908 * H 1 C 2.0649519 * 2 H 2.7166326 * 3 H 2.8005588 * 4 O 0.9626908 * 5 H 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 37.3105148237 ELECTRONIC ENERGY = -151.4308011912 TOTAL ENERGY = -114.1202863675 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -20.9287 -11.6887 -1.7705 -1.2612 -1.0674 A A A A A 1 C 1 S -0.000021 -0.995815 -0.093051 -0.155317 0.079849 2 C 1 S -0.000418 -0.026373 0.180901 0.344965 -0.171357 3 C 1 X 0.000215 0.002038 -0.152449 -0.023300 -0.390614 4 C 1 Y -0.000016 -0.000040 0.001325 0.012283 0.063379 5 C 1 Z -0.000005 0.000202 -0.001007 -0.023181 -0.019875 6 C 1 S 0.000607 0.006400 0.052461 0.229677 -0.260096 7 C 1 X -0.000511 0.001380 0.013072 0.030147 -0.085958 8 C 1 Y 0.000139 -0.000080 0.000172 -0.002191 0.017751 9 C 1 Z -0.000093 -0.000078 0.000037 0.000013 -0.001230 10 C 1 XX 0.000287 0.000654 0.028730 0.019885 0.029808 11 C 1 YY 0.000069 0.001724 -0.012695 0.011397 -0.042934 12 C 1 ZZ 0.000018 0.002763 -0.016052 -0.017987 0.001052 13 C 1 XY 0.000004 0.000035 0.000347 -0.002632 -0.002501 14 C 1 XZ 0.000022 -0.000003 -0.000819 0.006480 0.012457 15 C 1 YZ 0.000002 -0.000112 0.000635 0.003064 -0.005766 16 H 2 S 0.000015 0.000151 0.022927 0.108841 -0.183902 17 H 2 S 0.000131 -0.001953 -0.006390 0.013073 -0.061012 18 H 3 S -0.000013 0.000156 0.023249 0.114385 -0.138045 19 H 3 S 0.000019 -0.001869 -0.006317 0.017194 -0.042874 20 O 4 S -0.994473 0.000341 -0.203156 0.062912 -0.020019 21 O 4 S -0.021320 -0.000366 0.462381 -0.149314 0.043290 22 O 4 X -0.000586 -0.000114 0.078913 0.362417 0.322293 23 O 4 Y 0.000347 0.000002 -0.017187 0.036075 0.086154 24 O 4 Z -0.000588 0.000017 0.038605 -0.092851 -0.122053 25 O 4 S -0.005520 0.001208 0.390369 -0.201256 0.049763 26 O 4 X -0.000096 0.002406 0.023660 0.167038 0.168911 27 O 4 Y -0.000137 0.000077 -0.010491 0.021601 0.050921 28 O 4 Z 0.000154 -0.000094 0.024011 -0.053365 -0.077084 29 O 4 XX 0.004310 0.000812 0.032264 -0.007638 -0.002980 30 O 4 YY 0.004251 -0.000014 0.000378 -0.003902 -0.002707 31 O 4 ZZ 0.004458 -0.000279 0.008778 -0.010857 -0.009307 32 O 4 XY 0.000017 -0.000035 0.003246 -0.008706 -0.004042 33 O 4 XZ -0.000012 0.000135 -0.009543 0.020259 0.012056 34 O 4 YZ -0.000030 0.000045 -0.003842 0.005231 0.005715 35 H 5 S -0.000334 0.000308 0.087373 -0.185121 -0.150037 36 H 5 S 0.000458 0.000385 -0.011917 -0.015469 -0.032423 6 7 8 9 10 -1.0174 -0.9065 -0.7850 -0.2056 -0.0261 A A A A A 1 C 1 S 0.005932 -0.013482 -0.002233 0.000661 -0.038929 2 C 1 S -0.011512 0.037552 0.007491 -0.019925 0.046856 3 C 1 X -0.074343 -0.133797 -0.012738 0.047559 -0.116433 4 C 1 Y -0.419001 0.002796 0.293434 -0.050826 0.016890 5 C 1 Z -0.046300 0.222817 0.002516 0.495859 0.030760 6 C 1 S -0.032917 0.000426 -0.001429 0.071647 0.418167 7 C 1 X -0.017910 -0.031995 0.000355 0.000840 -0.359962 8 C 1 Y -0.148291 -0.000113 0.162805 -0.074440 0.015969 9 C 1 Z -0.014514 0.098114 0.000879 0.638236 0.168351 10 C 1 XX 0.007132 0.013419 0.001079 -0.001421 -0.022990 11 C 1 YY -0.008580 -0.010064 -0.001282 -0.000679 0.001405 12 C 1 ZZ -0.000080 -0.006664 -0.000327 0.000111 0.008523 13 C 1 XY -0.005229 0.004494 0.058887 0.001653 -0.004822 14 C 1 XZ 0.001900 -0.033350 0.009232 0.014196 0.012470 15 C 1 YZ 0.002985 -0.000268 -0.001428 -0.000196 -0.002427 16 H 2 S 0.142586 -0.037007 -0.190432 -0.017837 -0.023830 17 H 2 S 0.056441 -0.021081 -0.122822 -0.022864 -0.008057 18 H 3 S -0.189225 -0.013509 0.188451 -0.003111 -0.032834 19 H 3 S -0.071137 -0.009318 0.118076 0.017847 -0.119990 20 O 4 S 0.005688 0.038491 0.008696 -0.028784 0.102558 21 O 4 S -0.016115 -0.100926 -0.021836 0.051299 -0.116470 22 O 4 X 0.075153 0.158568 0.021870 -0.080433 0.087464 23 O 4 Y -0.378800 -0.063638 -0.532045 -0.001610 0.058346 24 O 4 Z -0.052307 0.532926 -0.084951 -0.247212 -0.182470 25 O 4 S -0.020966 -0.142578 -0.037299 0.223746 -1.388711 26 O 4 X 0.041346 0.091263 0.015394 -0.098658 0.189657 27 O 4 Y -0.219607 -0.045434 -0.424179 0.001260 0.120080 28 O 4 Z -0.032084 0.373817 -0.067599 -0.318389 -0.386072 29 O 4 XX -0.003188 -0.008465 -0.000125 -0.011831 0.051718 30 O 4 YY 0.005042 -0.010885 0.008280 -0.000028 0.041512 31 O 4 ZZ -0.005300 0.014664 -0.006202 -0.013966 0.036844 32 O 4 XY -0.017110 -0.003146 0.000309 -0.003011 0.001109 33 O 4 XZ 0.000802 0.026823 -0.002749 0.023843 -0.000345 34 O 4 YZ -0.008870 -0.008983 -0.013251 0.004145 0.003320 35 H 5 S -0.008778 0.059085 0.025581 -0.116860 0.140196 36 H 5 S -0.004418 0.007842 0.013958 -0.203746 1.410126 11 12 13 14 15 0.0166 0.0888 0.1394 0.4596 0.5124 A A A A A 1 C 1 S -0.117707 -0.006696 -0.055234 0.006257 -0.048749 2 C 1 S 0.213672 -0.001308 0.012331 -0.072966 0.586514 3 C 1 X 0.200318 -0.010751 -0.061502 0.139921 -0.814110 4 C 1 Y -0.004098 -0.453172 0.046798 0.108129 -0.153863 5 C 1 Z -0.018220 -0.052632 0.027339 -1.033837 -0.083110 6 C 1 S 1.781545 0.181763 1.789859 -0.013675 -0.383439 7 C 1 X 0.777843 -0.192899 -1.932653 -0.242637 0.474487 8 C 1 Y 0.009368 -1.479006 0.224478 -0.120569 0.465008 9 C 1 Z -0.082651 -0.174628 -0.150785 1.116863 0.223281 10 C 1 XX -0.004136 -0.002733 -0.014014 -0.015852 -0.115335 11 C 1 YY -0.017665 0.003430 0.030546 0.008506 0.075937 12 C 1 ZZ 0.008811 0.000670 0.008391 -0.010455 0.068958 13 C 1 XY -0.000506 0.012014 0.002041 -0.001504 -0.021306 14 C 1 XZ 0.000248 -0.000118 -0.007008 0.025385 0.021454 15 C 1 YZ -0.003135 -0.002060 0.003988 0.002166 0.004136 16 H 2 S -0.074758 -0.027344 0.014294 0.043706 0.088796 17 H 2 S -1.424059 -1.731133 0.228133 0.048141 0.245217 18 H 3 S -0.079746 0.026222 0.022409 0.044341 -0.083006 19 H 3 S -1.412456 1.732993 -0.205484 0.046201 -0.114691 20 O 4 S -0.002552 0.009480 0.067814 -0.004715 0.059506 21 O 4 S -0.012069 -0.006998 -0.020843 0.076014 -0.160159 22 O 4 X -0.035251 -0.027080 -0.250411 -0.034761 -0.208716 23 O 4 Y 0.003091 0.098938 -0.026577 -0.006680 -0.034694 24 O 4 Z -0.000370 0.016097 0.050792 -0.014009 -0.091823 25 O 4 S 0.181369 -0.193813 -1.616315 -0.111407 0.105104 26 O 4 X -0.015234 -0.092867 -1.126844 0.080445 -0.273499 27 O 4 Y 0.000660 0.333838 -0.081462 0.015758 -0.026902 28 O 4 Z 0.025673 0.042403 0.124676 -0.098132 -0.099639 29 O 4 XX 0.008366 -0.001451 -0.008192 0.016728 0.210477 30 O 4 YY -0.017713 0.004842 0.053061 0.029530 -0.079184 31 O 4 ZZ -0.001491 0.007180 0.055465 0.023534 -0.070456 32 O 4 XY 0.000433 -0.020382 0.005210 0.007276 0.010157 33 O 4 XZ -0.003619 -0.001664 -0.004596 -0.083707 -0.040088 34 O 4 YZ -0.001970 0.001713 -0.000848 0.001386 -0.005730 35 H 5 S 0.031868 -0.013422 -0.038955 0.018732 0.482699 36 H 5 S -0.045809 -0.006596 -0.860512 -0.141240 -0.480693 16 17 18 0.5529 0.5585 0.8090 A A A 1 C 1 S -0.072993 -0.005675 0.003007 2 C 1 S -0.835088 -0.380225 0.105158 3 C 1 X -0.316212 0.118642 -0.265772 4 C 1 Y 0.188634 -0.691361 -0.622965 5 C 1 Z -0.081686 -0.073946 -0.159604 6 C 1 S 2.216830 0.742739 0.086400 7 C 1 X 0.636214 -0.009536 0.289153 8 C 1 Y -0.571083 2.289189 1.027387 9 C 1 Z -0.059456 0.197852 0.153379 10 C 1 XX -0.108735 0.015821 -0.018162 11 C 1 YY -0.202150 -0.084109 0.048379 12 C 1 ZZ 0.062761 0.003245 -0.020754 13 C 1 XY 0.024498 -0.059986 0.215359 14 C 1 XZ -0.010103 -0.008395 -0.046842 15 C 1 YZ -0.037034 0.012809 -0.002765 16 H 2 S -0.635820 0.167855 -0.488063 17 H 2 S -0.562110 0.892708 0.982045 18 H 3 S -0.441949 -0.461506 0.701663 19 H 3 S -0.115844 -1.083835 -1.350228 20 O 4 S 0.012298 -0.008168 -0.006372 21 O 4 S -0.192381 -0.035283 -0.020241 22 O 4 X -0.114560 0.064660 -0.110333 23 O 4 Y 0.072500 -0.330121 0.010112 24 O 4 Z 0.078354 -0.014840 0.205973 25 O 4 S 0.122444 -0.042889 0.121817 26 O 4 X -0.203401 -0.036665 -0.202702 27 O 4 Y 0.045633 -0.218766 -0.021855 28 O 4 Z 0.020497 -0.001363 -0.121580 29 O 4 XX -0.028774 -0.080340 0.018251 30 O 4 YY -0.064054 -0.003903 -0.001276 31 O 4 ZZ -0.012341 0.012200 -0.048218 32 O 4 XY -0.001317 -0.015656 -0.170310 33 O 4 XZ -0.006529 0.000575 0.067168 34 O 4 YZ -0.005237 0.002327 0.026323 35 H 5 S -0.073045 -0.072828 -0.484344 36 H 5 S -0.177999 0.036304 0.341133 ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -224.0108410838 TWO ELECTRON ENERGY = 72.5800398926 NUCLEAR REPULSION ENERGY = 37.3105148237 ------------------ TOTAL ENERGY = -114.1202863675 ELECTRON-ELECTRON POTENTIAL ENERGY = 72.5800398926 NUCLEUS-ELECTRON POTENTIAL ENERGY = -337.8907063390 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 37.3105148237 ------------------ TOTAL POTENTIAL ENERGY = -228.0001516227 TOTAL KINETIC ENERGY = 113.8798652552 VIRIAL RATIO (V/T) = 2.0021111819 --------------------------------------- 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 -0.000163 2.000323 0.358790 0.738154 0.988433 2 -0.000003 0.000378 0.000679 0.080512 0.241524 3 -0.000001 0.000361 0.000844 0.091390 0.136745 4 2.000210 -0.001049 1.588481 0.890148 0.509235 5 -0.000043 -0.000014 0.051206 0.199796 0.124063 6 7 8 2.000000 2.000000 2.000000 1 0.881323 0.364904 0.382827 2 0.134457 0.010120 0.216671 3 0.240658 0.001721 0.208532 4 0.742894 1.607399 1.189001 5 0.000667 0.015857 0.002969 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99686 1.97788 2 C 1 S 0.74488 0.38899 3 C 1 X 0.70900 0.63310 4 C 1 Y 0.86904 0.75929 5 C 1 Z 0.20489 0.18243 6 C 1 S 0.54852 0.33277 7 C 1 X 0.08607 0.25096 8 C 1 Y 0.33626 0.42071 9 C 1 Z 0.10443 0.16561 10 C 1 XX 0.04295 0.21385 11 C 1 YY 0.03695 0.19013 12 C 1 ZZ -0.02627 0.10423 13 C 1 XY 0.04274 0.08297 14 C 1 XZ 0.01780 0.03185 15 C 1 YZ 0.00047 0.00057 16 H 2 S 0.51567 0.46884 17 H 2 S 0.16866 0.29266 18 H 3 S 0.51575 0.46900 19 H 3 S 0.16450 0.28874 20 O 4 S 1.99492 1.97644 21 O 4 S 0.88765 0.67272 22 O 4 X 0.86805 0.79578 23 O 4 Y 1.19968 1.16454 24 O 4 Z 0.92902 0.87854 25 O 4 S 0.80017 0.39720 26 O 4 X 0.38663 0.46071 27 O 4 Y 0.71674 0.71732 28 O 4 Z 0.65992 0.65059 29 O 4 XX 0.04964 0.20796 30 O 4 YY 0.00326 0.14093 31 O 4 ZZ 0.01281 0.15210 32 O 4 XY 0.00606 0.01802 33 O 4 XZ 0.01039 0.01112 34 O 4 YZ 0.00137 0.00134 35 H 5 S 0.37757 0.34417 36 H 5 S 0.01693 0.15598 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.6201887 2 0.3701435 0.3713566 3 0.3724396 -0.0234649 0.3656442 4 0.3590156 -0.0337044 -0.0354056 7.9963243 5 -0.0071951 0.0000059 0.0010372 0.2400892 0.1605638 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.714592 0.285408 5.735317 0.264683 2 H 0.684337 0.315663 0.761498 0.238502 3 H 0.680251 0.319749 0.757739 0.242261 4 O 8.526319 -0.526319 8.245297 -0.245297 5 H 0.394501 0.605499 0.500149 0.499851 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.081 0.876 1 3 1.080 0.875 1 4 1.233 1.398 4 5 0.963 0.589 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.183 3.183 0.000 2 H 0.873 0.873 0.000 3 H 0.872 0.872 0.000 4 O 1.982 1.982 0.000 5 H 0.625 0.625 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 1.00 (A.U.) DX DY DZ /D/ (DEBYE) 1.192325 -0.566631 1.358066 1.893951 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 4.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.8 SECONDS, CPU UTILIZATION IS 100.62% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -114.1202863675 -6.756392163E-05 7.525663679E-06-1.019764459E-05 1.525770952E-05 1.244565571E-05 8.335900063E-07 1.533713223E-05-1.266831631E-05 4.684777039E-06 3.648148801E-05 -1.749106803E-05 3.602152056E-06 4.875918625E-07 1.018806495E-05 1.077125492E-06 1.192324885E+00-5.666305236E-01 1.358065650E+00 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 4.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.8 SECONDS, CPU UTILIZATION IS 100.62% 1050905 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Sun Aug 7 17:27:23 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 ----- 日 8月 7 17:27:26 JST 2005 Files used on the master node were: -rw-r--r-- 1 user chem 496 8月 7 17:27 /work/user/scr/d3_gms.F05 -rw-r--r-- 1 user chem 2520168 8月 7 17:27 /work/user/scr/d3_gms.F08 -rw-r--r-- 1 user chem 458304 8月 7 17:27 /work/user/scr/d3_gms.F10 4.624u 0.302s 0:07.96 61.8% 0+0k 0+0io 5589pf+0w