Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /home/instructor/gamess/gamess.April2008R1.x /home/instructor/webmo/gutow/2/input ****************************************************** * GAMESS VERSION = 11 APR 2008 (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) * **************** 32 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY R. GOUR, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER EXECUTION OF GAMESS BEGUN Mon Jun 30 14:22:16 2008 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE INPUT CARD> ICHARG=0 MULT=1 COORD=ZMTMPC $END INPUT CARD> $BASIS GBASIS=N21 NGAUSS=3 $END INPUT CARD> $DATA INPUT CARD>C2H6 INPUT CARD>C1 1 INPUT CARD>C 0.0000000 0 0.0000000 0 0.0000000 0 0 0 0 INPUT CARD>C 1.5345200 1 0.0000000 0 0.0000000 0 1 0 0 INPUT CARD>H 1.1147996 1 111.43894 1 0.0000000 0 2 1 0 INPUT CARD>H 1.1145917 1 111.41936 1 120.00093 1 2 1 3 INPUT CARD>H 1.1147651 1 111.43190 1 -120.00898 1 2 1 3 INPUT CARD>H 1.1147321 1 111.45039 1 -60.000000 1 1 2 3 INPUT CARD>H 1.1146826 1 111.44033 1 60.016265 1 1 2 3 INPUT CARD>H 1.1147695 1 111.42239 1 179.99964 1 1 2 3 INPUT CARD> $END INPUT CARD> 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N21 IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- C2H6 THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 1 YOUR FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5345200 H 2 1.1147996 1 111.4389 H 2 1.1145917 1 111.4194 3 120.0009 0 H 2 1.1147651 1 111.4319 3 -120.0090 0 H 1 1.1147321 2 111.4504 3 -60.0000 0 H 1 1.1146826 2 111.4403 3 60.0163 0 H 1 1.1147695 2 111.4224 3 179.9996 0 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 6.511 IYY= 25.727 IZZ= 25.727 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 -1.4498842221 0.0000482391 -0.0000375042 C 6.0 1.4499381000 0.0000288443 0.0000148620 H 1.0 2.2199738392 1.6825926919 -1.0069928578 H 1.0 2.2190955735 0.0308120732 1.9605848577 H 1.0 2.2196853902 -1.7135461871 -0.9533558546 H 1.0 -2.2202414880 1.7132059743 0.9534526763 H 1.0 -2.2198220834 -0.0313214160 -1.9604764380 H 1.0 -2.2193327466 -1.6826609548 1.0070572139 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.5345200 * 2.2018335 * 2.2014282 * 2.2017184 * 2 C 1.5345200 * 0.0000000 1.1147996 * 1.1145917 * 1.1147651 * 3 H 2.2018335 * 1.1147996 * 0.0000000 1.7972481 * 1.7973836 * 4 H 2.2014282 * 1.1145917 * 1.7972481 * 0.0000000 1.7971655 * 5 H 2.2017184 * 1.1147651 * 1.7973836 * 1.7971655 * 0.0000000 6 H 1.1147321 * 2.2019267 * 2.5685435 * 2.5681446 * 3.1347444 7 H 1.1146826 * 2.2017620 * 2.5684685 * 3.1343456 2.5681948 * 8 H 1.1147695 * 2.2016017 * 3.1346226 2.5677287 * 2.5679580 * 6 H 7 H 8 H 1 C 1.1147321 * 1.1146826 * 1.1147695 * 2 C 2.2019267 * 2.2017620 * 2.2016017 * 3 H 2.5685435 * 2.5684685 * 3.1346226 4 H 2.5681446 * 3.1343456 2.5677287 * 5 H 3.1347444 2.5681948 * 2.5679580 * 6 H 0.0000000 1.7972061 * 1.7972395 * 7 H 1.7972061 * 0.0000000 1.7971142 * 8 H 1.7972395 * 1.7971142 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) C 1 S 1 172.2560000 0.061766907377 1 S 2 25.9109000 0.358794042852 1 S 3 5.5333500 0.700713083689 2 L 4 3.6649800 -0.395895162119 0.236459946619 2 L 5 0.7705450 1.215834355681 0.860618805716 3 L 6 0.1958570 1.000000000000 1.000000000000 C 4 S 7 172.2560000 0.061766907377 4 S 8 25.9109000 0.358794042852 4 S 9 5.5333500 0.700713083689 5 L 10 3.6649800 -0.395895162119 0.236459946619 5 L 11 0.7705450 1.215834355681 0.860618805716 6 L 12 0.1958570 1.000000000000 1.000000000000 H 7 S 13 5.4471780 0.156284978695 7 S 14 0.8245472 0.904690876670 8 S 15 0.1831916 1.000000000000 H 9 S 16 5.4471780 0.156284978695 9 S 17 0.8245472 0.904690876670 10 S 18 0.1831916 1.000000000000 H 11 S 19 5.4471780 0.156284978695 11 S 20 0.8245472 0.904690876670 12 S 21 0.1831916 1.000000000000 H 13 S 22 5.4471780 0.156284978695 13 S 23 0.8245472 0.904690876670 14 S 24 0.1831916 1.000000000000 H 15 S 25 5.4471780 0.156284978695 15 S 26 0.8245472 0.904690876670 16 S 27 0.1831916 1.000000000000 H 17 S 28 5.4471780 0.156284978695 17 S 29 0.8245472 0.904690876670 18 S 30 0.1831916 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 18 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 30 NUMBER OF ELECTRONS = 18 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 9 NUMBER OF OCCUPIED ORBITALS (BETA ) = 9 TOTAL NUMBER OF ATOMS = 8 THE NUCLEAR REPULSION ENERGY IS 41.6662858742 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMTMPC PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.00 DAYS. PARALL= F BALTYP= NXTVAL KDIAG= 0 COREFL= F ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 30 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 2 1 2 1 3 2 3 2 3 2 1 4 1 4 2 5 2 4 2 1 6 3 4 2 1 3 7 1 5 2 8 2 5 2 1 9 3 5 2 1 3 10 1 6 1 11 2 6 1 2 12 3 6 1 2 3 13 1 7 1 14 2 7 1 2 15 3 7 1 2 3 16 1 8 1 17 2 8 1 2 18 3 8 1 2 3 THE DETERMINANT OF THE G MATRIX IS 10**( -7) ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 1, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 30 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.13 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 6.50% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS CARTESIAN COORDINATE OPTIMIZATION USING BADGER'S RULE FORCE CONSTANT GUESS PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 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 BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7672457444 0.0000255270 -0.0000198464 C 6.0 0.7672742553 0.0000152637 0.0000078646 H 1.0 1.1747596496 0.8903897723 -0.5328777105 H 1.0 1.1742948914 0.0163050481 1.0374969019 H 1.0 1.1746070090 -0.9067696577 -0.5044942287 H 1.0 -1.1749012832 0.9065896248 0.5045454645 H 1.0 -1.1746793439 -0.0165745807 -1.0374395286 H 1.0 -1.1744203980 -0.8904258954 0.5329117663 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5345200 H 2 1.1147996 1 111.4389400 H 2 1.1145917 1 111.4193600 3 120.0009300 0 H 2 1.1147651 1 111.4319000 3 -120.0089800 0 H 1 1.1147321 2 111.4503900 3 -60.0000000 0 H 1 1.1146826 2 111.4403300 3 60.0162650 0 H 1 1.1147695 2 111.4223900 3 180.0000000 0 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 7.00% ------------- 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 13088 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 9 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 3=A 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 8.00% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 89527 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 465 INTEGRALS, T= 0.01 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 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 = 565 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 3634 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC =10226 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC =13626 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 2616 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 7164 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC =12473 II,JST,KST,LST = 12 1 1 1 NREC = 3 INTLOC = 3509 II,JST,KST,LST = 13 1 1 1 NREC = 3 INTLOC =10407 II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC = 3037 II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC =11793 II,JST,KST,LST = 16 1 1 1 NREC = 5 INTLOC = 6364 II,JST,KST,LST = 17 1 1 1 NREC = 6 INTLOC = 2295 II,JST,KST,LST = 18 1 1 1 NREC = 6 INTLOC =14232 SCHWARZ INEQUALITY TEST SKIPPED 270 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 102691 7 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.65 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 20.25% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 41.6662858742 MAXIT = 30 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 189 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 37476 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -78.6472851135 -78.6472851135 0.439486845 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -78.7835860794 -0.1363009659 0.082465243 0.027188832 3 2 0 -78.7894965811 -0.0059105017 0.038660788 0.011745443 4 3 0 -78.7903193315 -0.0008227504 0.005804065 0.001828966 5 4 0 -78.7903349073 -0.0000155758 0.000433357 0.000289033 6 5 0 -78.7903353452 -0.0000004379 0.000130986 0.000069186 7 6 0 -78.7903353699 -0.0000000247 0.000030642 0.000012750 8 7 0 -78.7903353706 -0.0000000007 0.000004162 0.000001232 9 8 0 -78.7903353706 0.0000000000 0.000000616 0.000000428 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -78.7903353706 AFTER 9 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.1639 -11.1636 -1.0130 -0.8348 -0.5909 A A A A A 1 C 1 S -0.694435 0.702076 -0.156261 -0.137655 -0.000006 2 C 1 S -0.072535 0.070317 0.152324 0.123419 0.000003 3 C 1 X 0.000054 -0.000027 0.053478 -0.106501 -0.000006 4 C 1 Y 0.000001 -0.000001 -0.000016 -0.000011 0.054511 5 C 1 Z 0.000000 0.000000 -0.000001 -0.000023 0.258776 6 C 1 S 0.068141 -0.042841 0.411306 0.489194 0.000019 7 C 1 X 0.011146 0.005207 0.005410 -0.031340 -0.000007 8 C 1 Y -0.000004 0.000004 -0.000028 -0.000026 0.043677 9 C 1 Z -0.000001 0.000000 0.000005 -0.000012 0.207305 10 C 2 S 0.702543 0.693962 -0.156265 0.137654 0.000019 11 C 2 S 0.073348 0.069471 0.152326 -0.123419 -0.000013 12 C 2 X 0.000054 0.000026 -0.053484 -0.106468 -0.000041 13 C 2 Y 0.000000 -0.000001 -0.000012 0.000011 0.054478 14 C 2 Z 0.000001 0.000001 0.000031 -0.000057 0.258857 15 C 2 S -0.068633 -0.042052 0.411339 -0.489176 -0.000081 16 C 2 X 0.011088 -0.005332 -0.005436 -0.031309 -0.000042 17 C 2 Y 0.000001 0.000002 -0.000015 0.000013 0.043628 18 C 2 Z -0.000004 -0.000004 0.000030 -0.000040 0.207345 19 H 3 S 0.001066 -0.000579 0.075812 -0.103247 -0.054322 20 H 3 S 0.009051 0.010246 0.003767 -0.039161 -0.047317 21 H 4 S 0.001066 -0.000580 0.075862 -0.103296 0.163602 22 H 4 S 0.009057 0.010253 0.003750 -0.039155 0.142489 23 H 5 S 0.001066 -0.000579 0.075827 -0.103252 -0.109307 24 H 5 S 0.009052 0.010248 0.003762 -0.039156 -0.095226 25 H 6 S -0.001072 -0.000567 0.075822 0.103278 0.109281 26 H 6 S -0.008932 0.010352 0.003764 0.039169 0.095184 27 H 7 S -0.001072 -0.000567 0.075833 0.103292 -0.163544 28 H 7 S -0.008935 0.010354 0.003759 0.039163 -0.142446 29 H 8 S -0.001074 -0.000566 0.075831 0.103251 0.054270 30 H 8 S -0.008934 0.010354 0.003755 0.039148 0.047279 6 7 8 9 10 -0.5909 -0.5079 -0.4773 -0.4773 0.2740 A A A A A 1 C 1 S -0.000009 0.018138 -0.000011 -0.000012 -0.109078 2 C 1 S 0.000014 -0.018593 0.000010 0.000019 0.030579 3 C 1 X -0.000084 -0.348454 0.000089 0.000168 -0.092754 4 C 1 Y 0.258795 0.000086 0.108506 0.236399 -0.000093 5 C 1 Z -0.054465 0.000011 0.236424 -0.108557 0.000036 6 C 1 S 0.000023 -0.048058 0.000046 -0.000005 1.491719 7 C 1 X -0.000069 -0.277365 0.000077 0.000124 -0.505157 8 C 1 Y 0.207314 0.000092 0.103554 0.225610 -0.000450 9 C 1 Z -0.043623 0.000014 0.225608 -0.103590 0.000093 10 C 2 S -0.000015 0.018116 -0.000013 -0.000014 -0.109077 11 C 2 S 0.000013 -0.018569 0.000007 0.000014 0.030575 12 C 2 X 0.000073 0.348460 -0.000077 -0.000233 0.092777 13 C 2 Y 0.258815 -0.000226 -0.108533 -0.236364 -0.000042 14 C 2 Z -0.054520 0.000071 -0.236374 0.108492 -0.000021 15 C 2 S 0.000075 -0.047976 0.000059 0.000064 1.491784 16 C 2 X 0.000056 0.277353 -0.000054 -0.000215 0.505069 17 C 2 Y 0.207352 -0.000204 -0.103584 -0.225585 -0.000159 18 C 2 Z -0.043688 0.000044 -0.225556 0.103528 0.000060 19 H 3 S 0.157566 0.076092 0.021247 -0.194480 -0.000433 20 H 3 S 0.137258 0.087443 0.022971 -0.210225 -0.736478 21 H 4 S -0.031757 0.076235 -0.179055 0.078746 -0.000425 22 H 4 S -0.027653 0.087597 -0.193499 0.085092 -0.736670 23 H 5 S -0.125755 0.076345 0.157748 0.115614 -0.000443 24 H 5 S -0.109548 0.087706 0.170501 0.124950 -0.736799 25 H 6 S 0.125793 0.076321 0.157749 0.115609 -0.000402 26 H 6 S 0.109584 0.087659 0.170494 0.124948 -0.736376 27 H 7 S 0.031736 0.076216 -0.179098 0.078764 -0.000427 28 H 7 S 0.027651 0.087560 -0.193564 0.085134 -0.736592 29 H 8 S -0.157507 0.076120 0.021284 -0.194528 -0.000436 30 H 8 S -0.137220 0.087484 0.023014 -0.210284 -0.736933 11 12 13 14 15 0.3261 0.3261 0.3325 0.3656 0.3656 A A A A A 1 C 1 S 0.000174 -0.000612 -0.141885 0.000050 0.000006 2 C 1 S -0.000040 0.000122 0.025026 0.000014 -0.000004 3 C 1 X 0.000071 -0.000137 -0.038095 0.000049 0.000028 4 C 1 Y -0.207109 -0.004189 -0.000123 0.153027 -0.136340 5 C 1 Z -0.004132 0.207170 -0.000984 -0.136231 -0.153024 6 C 1 S -0.002371 0.008169 1.948729 -0.000802 -0.000050 7 C 1 X 0.000161 0.000169 0.043272 -0.000156 0.000088 8 C 1 Y -0.814816 -0.016540 -0.000405 0.922613 -0.822018 9 C 1 Z -0.016272 0.815159 -0.004020 -0.821578 -0.922740 10 C 2 S -0.000119 0.000613 0.141887 -0.000079 -0.000007 11 C 2 S 0.000025 -0.000125 -0.025035 -0.000015 -0.000001 12 C 2 X -0.000062 -0.000208 -0.038061 0.000066 -0.000044 13 C 2 Y -0.207162 -0.004113 -0.000267 -0.153015 0.136283 14 C 2 Z -0.004153 0.207093 -0.000819 0.136342 0.152992 15 C 2 S 0.001527 -0.008088 -1.948680 0.001519 0.000202 16 C 2 X -0.000376 -0.000010 0.043408 0.000031 -0.000105 17 C 2 Y -0.815129 -0.016080 -0.001141 -0.922603 0.821771 18 C 2 Z -0.016374 0.814956 -0.003218 0.822095 0.922675 19 H 3 S 0.060464 0.037869 0.003564 0.025609 -0.004864 20 H 3 S 0.943036 0.593690 0.755885 1.203830 -0.229440 21 H 4 S 0.002568 -0.071241 0.003932 -0.017046 -0.019717 22 H 4 S 0.039419 -1.109350 0.761599 -0.801947 -0.928319 23 H 5 S -0.063018 0.033477 0.003458 -0.008564 0.024600 24 H 5 S -0.983967 0.525171 0.753570 -0.403816 1.157590 25 H 6 S 0.063018 -0.033434 -0.003461 -0.008571 0.024615 26 H 6 S 0.984043 -0.524781 -0.753955 -0.403247 1.158052 27 H 7 S -0.002535 0.071257 -0.003948 -0.017020 -0.019738 28 H 7 S -0.038919 1.109438 -0.762389 -0.800231 -0.928482 29 H 8 S -0.060459 -0.037887 -0.003540 0.025633 -0.004869 30 H 8 S -0.942486 -0.594283 -0.754768 1.204503 -0.229575 16 17 18 19 20 0.4276 0.9198 0.9198 0.9777 1.0720 A A A A A 1 C 1 S -0.065174 0.000009 -0.000007 -0.002617 0.058719 2 C 1 S 0.003995 0.000018 -0.000076 -0.015002 -0.161254 3 C 1 X 0.252143 0.000297 -0.000170 0.708580 -0.737031 4 C 1 Y -0.000024 -0.132661 -0.444525 0.000056 0.000024 5 C 1 Z 0.000020 -0.444305 0.132777 0.000419 0.000157 6 C 1 S 1.003190 -0.000167 -0.000137 0.488815 0.379143 7 C 1 X 1.706553 -0.000529 -0.000006 -0.899844 1.220830 8 C 1 Y -0.000245 0.179168 0.600358 -0.000010 -0.000234 9 C 1 Z 0.000155 0.599968 -0.179302 -0.000822 -0.000280 10 C 2 S 0.065179 -0.000018 0.000012 -0.002644 -0.058712 11 C 2 S -0.003985 -0.000021 -0.000052 -0.015002 0.161250 12 C 2 X 0.252130 -0.000163 0.000364 -0.708874 -0.736720 13 C 2 Y -0.000012 -0.132800 -0.444365 -0.000211 -0.000256 14 C 2 Z 0.000011 -0.444491 0.132659 -0.000039 -0.000284 15 C 2 S -1.003411 0.000585 -0.000107 0.488811 -0.379483 16 C 2 X 1.706457 0.000062 -0.000517 0.899906 1.220331 17 C 2 Y 0.000030 0.179339 0.600061 0.000369 0.000544 18 C 2 Z 0.000035 0.600537 -0.179215 0.000223 0.000597 19 H 3 S -0.044709 0.123080 -0.483726 -0.158818 -0.189685 20 H 3 S -0.311294 -0.033354 0.131062 -0.055218 -0.125469 21 H 4 S -0.044756 -0.480611 0.135329 -0.158503 -0.189440 22 H 4 S -0.311058 0.129821 -0.036487 -0.055233 -0.125875 23 H 5 S -0.044724 0.357458 0.348548 -0.158491 -0.189252 24 H 5 S -0.311183 -0.096807 -0.094293 -0.055164 -0.125429 25 H 6 S 0.044673 -0.357478 -0.348605 -0.158414 0.189636 26 H 6 S 0.311675 0.096848 0.094402 -0.055392 0.125732 27 H 7 S 0.044693 0.480465 -0.135348 -0.158839 0.189513 28 H 7 S 0.311499 -0.130176 0.036689 -0.055401 0.125621 29 H 8 S 0.044715 -0.123211 0.483864 -0.158226 0.189433 30 H 8 S 0.310802 0.033410 -0.131005 -0.055188 0.125685 21 22 23 24 25 1.1060 1.1061 1.2590 1.3421 1.3422 A A A A A 1 C 1 S 0.000011 -0.000024 0.064942 0.000045 -0.000083 2 C 1 S -0.000037 0.000077 -0.016408 -0.000083 0.000146 3 C 1 X 0.000135 0.000046 0.299655 0.000467 -0.000566 4 C 1 Y 0.195416 0.708194 0.000103 -0.358067 -0.049297 5 C 1 Z -0.708147 0.195535 -0.000059 0.052516 -0.363341 6 C 1 S 0.000390 -0.000191 -0.064402 -0.000126 -0.000032 7 C 1 X 0.000261 0.000122 -0.049858 -0.000596 0.000550 8 C 1 Y -0.425384 -1.542139 0.000094 0.138474 0.018010 9 C 1 Z 1.541986 -0.425953 -0.000179 -0.022153 0.145073 10 C 2 S 0.000020 0.000026 0.064966 -0.000028 -0.000013 11 C 2 S 0.000063 -0.000040 -0.016446 0.000171 -0.000226 12 C 2 X -0.000437 0.000453 -0.299696 0.000381 -0.000050 13 C 2 Y -0.195567 -0.708307 0.000204 0.360203 0.051865 14 C 2 Z 0.708048 -0.195422 0.000091 -0.048773 0.355485 15 C 2 S -0.000428 -0.000214 -0.064661 -0.000098 0.000275 16 C 2 X 0.000843 -0.000545 0.050398 -0.000613 0.000439 17 C 2 Y 0.425738 1.542279 -0.000217 -0.141060 -0.021215 18 C 2 Z -1.541930 0.425638 -0.000076 0.017523 -0.135467 19 H 3 S -0.188925 -0.180134 0.513843 -0.690597 0.288670 20 H 3 S -0.304752 -0.291002 -0.241830 0.705418 -0.293205 21 H 4 S 0.250659 -0.073246 0.513170 0.090964 -0.740300 22 H 4 S 0.404107 -0.118442 -0.241026 -0.091651 0.753544 23 H 5 S -0.061625 0.253681 0.514164 0.598852 0.451395 24 H 5 S -0.099499 0.409698 -0.242242 -0.612760 -0.460921 25 H 6 S -0.061754 0.253625 0.513766 0.596339 0.452133 26 H 6 S -0.099567 0.409664 -0.241680 -0.607819 -0.462550 27 H 7 S 0.250727 -0.073558 0.513124 0.094665 -0.747368 28 H 7 S 0.404180 -0.118708 -0.241128 -0.098014 0.765984 29 H 8 S -0.188808 -0.180099 0.514112 -0.689987 0.293335 30 H 8 S -0.304553 -0.290996 -0.241863 0.704916 -0.302056 26 27 28 29 30 1.3456 1.3456 1.4098 1.9221 2.2859 A A A A A 1 C 1 S 0.000008 -0.000060 -0.075355 0.007242 0.072367 2 C 1 S -0.000130 0.000249 0.348285 -1.386144 1.525997 3 C 1 X -0.000020 -0.000433 -0.394073 -0.039844 -0.017892 4 C 1 Y 0.646465 0.159374 -0.000107 0.000066 -0.000031 5 C 1 Z -0.157339 0.643906 -0.000334 -0.000033 -0.000022 6 C 1 S 0.000111 -0.000081 -0.186864 2.146109 -3.914684 7 C 1 X -0.000145 0.000725 0.835888 -0.315597 -0.879239 8 C 1 Y -0.787600 -0.193615 -0.000160 -0.000279 0.000363 9 C 1 Z 0.192727 -0.786637 0.000620 0.000027 0.000037 10 C 2 S -0.000049 0.000048 0.075343 0.007243 -0.072367 11 C 2 S 0.000160 -0.000309 -0.348261 -1.386075 -1.526095 12 C 2 X 0.000250 -0.000380 -0.394057 0.039863 -0.017790 13 C 2 Y 0.645432 0.157597 0.000339 0.000052 -0.000031 14 C 2 Z -0.159631 0.648059 -0.000966 -0.000060 0.000039 15 C 2 S -0.000126 0.000158 0.186901 2.146126 3.914684 16 C 2 X -0.000422 0.000800 0.835908 0.315350 -0.879493 17 C 2 Y -0.787162 -0.192730 -0.000152 -0.000135 -0.000122 18 C 2 Z 0.193676 -0.788214 0.000867 0.000305 0.000237 19 H 3 S -0.531292 0.167442 0.472060 -0.044133 -0.298267 20 H 3 S 0.957507 -0.298981 -0.551799 -0.551404 -0.380790 21 H 4 S 0.125828 -0.545196 0.474149 -0.044056 -0.298388 22 H 4 S -0.225340 0.980014 -0.554499 -0.551897 -0.381091 23 H 5 S 0.404544 0.378717 0.473042 -0.044148 -0.298362 24 H 5 S -0.731275 -0.682304 -0.552882 -0.551535 -0.380825 25 H 6 S -0.408880 -0.377744 -0.472848 -0.044110 0.298229 26 H 6 S 0.735628 0.681273 0.552756 -0.551549 0.380823 27 H 7 S -0.121346 0.536636 -0.473156 -0.044113 0.298319 28 H 7 S 0.220613 -0.971340 0.553448 -0.551659 0.381009 29 H 8 S 0.530387 -0.160203 -0.473489 -0.044239 0.298489 30 H 8 S -0.956745 0.291433 0.553068 -0.551637 0.380901 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.26 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 26.75% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -187.2738757553 TWO ELECTRON ENERGY = 66.8172545104 NUCLEAR REPULSION ENERGY = 41.6662858742 ------------------ TOTAL ENERGY = -78.7903353706 ELECTRON-ELECTRON POTENTIAL ENERGY = 66.8172545104 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.6745397703 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 41.6662858742 ------------------ TOTAL POTENTIAL ENERGY = -157.1909993857 TOTAL KINETIC ENERGY = 78.4006640150 VIRIAL RATIO (V/T) = 2.0049702558 --------------------------------------- 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 0.985082 1.006907 0.874388 0.702218 0.607441 2 1.008123 0.983865 0.874472 0.702119 0.607671 3 0.001147 0.001522 0.041845 0.099248 0.027809 4 0.001148 0.001524 0.041879 0.099306 0.252166 5 0.001148 0.001522 0.041855 0.099250 0.112601 6 0.001117 0.001553 0.041850 0.099300 0.112532 7 0.001117 0.001553 0.041858 0.099314 0.252024 8 0.001117 0.001553 0.041854 0.099245 0.027756 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.607462 0.819154 0.490540 0.490572 2 0.607637 0.819173 0.490387 0.490327 3 0.233972 0.060092 0.004008 0.335793 4 0.009500 0.060294 0.284523 0.055022 5 0.149027 0.060466 0.220907 0.118642 6 0.149113 0.060419 0.220897 0.118633 7 0.009491 0.060264 0.284716 0.055063 8 0.233798 0.060139 0.004022 0.335948 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.98801 1.97630 2 C 1 S 0.34977 0.41102 3 C 1 X 0.52520 0.50023 4 C 1 Y 0.53308 0.50013 5 C 1 Z 0.53311 0.50016 6 C 1 S 1.12696 0.59313 7 C 1 X 0.39780 0.55490 8 C 1 Y 0.56491 0.61194 9 C 1 Z 0.56491 0.61193 10 C 2 S 1.98801 1.97630 11 C 2 S 0.34977 0.41102 12 C 2 X 0.52519 0.50022 13 C 2 Y 0.53307 0.50012 14 C 2 Z 0.53314 0.50018 15 C 2 S 1.12699 0.59313 16 C 2 X 0.39779 0.55491 17 C 2 Y 0.56494 0.61194 18 C 2 Z 0.56487 0.61190 19 H 3 S 0.45844 0.46255 20 H 3 S 0.34700 0.45088 21 H 4 S 0.45854 0.46264 22 H 4 S 0.34682 0.45077 23 H 5 S 0.45845 0.46257 24 H 5 S 0.34697 0.45085 25 H 6 S 0.45847 0.46258 26 H 6 S 0.34694 0.45085 27 H 7 S 0.45850 0.46261 28 H 7 S 0.34691 0.45082 29 H 8 S 0.45846 0.46258 30 H 8 S 0.34698 0.45086 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.3433109 2 0.2379048 5.3432725 3 -0.0416565 0.3758574 0.5246550 4 -0.0416982 0.3758619 -0.0263175 0.5246337 5 -0.0416668 0.3758642 -0.0263114 -0.0263256 0.5246523 6 0.3758621 -0.0416395 -0.0017240 -0.0017251 0.0026566 7 0.3758548 -0.0416589 -0.0017251 0.0026595 -0.0017258 8 0.3758531 -0.0416879 0.0026585 -0.0017278 -0.0017258 6 7 8 6 0.5246301 7 -0.0263235 0.5246555 8 -0.0263239 -0.0263357 0.5247223 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.583764 -0.583764 6.259729 -0.259729 2 C 6.583774 -0.583774 6.259719 -0.259719 3 H 0.805436 0.194564 0.913426 0.086574 4 H 0.805361 0.194639 0.913417 0.086583 5 H 0.805418 0.194582 0.913419 0.086581 6 H 0.805413 0.194587 0.913423 0.086577 7 H 0.805401 0.194599 0.913431 0.086569 8 H 0.805433 0.194567 0.913437 0.086563 ------------------------------- 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 1.535 0.914 1 6 1.115 0.930 1 7 1.115 0.930 1 8 1.115 0.930 2 3 1.115 0.930 2 4 1.115 0.930 2 5 1.115 0.930 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.678 3.678 0.000 2 C 3.678 3.678 0.000 3 H 0.920 0.920 0.000 4 H 0.919 0.919 0.000 5 H 0.919 0.919 0.000 6 H 0.919 0.919 0.000 7 H 0.919 0.919 0.000 8 H 0.919 0.919 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000047 -0.000177 0.000180 0.000256 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 27.75% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 29.50% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 270/ 750 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 13608 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.42 TOTAL CPU TIME = 1.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 6.0 SECONDS, CPU UTILIZATION IS 26.67% NSERCH= 0 ENERGY= -78.7903354 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0242361 0.0000684 -0.0000123 2 C 6.0 -0.0241702 -0.0000269 0.0000626 3 H 1.0 0.0081792 0.0155920 -0.0093282 4 H 1.0 0.0081054 0.0002767 0.0180618 5 H 1.0 0.0081700 -0.0158657 -0.0088163 6 H 1.0 -0.0081959 0.0158326 0.0088150 7 H 1.0 -0.0081651 -0.0003023 -0.0180930 8 H 1.0 -0.0081597 -0.0155748 0.0093104 MAXIMUM GRADIENT = 0.0242361 RMS GRADIENT = 0.0121490 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.120968 RADIUS OF STEP TAKEN= 0.12097 CURRENT TRUST RADIUS= 0.30000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7755387522 -0.0002703335 -0.0000657138 C 6.0 0.7753027905 0.0000225895 0.0001066883 H 1.0 1.1534869911 0.8777466923 -0.5253302879 H 1.0 1.1534388062 0.0162090472 1.0228976410 H 1.0 1.1534724430 -0.8938337113 -0.4973841110 H 1.0 -1.1534665612 0.8937630762 0.4973679631 H 1.0 -1.1534794677 -0.0161655785 -1.0229678523 H 1.0 -1.1535272138 -0.8779166798 0.5255063558 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5508416 H 2 1.0906452 1 110.2948396 H 2 1.0905733 1 110.2940622 3 120.0076099 0 H 2 1.0906367 1 110.2756218 3 -119.9907046 0 H 1 1.0906720 2 110.2613923 3 -60.0016772 0 H 1 1.0906056 2 110.2824935 3 59.9759856 0 H 1 1.0905798 2 110.2851435 3 -179.9912728 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.5508416 * 2.1835652 * 2.1835018 * 2.1833152 * 2 C 1.5508416 * 0.0000000 1.0906452 * 1.0905733 * 1.0906367 * 3 H 2.1835652 * 1.0906452 * 0.0000000 1.7717948 * 1.7718008 * 4 H 2.1835018 * 1.0905733 * 1.7717948 * 0.0000000 1.7718449 * 5 H 2.1833152 * 1.0906367 * 1.7718008 * 1.7718449 * 0.0000000 6 H 1.0906720 * 2.1831610 * 2.5235299 * 2.5235084 * 3.0833426 7 H 1.0906056 * 2.1833792 * 2.5236514 * 3.0835832 2.5236019 * 8 H 1.0905798 * 2.1833935 * 3.0836547 2.5236781 * 2.5236493 * 6 H 7 H 8 H 1 C 1.0906720 * 1.0906056 * 1.0905798 * 2 C 2.1831610 * 2.1833792 * 2.1833935 * 3 H 2.5235299 * 2.5236514 * 3.0836547 4 H 2.5235084 * 3.0835832 2.5236781 * 5 H 3.0833426 2.5236019 * 2.5236493 * 6 H 0.0000000 1.7718327 * 1.7719032 * 7 H 1.7718327 * 0.0000000 1.7721138 * 8 H 1.7719032 * 1.7721138 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 6.0 SECONDS, CPU UTILIZATION IS 27.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 103571 7 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.29 TOTAL CPU TIME = 1.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 23.88% -------------------------- 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 -78.7926973410 -78.7926973410 0.007919962 0.009023797 2 1 0 -78.7936083403 -0.0009109992 0.003601510 0.003940449 3 2 0 -78.7936656380 -0.0000572977 0.001003626 0.000561376 4 3 0 -78.7936682753 -0.0000026373 0.000161331 0.000075887 5 4 0 -78.7936683129 -0.0000000376 0.000021820 0.000021266 6 5 0 -78.7936683142 -0.0000000013 0.000003657 0.000001263 ----------------- 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 -78.7936683142 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.15 TOTAL CPU TIME = 2.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 25.75% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 2.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 26.37% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.36 TOTAL CPU TIME = 2.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 30.88% NSERCH= 1 ENERGY= -78.7936683 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0015691 -0.0001465 -0.0000475 2 C 6.0 0.0014815 0.0000452 0.0000756 3 H 1.0 0.0004350 0.0043451 -0.0026055 4 H 1.0 0.0004111 0.0000854 0.0050266 5 H 1.0 0.0003917 -0.0044247 -0.0024736 6 H 1.0 -0.0003769 0.0044593 0.0024705 7 H 1.0 -0.0003892 -0.0000424 -0.0050654 8 H 1.0 -0.0003840 -0.0043214 0.0026193 MAXIMUM GRADIENT = 0.0050654 RMS GRADIENT = 0.0025777 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0033329436 PREDICTED ENERGY CHANGE WAS -0.0028546968 RATIO= 1.168 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.097634 RADIUS OF STEP TAKEN= 0.09763 CURRENT TRUST RADIUS= 0.17107 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7716742018 0.0003769329 0.0001349102 C 6.0 0.7718952181 -0.0001439684 -0.0001217223 H 1.0 1.1665195014 0.8638978758 -0.5170059706 H 1.0 1.1665102250 0.0157938563 1.0066723560 H 1.0 1.1668951266 -0.8798538765 -0.4894490205 H 1.0 -1.1670588235 0.8797178931 0.4896970547 H 1.0 -1.1667161377 -0.0164214573 -1.0064675632 H 1.0 -1.1666818722 -0.8638121537 0.5166706386 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5435695 H 2 1.0814185 1 111.3905600 H 2 1.0814848 1 111.3905274 3 119.9670282 0 H 2 1.0813675 1 111.4462288 3 -120.0336669 0 H 1 1.0813143 2 111.4692342 3 -59.9882306 0 H 1 1.0814753 2 111.4150029 3 60.0821210 0 H 1 1.0815096 2 111.4104784 3 179.9786718 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.5435695 * 2.1839638 * 2.1840133 * 2.1846166 * 2 C 1.5435695 * 0.0000000 1.0814185 * 1.0814848 * 1.0813675 * 3 H 2.1839638 * 1.0814185 * 0.0000000 1.7438108 * 1.7439695 * 4 H 2.1840133 * 1.0814848 * 1.7438108 * 0.0000000 1.7437214 * 5 H 2.1846166 * 1.0813675 * 1.7439695 * 1.7437214 * 0.0000000 6 H 1.0813143 * 2.1848620 * 2.5415131 * 2.5414903 * 3.0825575 7 H 1.0814753 * 2.1843102 * 2.5413625 * 3.0818364 2.5413707 * 8 H 1.0815096 * 2.1842798 * 3.0817686 2.5411796 * 2.5412823 * 6 H 7 H 8 H 1 C 1.0813143 * 1.0814753 * 1.0815096 * 2 C 2.1848620 * 2.1843102 * 2.1842798 * 3 H 2.5415131 * 2.5413625 * 3.0817686 4 H 2.5414903 * 3.0818364 2.5411796 * 5 H 3.0825575 2.5413707 * 2.5412823 * 6 H 0.0000000 1.7440110 * 1.7437387 * 7 H 1.7440110 * 0.0000000 1.7429920 * 8 H 1.7437387 * 1.7429920 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 31.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 104226 7 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.28 TOTAL CPU TIME = 2.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 34.50% -------------------------- 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 -78.7935808291 -78.7935808291 0.008020549 0.005188210 2 1 0 -78.7937614567 -0.0001806276 0.003089762 0.001079606 3 2 0 -78.7937740577 -0.0000126010 0.000342091 0.000363185 4 3 0 -78.7937743836 -0.0000003259 0.000056101 0.000044535 5 4 0 -78.7937743947 -0.0000000110 0.000009879 0.000005970 6 5 0 -78.7937743950 -0.0000000003 0.000002170 0.000001044 7 6 0 -78.7937743950 0.0000000000 0.000000702 0.000000157 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -78.7937743950 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.18 TOTAL CPU TIME = 2.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 36.75% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 3.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 37.50% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.34 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 41.75% NSERCH= 2 ENERGY= -78.7937744 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0002773 0.0003886 0.0001480 2 C 6.0 -0.0001091 -0.0001718 -0.0001690 3 H 1.0 0.0010179 -0.0023734 0.0014506 4 H 1.0 0.0010506 -0.0000496 -0.0027551 5 H 1.0 0.0011132 0.0024616 0.0014059 6 H 1.0 -0.0011252 -0.0025232 -0.0013675 7 H 1.0 -0.0011045 -0.0000804 0.0028003 8 H 1.0 -0.0011201 0.0023481 -0.0015133 MAXIMUM GRADIENT = 0.0028003 RMS GRADIENT = 0.0015096 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001060808 PREDICTED ENERGY CHANGE WAS -0.0004476762 RATIO= 0.237 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.054175 RADIUS OF STEP TAKEN= 0.05417 CURRENT TRUST RADIUS= 0.09763 BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7727699664 -0.0004979215 -0.0001594883 C 6.0 0.7725790674 0.0001217194 0.0001942618 H 1.0 1.1572556924 0.8695228316 -0.5205241935 H 1.0 1.1571981480 0.0160116736 1.0134864196 H 1.0 1.1571247992 -0.8854408028 -0.4928016245 H 1.0 -1.1572336463 0.8853015302 0.4925594635 H 1.0 -1.1572430175 -0.0157198744 -1.0135119612 H 1.0 -1.1572220410 -0.8697440540 0.5208878056 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5453492 H 2 1.0839659 1 110.7989905 H 2 1.0839489 1 110.7965819 3 120.0380352 0 H 2 1.0840394 1 110.7506964 3 -119.9672434 0 H 1 1.0840779 2 110.7452850 3 -60.0125683 0 H 1 1.0839439 2 110.7884114 3 59.9241512 0 H 1 1.0839200 2 110.7872084 3 -179.9795525 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.5453492 * 2.1800722 * 2.1800292 * 2.1795215 * 2 C 1.5453492 * 0.0000000 1.0839659 * 1.0839489 * 1.0840394 * 3 H 2.1800722 * 1.0839659 * 0.0000000 1.7554686 * 1.7551826 * 4 H 2.1800292 * 1.0839489 * 1.7554686 * 0.0000000 1.7554259 * 5 H 2.1795215 * 1.0840394 * 1.7551826 * 1.7554259 * 0.0000000 6 H 1.0840779 * 2.1794825 * 2.5265487 * 2.5265835 * 3.0761534 7 H 1.0839439 * 2.1799231 * 2.5265779 * 3.0767462 2.5266286 * 8 H 1.0839200 * 2.1798900 * 3.0767508 2.5266099 * 2.5266606 * 6 H 7 H 8 H 1 C 1.0840779 * 1.0839439 * 1.0839200 * 2 C 2.1794825 * 2.1799231 * 2.1798900 * 3 H 2.5265487 * 2.5265779 * 3.0767508 4 H 2.5265835 * 3.0767462 2.5266099 * 5 H 3.0761534 2.5266286 * 2.5266606 * 6 H 0.0000000 1.7550187 * 1.7552742 * 7 H 1.7550187 * 0.0000000 1.7560581 * 8 H 1.7552742 * 1.7560581 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 3.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 42.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 104538 7 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.28 TOTAL CPU TIME = 3.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 45.50% -------------------------- 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 -78.7939064135 -78.7939064135 0.004925006 0.002545090 2 1 0 -78.7939416197 -0.0000352062 0.001579611 0.000496320 3 2 0 -78.7939435449 -0.0000019252 0.000232807 0.000180521 4 3 0 -78.7939436575 -0.0000001126 0.000033167 0.000021571 5 4 0 -78.7939436602 -0.0000000027 0.000007279 0.000003541 6 5 0 -78.7939436603 -0.0000000002 0.000000883 0.000000493 ----------------- 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 -78.7939436603 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.15 TOTAL CPU TIME = 3.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 47.37% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 3.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 48.12% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.35 TOTAL CPU TIME = 4.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 42.00% NSERCH= 3 ENERGY= -78.7939437 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0014282 -0.0003350 -0.0001347 2 C 6.0 0.0013639 0.0001697 0.0001362 3 H 1.0 0.0000743 -0.0001091 0.0000217 4 H 1.0 0.0000549 -0.0000115 -0.0001005 5 H 1.0 0.0000066 0.0000571 0.0000001 6 H 1.0 -0.0000241 -0.0000232 -0.0000467 7 H 1.0 -0.0000335 0.0001253 0.0000894 8 H 1.0 -0.0000138 0.0001267 0.0000344 MAXIMUM GRADIENT = 0.0014282 RMS GRADIENT = 0.0004162 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001692653 PREDICTED ENERGY CHANGE WAS -0.0001671133 RATIO= 1.013 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.006554 RADIUS OF STEP TAKEN= 0.00655 CURRENT TRUST RADIUS= 0.10835 BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7718903239 0.0009048751 0.0003447294 C 6.0 0.7719839649 -0.0003630370 -0.0003212018 H 1.0 1.1563554907 0.8699290740 -0.5203427694 H 1.0 1.1564024946 0.0160479215 1.0133998067 H 1.0 1.1569085338 -0.8860942334 -0.4927580189 H 1.0 -1.1569316202 0.8860963001 0.4934326102 H 1.0 -1.1565337553 -0.0171609470 -1.0132697447 H 1.0 -1.1566057487 -0.8698048512 0.5196452715 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5438750 H 2 1.0842381 1 110.7355959 H 2 1.0842865 1 110.7395263 3 119.8970615 0 H 2 1.0840575 1 110.8513366 3 -120.0847223 0 H 1 1.0839540 2 110.8600137 3 -59.9623021 0 H 1 1.0842930 2 110.7520307 3 60.1965479 0 H 1 1.0843498 2 110.7527558 3 179.9529069 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.5438750 * 2.1781759 * 2.1782615 * 2.1794914 * 2 C 1.5438750 * 0.0000000 1.0842381 * 1.0842865 * 1.0840575 * 3 H 2.1781759 * 1.0842381 * 0.0000000 1.7554143 * 1.7562400 * 4 H 2.1782615 * 1.0842865 * 1.7554143 * 0.0000000 1.7556686 * 5 H 2.1794914 * 1.0840575 * 1.7562400 * 1.7556686 * 0.0000000 6 H 1.0839540 * 2.1795225 * 2.5257275 * 2.5256415 * 3.0768633 7 H 1.0842930 * 2.1784232 * 2.5257400 * 3.0754132 2.5254688 * 8 H 1.0843498 * 2.1784748 * 3.0753925 2.5255763 * 2.5253859 * 6 H 7 H 8 H 1 C 1.0839540 * 1.0842930 * 1.0843498 * 2 C 2.1795225 * 2.1784232 * 2.1784748 * 3 H 2.5257275 * 2.5257400 * 3.0753925 4 H 2.5256415 * 3.0754132 2.5255763 * 5 H 3.0768633 2.5254688 * 2.5253859 * 6 H 0.0000000 1.7567088 * 1.7560968 * 7 H 1.7567088 * 0.0000000 1.7540895 * 8 H 1.7560968 * 1.7540895 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 4.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 42.20% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 105029 8 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.28 TOTAL CPU TIME = 4.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 45.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.7939437064 -78.7939437064 0.000445508 0.000529587 2 1 0 -78.7939452364 -0.0000015300 0.000120095 0.000080573 3 2 0 -78.7939453334 -0.0000000970 0.000024412 0.000014067 4 3 0 -78.7939453354 -0.0000000020 0.000008499 0.000004701 5 4 0 -78.7939453356 -0.0000000002 0.000000898 0.000000738 ----------------- 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 -78.7939453356 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 4.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 46.40% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 4.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 46.90% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.35 TOTAL CPU TIME = 5.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 50.40% NSERCH= 4 ENERGY= -78.7939453 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0005733 0.0008374 0.0003410 2 C 6.0 0.0006699 -0.0004343 -0.0003458 3 H 1.0 -0.0000447 0.0001537 0.0000313 4 H 1.0 0.0000014 0.0000421 0.0001112 5 H 1.0 0.0001115 -0.0000236 0.0000618 6 H 1.0 -0.0000533 -0.0000548 0.0000501 7 H 1.0 -0.0000336 -0.0003139 -0.0000911 8 H 1.0 -0.0000779 -0.0002065 -0.0001584 MAXIMUM GRADIENT = 0.0008374 RMS GRADIENT = 0.0002994 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000016753 PREDICTED ENERGY CHANGE WAS -0.0000030687 RATIO= 0.546 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.005894 RADIUS OF STEP TAKEN= 0.00589 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7709857440 -0.0002562808 -0.0000845249 C 6.0 0.7710280479 0.0000876667 0.0001200781 H 1.0 1.1559694585 0.8697189331 -0.5207028421 H 1.0 1.1559688544 0.0159090746 1.0136519220 H 1.0 1.1560807926 -0.8856564115 -0.4928011266 H 1.0 -1.1561758751 0.8854804108 0.4927809723 H 1.0 -1.1560796057 -0.0159341890 -1.0135656551 H 1.0 -1.1561168927 -0.8697941018 0.5207318595 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5420138 H 2 1.0842947 1 110.8014513 H 2 1.0842862 1 110.8023305 3 120.0328841 0 H 2 1.0843337 1 110.7850405 3 -119.9812713 0 H 1 1.0843511 2 110.7924561 3 -60.0161806 0 H 1 1.0842910 2 110.8108827 3 59.9590474 0 H 1 1.0842840 2 110.8123907 3 -179.9975999 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.5420138 * 2.1773968 * 2.1774014 * 2.1772204 * 2 C 1.5420138 * 0.0000000 1.0842947 * 1.0842862 * 1.0843337 * 3 H 2.1773968 * 1.0842947 * 0.0000000 1.7559145 * 1.7555971 * 4 H 2.1774014 * 1.0842862 * 1.7559145 * 0.0000000 1.7556256 * 5 H 2.1772204 * 1.0843337 * 1.7555971 * 1.7556256 * 0.0000000 6 H 1.0843511 * 2.1773263 * 2.5245621 * 2.5245740 * 3.0748705 7 H 1.0842910 * 2.1775122 * 2.5244536 * 3.0750924 2.5246184 * 8 H 1.0842840 * 2.1775258 * 3.0750992 2.5245160 * 2.5246304 * 6 H 7 H 8 H 1 C 1.0843511 * 1.0842910 * 1.0842840 * 2 C 2.1773263 * 2.1775122 * 2.1775258 * 3 H 2.5245621 * 2.5244536 * 3.0750992 4 H 2.5245740 * 3.0750924 2.5245160 * 5 H 3.0748705 2.5246184 * 2.5246304 * 6 H 0.0000000 1.7554568 * 1.7554970 * 7 H 1.7554568 * 0.0000000 1.7558888 * 8 H 1.7554970 * 1.7558888 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 5.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 50.60% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 103777 7 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.28 TOTAL CPU TIME = 5.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 53.40% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.7939460872 -78.7939460872 0.000374249 0.000452697 2 1 0 -78.7939476551 -0.0000015679 0.000170377 0.000098212 3 2 0 -78.7939477572 -0.0000001021 0.000022081 0.000023534 4 3 0 -78.7939477614 -0.0000000043 0.000007014 0.000004804 5 4 0 -78.7939477617 -0.0000000002 0.000003193 0.000001048 ----------------- 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 -78.7939477617 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.12 TOTAL CPU TIME = 5.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 12.0 SECONDS, CPU UTILIZATION IS 45.50% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 5.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 12.0 SECONDS, CPU UTILIZATION IS 46.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.43 TOTAL CPU TIME = 6.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 12.0 SECONDS, CPU UTILIZATION IS 49.58% NSERCH= 5 ENERGY= -78.7939478 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0003494 -0.0001394 -0.0000658 2 C 6.0 -0.0002812 0.0001043 0.0000673 3 H 1.0 0.0000367 0.0000848 -0.0000948 4 H 1.0 0.0000338 -0.0000320 0.0001182 5 H 1.0 0.0000286 -0.0001143 -0.0000678 6 H 1.0 -0.0000566 0.0001128 0.0000572 7 H 1.0 -0.0000562 0.0000500 -0.0001082 8 H 1.0 -0.0000545 -0.0000661 0.0000939 MAXIMUM GRADIENT = 0.0003494 RMS GRADIENT = 0.0001199 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000024260 PREDICTED ENERGY CHANGE WAS -0.0000031758 RATIO= 0.764 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.001505 RADIUS OF STEP TAKEN= 0.00151 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 6 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7713511096 -0.0001546299 -0.0000054393 C 6.0 0.7710806955 -0.0001048861 0.0000400510 H 1.0 1.1560846512 0.8695663320 -0.5203105003 H 1.0 1.1560491322 0.0161891484 1.0133671125 H 1.0 1.1560865179 -0.8856013435 -0.4928324985 H 1.0 -1.1561315704 0.8855266211 0.4927506464 H 1.0 -1.1560645399 -0.0160685116 -1.0134290757 H 1.0 -1.1560647411 -0.8697976282 0.5205503870 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5424318 H 2 1.0841221 1 110.8021112 H 2 1.0841116 1 110.8013159 3 119.9737382 0 H 2 1.0840926 1 110.7996546 3 -120.0049418 0 H 1 1.0841106 2 110.7865528 3 -59.9842249 0 H 1 1.0841057 2 110.7870174 3 60.0046871 0 H 1 1.0840950 2 110.7862429 3 -179.9892237 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.5424318 * 2.1776456 * 2.1776278 * 2.1775928 * 2 C 1.5424318 * 0.0000000 1.0841221 * 1.0841116 * 1.0840926 * 3 H 2.1776456 * 1.0841221 * 0.0000000 1.7551124 * 1.7553828 * 4 H 2.1776278 * 1.0841116 * 1.7551124 * 0.0000000 1.7555237 * 5 H 2.1775928 * 1.0840926 * 1.7553828 * 1.7555237 * 0.0000000 6 H 1.0841106 * 2.1774421 * 2.5244586 * 2.5244740 * 3.0748367 7 H 1.0841057 * 2.1774442 * 2.5245889 * 3.0748680 2.5245100 * 8 H 1.0840950 * 2.1774265 * 3.0748680 2.5246211 * 2.5245273 * 6 H 7 H 8 H 1 C 1.0841106 * 1.0841057 * 1.0840950 * 2 C 2.1774421 * 2.1774442 * 2.1774265 * 3 H 2.5244586 * 2.5245889 * 3.0748680 4 H 2.5244740 * 3.0748680 2.5246211 * 5 H 3.0748367 2.5245100 * 2.5245273 * 6 H 0.0000000 1.7554063 * 1.7555444 * 7 H 1.7554063 * 0.0000000 1.7555473 * 8 H 1.7555444 * 1.7555473 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 6.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 12.0 SECONDS, CPU UTILIZATION IS 49.75% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 102920 7 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.40 TOTAL CPU TIME = 6.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 12.0 SECONDS, CPU UTILIZATION IS 53.08% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.7939478357 -78.7939478357 0.000091624 0.000127639 2 1 0 -78.7939479818 -0.0000001461 0.000050265 0.000036831 3 2 0 -78.7939479899 -0.0000000081 0.000013581 0.000006610 4 3 0 -78.7939479902 -0.0000000004 0.000001441 0.000001603 5 4 0 -78.7939479903 0.0000000000 0.000000631 0.000000283 ----------------- 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 -78.7939479903 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 6.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 12.0 SECONDS, CPU UTILIZATION IS 54.25% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 6.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 12.0 SECONDS, CPU UTILIZATION IS 54.75% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.35 TOTAL CPU TIME = 6.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 12.0 SECONDS, CPU UTILIZATION IS 57.67% NSERCH= 6 ENERGY= -78.7939480 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000735 -0.0000286 0.0000096 2 C 6.0 -0.0000352 -0.0000621 -0.0000088 3 H 1.0 0.0000267 -0.0000024 0.0000371 4 H 1.0 0.0000162 0.0000463 -0.0000200 5 H 1.0 -0.0000047 0.0000207 -0.0000068 6 H 1.0 0.0000200 0.0000092 -0.0000129 7 H 1.0 0.0000200 0.0000166 0.0000012 8 H 1.0 0.0000304 0.0000004 0.0000007 MAXIMUM GRADIENT = 0.0000735 RMS GRADIENT = 0.0000282 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7713511096 -0.0001546299 -0.0000054393 C 6.0 0.7710806955 -0.0001048861 0.0000400510 H 1.0 1.1560846512 0.8695663320 -0.5203105003 H 1.0 1.1560491322 0.0161891484 1.0133671125 H 1.0 1.1560865179 -0.8856013435 -0.4928324985 H 1.0 -1.1561315704 0.8855266211 0.4927506464 H 1.0 -1.1560645399 -0.0160685116 -1.0134290757 H 1.0 -1.1560647411 -0.8697976282 0.5205503870 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5424318 H 2 1.0841221 1 110.8021112 H 2 1.0841116 1 110.8013159 3 119.9737382 0 H 2 1.0840926 1 110.7996546 3 -120.0049418 0 H 1 1.0841106 2 110.7865528 3 -59.9842249 0 H 1 1.0841057 2 110.7870174 3 60.0046871 0 H 1 1.0840950 2 110.7862429 3 -179.9892237 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.5424318 * 2.1776456 * 2.1776278 * 2.1775928 * 2 C 1.5424318 * 0.0000000 1.0841221 * 1.0841116 * 1.0840926 * 3 H 2.1776456 * 1.0841221 * 0.0000000 1.7551124 * 1.7553828 * 4 H 2.1776278 * 1.0841116 * 1.7551124 * 0.0000000 1.7555237 * 5 H 2.1775928 * 1.0840926 * 1.7553828 * 1.7555237 * 0.0000000 6 H 1.0841106 * 2.1774421 * 2.5244586 * 2.5244740 * 3.0748367 7 H 1.0841057 * 2.1774442 * 2.5245889 * 3.0748680 2.5245100 * 8 H 1.0840950 * 2.1774265 * 3.0748680 2.5246211 * 2.5245273 * 6 H 7 H 8 H 1 C 1.0841106 * 1.0841057 * 1.0840950 * 2 C 2.1774421 * 2.1774442 * 2.1774265 * 3 H 2.5244586 * 2.5245889 * 3.0748680 4 H 2.5244740 * 3.0748680 2.5246211 * 5 H 3.0748367 2.5245100 * 2.5245273 * 6 H 0.0000000 1.7554063 * 1.7555444 * 7 H 1.7554063 * 0.0000000 1.7555473 * 8 H 1.7555444 * 1.7555473 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.2546237287 ELECTRONIC ENERGY = -121.0485717190 TOTAL ENERGY = -78.7939479903 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.1520 -11.1518 -1.0188 -0.8462 -0.5994 A A A A A 1 C 1 S 0.713822 0.682323 0.156228 -0.138843 -0.000001 2 C 1 S 0.074746 0.068694 -0.151794 0.125702 0.000001 3 C 1 X -0.000136 0.000050 -0.047060 -0.105910 0.000052 4 C 1 Y 0.000001 0.000000 -0.000007 -0.000001 -0.232697 5 C 1 Z 0.000000 0.000000 0.000001 -0.000009 -0.130524 6 C 1 S -0.070757 -0.042480 -0.410435 0.486278 0.000002 7 C 1 X -0.010698 0.005493 -0.004347 -0.029734 0.000040 8 C 1 Y -0.000004 0.000001 -0.000001 0.000018 -0.182458 9 C 1 Z 0.000000 0.000001 0.000006 -0.000007 -0.102338 10 C 2 S -0.682814 0.713352 0.156225 0.138841 -0.000015 11 C 2 S -0.071621 0.071945 -0.151794 -0.125697 0.000017 12 C 2 X -0.000140 -0.000043 0.047044 -0.105979 -0.000020 13 C 2 Y -0.000001 0.000001 -0.000011 -0.000027 -0.232697 14 C 2 Z 0.000000 0.000000 0.000000 -0.000008 -0.130610 15 C 2 S 0.068804 -0.045573 -0.410390 -0.486296 0.000038 16 C 2 X -0.010925 -0.005022 0.004299 -0.029794 -0.000012 17 C 2 Y 0.000005 -0.000004 -0.000023 -0.000039 -0.182474 18 C 2 Z 0.000000 -0.000001 -0.000006 -0.000006 -0.102426 19 H 3 S -0.000909 -0.000744 -0.079498 -0.105754 -0.084444 20 H 3 S -0.009438 0.011077 -0.002243 -0.035557 -0.069879 21 H 4 S -0.000909 -0.000745 -0.079498 -0.105753 -0.085529 22 H 4 S -0.009437 0.011077 -0.002244 -0.035563 -0.070768 23 H 5 S -0.000908 -0.000745 -0.079500 -0.105747 0.169951 24 H 5 S -0.009435 0.011076 -0.002251 -0.035567 0.140627 25 H 6 S 0.000875 -0.000784 -0.079504 0.105733 -0.169942 26 H 6 S 0.009920 0.010646 -0.002251 0.035553 -0.140631 27 H 7 S 0.000875 -0.000784 -0.079503 0.105738 0.085446 28 H 7 S 0.009918 0.010647 -0.002245 0.035560 0.070711 29 H 8 S 0.000874 -0.000785 -0.079504 0.105737 0.084459 30 H 8 S 0.009917 0.010648 -0.002245 0.035565 0.069886 6 7 8 9 10 -0.5994 -0.5028 -0.4869 -0.4869 0.2793 A A A A A 1 C 1 S 0.000004 0.018662 0.000014 0.000005 0.109243 2 C 1 S -0.000005 -0.016609 -0.000015 -0.000006 -0.027619 3 C 1 X -0.000019 -0.349278 -0.000180 0.000003 0.085842 4 C 1 Y 0.130655 -0.000160 0.231021 0.129654 -0.000027 5 C 1 Z -0.232776 -0.000072 0.129783 -0.230943 -0.000001 6 C 1 S -0.000011 -0.057075 -0.000040 -0.000010 -1.565920 7 C 1 X -0.000014 -0.281534 -0.000146 0.000004 0.500665 8 C 1 Y 0.102461 -0.000147 0.212537 0.119281 -0.000116 9 C 1 Z -0.182536 -0.000065 0.119398 -0.212464 0.000015 10 C 2 S 0.000005 0.018706 -0.000001 -0.000004 0.109242 11 C 2 S -0.000005 -0.016655 0.000006 0.000006 -0.027624 12 C 2 X 0.000025 0.349267 0.000191 0.000003 -0.085800 13 C 2 Y 0.130481 0.000094 -0.231016 -0.129823 -0.000019 14 C 2 Z -0.232620 0.000074 -0.129695 0.231092 0.000001 15 C 2 S -0.000012 -0.057233 -0.000010 0.000009 -1.565816 16 C 2 X 0.000018 0.281555 0.000158 0.000003 -0.500853 17 C 2 Y 0.102310 0.000083 -0.212527 -0.119430 -0.000147 18 C 2 Z -0.182407 0.000067 -0.119316 0.212594 -0.000015 19 H 3 S 0.147390 0.075336 -0.098727 -0.172658 -0.002680 20 H 3 S 0.121993 0.085119 -0.102013 -0.178456 0.761637 21 H 4 S -0.146810 0.075356 -0.100028 0.171863 -0.002677 22 H 4 S -0.121507 0.085139 -0.103348 0.177631 0.761580 23 H 5 S -0.000564 0.075235 0.198865 0.000798 -0.002669 24 H 5 S -0.000471 0.085019 0.205501 0.000832 0.761592 25 H 6 S 0.000633 0.075202 0.198886 0.000751 -0.002651 26 H 6 S 0.000519 0.085005 0.205524 0.000770 0.761735 27 H 7 S 0.146940 0.075367 -0.100080 0.171765 -0.002655 28 H 7 S 0.121599 0.085168 -0.103418 0.177504 0.761594 29 H 8 S -0.147556 0.075391 -0.098700 -0.172516 -0.002652 30 H 8 S -0.122102 0.085192 -0.101981 -0.178276 0.761535 11 12 13 14 15 0.3404 0.3404 0.3429 0.3709 0.3709 A A A A A 1 C 1 S 0.000005 0.000207 -0.143370 0.000025 0.000037 2 C 1 S -0.000004 -0.000029 0.020252 0.000001 0.000003 3 C 1 X 0.000005 0.000020 -0.025745 -0.000030 -0.000043 4 C 1 Y 0.099670 0.178648 0.000203 -0.096321 -0.171503 5 C 1 Z -0.178556 0.099816 0.000135 0.171604 -0.096158 6 C 1 S -0.000060 -0.002998 2.076387 -0.000399 -0.000560 7 C 1 X 0.000021 -0.000243 0.124160 -0.000246 -0.000379 8 C 1 Y 0.417547 0.748568 0.000798 -0.622575 -1.109000 9 C 1 Z -0.748074 0.418276 0.000566 1.109326 -0.621877 10 C 2 S 0.000004 -0.000190 0.143368 -0.000026 -0.000049 11 C 2 S -0.000004 0.000016 -0.020237 -0.000001 0.000000 12 C 2 X -0.000001 0.000009 -0.025804 -0.000026 -0.000050 13 C 2 Y 0.099810 0.178557 0.000279 0.096172 0.171625 14 C 2 Z -0.178637 0.099670 0.000133 -0.171529 0.096333 15 C 2 S -0.000044 0.002797 -2.076496 0.000402 0.000792 16 C 2 X -0.000006 -0.000298 0.123898 -0.000220 -0.000408 17 C 2 Y 0.418101 0.747922 0.001214 0.621802 1.109489 18 C 2 Z -0.748259 0.417461 0.000555 -1.108869 0.622666 19 H 3 S -0.056232 -0.032307 -0.003862 -0.022532 -0.012877 20 H 3 S -1.022553 -0.589124 0.773739 -1.115530 -0.639520 21 H 4 S 0.056129 -0.032453 -0.003848 0.022468 -0.013031 22 H 4 S 1.020586 -0.591828 0.774010 1.111259 -0.647660 23 H 5 S 0.000116 0.064812 -0.003693 0.000102 0.025996 24 H 5 S 0.002013 1.177883 0.776720 0.004047 1.286596 25 H 6 S -0.000080 -0.064851 0.003716 0.000077 0.025924 26 H 6 S -0.001542 -1.178863 -0.776155 0.004773 1.285673 27 H 7 S -0.056098 0.032517 0.003845 0.022416 -0.013057 28 H 7 S -1.020353 0.592806 -0.773967 1.111861 -0.646322 29 H 8 S 0.056191 0.032324 0.003832 -0.022529 -0.012902 30 H 8 S 1.021956 0.589343 -0.774233 -1.116415 -0.639181 16 17 18 19 0.4245 0.9043 0.9044 0.9738 A A A A 1 C 1 S -0.056318 -0.000001 -0.000002 0.006677 2 C 1 S 0.004310 -0.000022 0.000033 0.032913 3 C 1 X 0.255143 0.000084 -0.000067 -0.692098 4 C 1 Y -0.000045 0.219438 -0.389920 0.000195 5 C 1 Z 0.000017 -0.389798 -0.219649 0.000021 6 C 1 S 0.818784 0.000056 -0.000105 -0.536720 7 C 1 X 1.679250 -0.000112 0.000164 0.895269 8 C 1 Y -0.000304 -0.318513 0.565861 -0.000359 9 C 1 Z 0.000090 0.565666 0.318689 -0.000039 10 C 2 S 0.056311 -0.000001 0.000005 0.006634 11 C 2 S -0.004331 -0.000022 0.000044 0.032893 12 C 2 X 0.255167 -0.000076 0.000206 0.691622 13 C 2 Y 0.000091 0.219645 -0.389779 0.000080 14 C 2 Z 0.000014 -0.389914 -0.219427 -0.000025 15 C 2 S -0.818344 0.000056 -0.000093 -0.536678 16 C 2 X 1.679444 0.000099 -0.000201 -0.895313 17 C 2 Y 0.000520 -0.318508 0.565621 -0.000162 18 C 2 Z 0.000068 0.565538 0.318487 0.000049 19 H 3 S -0.045023 0.432146 -0.246477 0.178913 20 H 3 S -0.361570 -0.093342 0.053014 0.056447 21 H 4 S -0.045029 -0.429664 -0.250756 0.178797 22 H 4 S -0.361222 0.092749 0.053799 0.056411 23 H 5 S -0.045045 -0.002609 0.497497 0.178775 24 H 5 S -0.360786 0.000652 -0.107009 0.056342 25 H 6 S 0.045100 0.002428 -0.497456 0.179181 26 H 6 S 0.361178 -0.000433 0.106980 0.056171 27 H 7 S 0.045095 0.429430 0.251035 0.178972 28 H 7 S 0.360952 -0.092291 -0.054034 0.056175 29 H 8 S 0.045101 -0.431984 0.246590 0.178856 30 H 8 S 0.360606 0.092780 -0.052942 0.056139 ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.4086647946 TWO ELECTRON ENERGY = 67.3600930756 NUCLEAR REPULSION ENERGY = 42.2546237287 ------------------ TOTAL ENERGY = -78.7939479903 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.3600930756 NUCLEUS-ELECTRON POTENTIAL ENERGY = -267.0535390384 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.2546237287 ------------------ TOTAL POTENTIAL ENERGY = -157.4388222341 TOTAL KINETIC ENERGY = 78.6448742439 VIRIAL RATIO (V/T) = 2.0018955304 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.040243 0.950905 0.867707 0.701933 0.607642 2 0.952178 1.038971 0.867600 0.702072 0.607867 3 0.001199 0.001752 0.044110 0.099350 0.064567 4 0.001198 0.001752 0.044110 0.099351 0.066233 5 0.001198 0.001752 0.044117 0.099341 0.261507 6 0.001328 0.001622 0.044123 0.099309 0.261492 7 0.001328 0.001623 0.044116 0.099321 0.066106 8 0.001327 0.001623 0.044116 0.099322 0.064585 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.608218 0.832520 0.496172 0.495601 2 0.607304 0.832483 0.495958 0.496500 3 0.196709 0.055861 0.082821 0.253334 4 0.195153 0.055889 0.085012 0.250997 5 0.000003 0.055719 0.336044 0.000005 6 0.000004 0.055681 0.336121 0.000005 7 0.195489 0.055907 0.085105 0.250685 8 0.197121 0.055940 0.082767 0.252873 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.98815 1.97658 2 C 1 S 0.35283 0.41110 3 C 1 X 0.52550 0.50161 4 C 1 Y 0.54860 0.51425 5 C 1 Z 0.54860 0.51425 6 C 1 S 1.12303 0.57935 7 C 1 X 0.40380 0.55537 8 C 1 Y 0.55521 0.60396 9 C 1 Z 0.55521 0.60397 10 C 2 S 1.98815 1.97658 11 C 2 S 0.35283 0.41111 12 C 2 X 0.52553 0.50163 13 C 2 Y 0.54859 0.51424 14 C 2 Z 0.54858 0.51423 15 C 2 S 1.12298 0.57934 16 C 2 X 0.40381 0.55535 17 C 2 Y 0.55523 0.60398 18 C 2 Z 0.55523 0.60399 19 H 3 S 0.47326 0.47522 20 H 3 S 0.32645 0.43798 21 H 4 S 0.47326 0.47522 22 H 4 S 0.32644 0.43798 23 H 5 S 0.47327 0.47522 24 H 5 S 0.32642 0.43797 25 H 6 S 0.47326 0.47521 26 H 6 S 0.32643 0.43797 27 H 7 S 0.47326 0.47521 28 H 7 S 0.32642 0.43797 29 H 8 S 0.47326 0.47521 30 H 8 S 0.32641 0.43796 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.3473552 2 0.2451450 5.3474371 3 -0.0423449 0.3784817 0.5187467 4 -0.0423491 0.3784880 -0.0272885 0.5187193 5 -0.0423556 0.3784998 -0.0272504 -0.0272315 0.5186660 6 0.3784942 -0.0423703 -0.0017688 -0.0017688 0.0028965 7 0.3784949 -0.0423714 -0.0017704 0.0028966 -0.0017688 8 0.3785011 -0.0423756 0.0028966 -0.0017704 -0.0017688 6 7 8 6 0.5186836 7 -0.0272499 0.5186821 8 -0.0272314 -0.0272326 0.5186551 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.600941 -0.600941 6.260435 -0.260435 2 C 6.600934 -0.600934 6.260455 -0.260455 3 H 0.799702 0.200298 0.913201 0.086799 4 H 0.799696 0.200304 0.913195 0.086805 5 H 0.799687 0.200313 0.913184 0.086816 6 H 0.799685 0.200315 0.913180 0.086820 7 H 0.799681 0.200319 0.913178 0.086822 8 H 0.799674 0.200326 0.913172 0.086828 ------------------------------- 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 1.542 0.923 1 6 1.084 0.929 1 7 1.084 0.929 1 8 1.084 0.929 2 3 1.084 0.929 2 4 1.084 0.929 2 5 1.084 0.929 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.681 3.681 0.000 2 C 3.681 3.681 0.000 3 H 0.914 0.914 0.000 4 H 0.914 0.914 0.000 5 H 0.914 0.914 0.000 6 H 0.914 0.914 0.000 7 H 0.914 0.914 0.000 8 H 0.914 0.914 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000207 -0.000208 0.000032 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000127 0.000175 -0.000004 0.000216 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 7.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 12.0 SECONDS, CPU UTILIZATION IS 58.25% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.7939479903 -7.348922958E-05-2.862655049E-05 9.625466917E-06-3.523342853E-05-6.210140979E-05 -8.828021653E-06 2.673369741E-05-2.405320346E-06 3.707262561E-05 1.621797334E-05 4.629688730E-05-2.004614809E-05-4.714837035E-06 2.070720662E-05-6.833067308E-06 2.004875562E-05 9.221911679E-06-1.289297338E-05 2.002474945E-05 1.655677230E-05 1.189589073E-06 3.041232034E-05 3.505027199E-07 7.125288159E-07 1.266744852E-04 1.745550282E-04-3.751135123E-06 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 7.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 12.0 SECONDS, CPU UTILIZATION IS 58.25% 440000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jun 30 14:22:27 2008 DDI: 262808 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 6.552000 + 0.460000 = 7.012000 ---------------------------------------- ddikick.x: exited gracefully.