Ethene by Firefly/Gamess with RHF/6-31G(d) model chemistry

If you can read and understand this input and output, you do not need Kimball's model!
!File created by the GAMESS Input Deck Generator Plugin for Avogadro
 $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END
 $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE $END
 $STATPT OPTTOL=0.0001 NSTEP=50 $END

 $DATA 
ethene
dnh 2

C 6 -0.66 0  0
H 1 -1.1 1.35 0
 $END
Here the output which took 1.9 sec to generate!
 

Stationary point located

COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.6582250021 0.0000000000 0.0000000000 H 1.0 -1.2245429550 0.9153875876 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.6582250021 0.0000000000 0.0000000000 C 6.0 -0.6582250021 0.0000000000 0.0000000000 H 1.0 1.2245429550 -0.9153875876 0.0000000000 H 1.0 -1.2245429550 -0.9153875876 0.0000000000 H 1.0 1.2245429550 0.9153875876 0.0000000000 H 1.0 -1.2245429550 0.9153875876 0.0000000000 Stationary Coordinates written to EQU and UNQ files ----------------------------------

MOLECULAR ORBITALS

MO # Irrep Occ E(Eh) E(eV) 16 B2U 0 0.7641 20.7922 15 AG 0 0.6561 17.8534 14 B3U 0 0.4957 13.4887 13 B1G 0 0.3921 10.6696 12 B3U 0 0.3112 8.4682 11 B2U 0 0.2931 7.9757 10 AG 0 0.2664 7.2491 9 B2G 0 0.1828 4.9742 Lumo ----------------------------------------- 8 B1U 2 -0.3745 -10.1907 Homo 7 B1G 2 -0.5003 -13.6139 6 AG 2 -0.5851 -15.9214 5 B2U 2 -0.6399 -17.4126 4 B3U 2 -0.7886 -21.4589 3 AG 2 -1.0333 -28.1175 2 B3U 2 -11.2227 -305.3854 1 AG 2 -11.2245 -305.4343 -----------------------------

ENERGY COMPONENTS

WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -170.7250926484 TWO ELECTRON ENERGY = 58.9936018817 NUCLEAR REPULSION ENERGY = 33.6926493139 ------------------ TOTAL ENERGY = -78.0388414528 ELECTRON-ELECTRON POTENTIAL ENERGY = 58.9936018817 NUCLEUS-ELECTRON POTENTIAL ENERGY = -248.7103556615 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 33.6926493139 ------------------ TOTAL POTENTIAL ENERGY = -156.0241044659 TOTAL KINETIC ENERGY = 77.9852630131 VIRIAL RATIO (V/T) = 2.0006870329 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -52.7379011808 BARE H ENERGY= -170.7250926484 ELECTRONIC ENERGY = -111.7314969146 KINETIC ENERGY= 77.9852630131 N-N REPULSION= 33.6926493139 TOTAL ENERGY= -78.0388476007 SIGMA PART(1+2)= -104.4968591046 (K,V1,2)= 76.0331077940 -233.0379542029 52.5079873043 PI PART(1+2)= -7.2346378100 (K,V1,2)= 1.9521552191 -15.6724014586 6.4856084295 SIGMA SKELETON, ERROR= -70.8042097907 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... ------------------------------

TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS

ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.254366 -0.254366 6.222494 -0.222494 2 C 6.254366 -0.254366 6.222494 -0.222494 3 H 0.872817 0.127183 0.888753 0.111247 4 H 0.872817 0.127183 0.888753 0.111247 5 H 0.872817 0.127183 0.888753 0.111247 6 H 0.872817 0.127183 0.888753 0.111247 ----------------------------

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 1.316 1.969 1 3 1.076 0.975 1 5 1.076 0.975 2 4 1.076 0.975 2 6 1.076 0.975 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.893 3.893 0.000 2 C 3.893 3.893 0.000 3 H 0.958 0.958 0.000 4 H 0.958 0.958 0.000 5 H 0.958 0.958 0.000 6 H 0.958 0.958 0.000 ---------------------------------

Complete Output file

****************************************************** *Firefly (PC GAMESS) version 7.1.G, build number 5618* * Compiled on Thursday, 26-11-2009, 20:43:46 * *Code development and Intel/AMD specific optimization* * Copyright (c) 1994, 2009 by Alex A. Granovsky, * * Firefly Project, Moscow, Russia. * * Some parts of this program include code due to * * work of Jim Kress, Peter Burger, and Robert Ponec. * ****************************************************** * Firefly Project homepage: * * http://classic.chem.msu.su/gran/firefly/index.html * * e-mail: * * gran@classic.chem.msu.su * * This program may not be redistributed without * * the specific, written permission of its developers.* ****************************************************** ****************************************************** * PARTIALLY BASED ON GAMESS (US) VERSION 6 JUN 1999, * * GAMESS (US) VERSIONS 6 SEP 2001 AND 12 DEC 2003 * * 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) * ****************************************************** Intel Core2/ Win32 Firefly version running under Windows NT Running on Intel CPU: Brand ID 0, Family 6, Model 23, Stepping 10 CPU Brand String : Intel(R) Core(TM)2 Duo CPU E7400 @ 2.80GHz CPU Features : CMOV, MMX, SSE, SSE2, SSE3, SSSE3, SSE4.1, HTT, MWAIT, EM64T Data cache size : L1 32 KB, L2 3072 KB, L3 0 KB max # of cores/package : 2 max # of threads/package : 2 max cache sharing level : 2 actual # of cores/package : 2 actual # of threads/package : 4 actual # of threads/core : 2 Operating System successfully passed SSE support test. PARALLEL VERSION (UNIFIED) RUNNING IN SERIAL MODE USING SINGLE PROCESS EXECUTION OF FIREFLY BEGUN 21:09:19 LT 7-JUL-2012 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! File created by the GAMESS Input Deck Generator Plugin for Avogadro INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE $END INPUT CARD> $STATPT OPTTOL=0.0001 NSTEP=50 $END INPUT CARD> INPUT CARD> $DATA INPUT CARD>ethene INPUT CARD>dnh 2 INPUT CARD> INPUT CARD>C 6 -0.66 0 0 INPUT CARD>H 1 -1.1 1.35 0 INPUT CARD> $END 2000000 WORDS OF MEMORY AVAILABLE Creating thread pool to serve up to 128 threads. Activating Call64 option. BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPLE NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 1 DIFFS= F RUN TITLE --------- ethene THE POINT GROUP OF THE MOLECULE IS DNH THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 1.2472191519 0.0000000000 0.0000000000 C 6.0 -1.2472191519 0.0000000000 0.0000000000 H 1.0 2.0786985865 -2.5511300834 0.0000000000 H 1.0 -2.0786985865 -2.5511300834 0.0000000000 H 1.0 2.0786985865 2.5511300834 0.0000000000 H 1.0 -2.0786985865 2.5511300834 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.3200000 * 1.4198944 * 2.2181298 * 2 C 1.3200000 * 0.0000000 2.2181298 * 1.4198944 * 3 H 1.4198944 * 2.2181298 * 0.0000000 2.2000000 * 4 H 2.2181298 * 1.4198944 * 2.2000000 * 0.0000000 5 H 1.4198944 * 2.2181298 * 2.7000000 * 3.4828150 6 H 2.2181298 * 1.4198944 * 3.4828150 2.7000000 * H H 1 C 1.4198944 * 2.2181298 * 2 C 2.2181298 * 1.4198944 * 3 H 2.7000000 * 3.4828150 4 H 3.4828150 2.7000000 * 5 H 0.0000000 2.2000000 * 6 H 2.2000000 * 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 PRIM EXPONENT CONTRACTION COEFFICIENTS C 5 S 1 3047.524880 0.536345 ( 0.001835) 5 S 2 457.369518 0.989452 ( 0.014037) 5 S 3 103.948685 1.597283 ( 0.068843) 5 S 4 29.210155 2.079187 ( 0.232184) 5 S 5 9.286663 1.774174 ( 0.467941) 5 S 6 3.163927 0.612580 ( 0.362312) 6 L 7 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 6 L 8 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 6 L 9 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 7 L 10 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 8 D 11 0.800000 1.113825 ( 1.000000) H 18 S 12 18.731137 0.214935 ( 0.033495) 18 S 13 2.825394 0.364571 ( 0.234727) 18 S 14 0.640122 0.415051 ( 0.813757) 19 S 15 0.161278 0.181381 ( 1.000000) 20 P 16 1.100000 1.605761 ( 1.000000) TOTAL NUMBER OF SHELLS = 20 TOTAL NUMBER OF BASIS FUNCTIONS = 50 NUMBER OF ELECTRONS = 16 CHARGE OF MOLECULE = 0 STATE MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 8 NUMBER OF OCCUPIED ORBITALS (BETA ) = 8 TOTAL NUMBER OF ATOMS = 6 THE NUCLEAR REPULSION ENERGY IS 30.2792039568 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 0 LOCAL =NONE UNITS =ANGS MULT = 1 ICHARG= 0 MAXIT = 30 NPRINT= 7 IREST = 0 COORD =UNIQUE ECP =NONE NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 0 NOSYM = 0 INTTYP=POPLE GEOM =INPUT PLTORB= F MOLPLT= F RPAC = F AIMPAC= F FRIEND= CITYP =NONE DFTTYP=NONE $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY= 2000000 TIMLIM= 36000.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=LOOP ---------------- 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 INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ATTENTION! AO INTEGRALS WILL BE PACKED. THRESHOLD FOR PACKING PKTHR = 0.10000000D-01 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTTRF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP IREST = 0 ------------------------------------------ THE POINT GROUP IS DNH, NAXIS= 2, ORDER= 8 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE AG = 12 AU = 2 B3U = 12 B3G = 2 B1G = 7 B1U = 4 B2U = 7 B2G = 4 ..... DONE SETTING UP THE RUN ..... CPU TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 258.05% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS DIAGONAL GUESS HESSIAN IN CARTESIAN COORDS IS H(I,I)= 0.3333 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 50 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 1NSERCH= 0 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.6600000000 0.0000000000 0.0000000000 H 1.0 -1.1000000000 1.3500000000 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.6600000000 0.0000000000 0.0000000000 C 6.0 -0.6600000000 0.0000000000 0.0000000000 H 1.0 1.1000000000 -1.3500000000 0.0000000000 H 1.0 -1.1000000000 -1.3500000000 0.0000000000 H 1.0 1.1000000000 1.3500000000 0.0000000000 H 1.0 -1.1000000000 1.3500000000 0.0000000000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 188.21% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F SYMDEN= F TOLZ = 0.0E+00 TOLE = 0.0E+00 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 20656 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 8 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 3=AG 4=?B2U 5=?B3U 6=B1G 7=B1U 8=AG 9=B2G 10=B3U 11=?AG 12=?B2U 13=B1G 14=AG 15=AG 16=AG 17=AG 18=AG ...... END OF INITIAL ORBITAL SELECTION ...... CPU TIME: STEP = 0.02 , TOTAL = 0.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 174.85%, TOTAL = 181.28% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 35988 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1257 INTEGRALS, T= 0.00 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 4 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 305 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2380 II,JST,KST,LST = 9 1 1 1 NREC = 4 INTLOC = 191 II,JST,KST,LST = 10 1 1 1 NREC = 4 INTLOC = 191 II,JST,KST,LST = 11 1 1 1 NREC = 4 INTLOC = 191 II,JST,KST,LST = 12 1 1 1 NREC = 4 INTLOC = 191 II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC = 191 II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC = 191 II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 191 II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC = 191 II,JST,KST,LST = 17 1 1 1 NREC = 4 INTLOC = 191 II,JST,KST,LST = 18 1 1 1 NREC = 4 INTLOC = 191 II,JST,KST,LST = 19 1 1 1 NREC = 6 INTLOC = 163 II,JST,KST,LST = 20 1 1 1 NREC = 8 INTLOC = 4784 SCHWARZ INEQUALITY TEST SKIPPED 181 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 107962 22 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.03 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 87.06%, TOTAL = 117.63% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 30.2792039568 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 1.00E-05 SOSCF WILL OPTIMIZE 336 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 27101 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -77.543956487 -77.543956487 0.147699723 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -77.793027189 -0.249070703 0.046333856 0.046687275 3 2 0 -77.803586891 -0.010559701 0.020910443 0.014790459 4 3 0 -77.805330002 -0.001743111 0.004112390 0.001652929 5 4 0 -77.805371760 -0.000041759 0.001343102 0.000478081 6 5 0 -77.805374787 -0.000003027 0.000101757 0.000093826 7 6 0 -77.805374851 -0.000000064 0.000055747 0.000028102 8 7 0 -77.805374862 -0.000000010 0.000008086 0.000003437 9 8 0 -77.805374862 0.000000000 0.000002493 0.000001033 10 9 0 -77.805374862 0.000000000 0.000000281 0.000000285 ----------------- 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 ENERGY IS -77.8053748618 AFTER 10 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.2921 -11.2904 -1.0162 -0.6500 -0.5847 AG B3U AG B3U B2U 1 C 1 S 0.703956 0.704472 -0.155463 -0.119966 0.000000 2 C 1 S 0.017631 0.018280 0.302013 0.232318 0.000000 3 C 1 X 0.000060 -0.000013 -0.167423 0.151081 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.277604 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 1 S -0.003822 -0.011396 0.225719 0.323672 0.000000 7 C 1 X -0.000190 0.003169 -0.019578 0.066881 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.150676 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 1 XX -0.000970 -0.000967 0.015968 -0.010092 0.000000 11 C 1 YY -0.001527 -0.001072 -0.004654 0.020021 0.000000 12 C 1 ZZ -0.001429 -0.001228 -0.012869 -0.008036 0.000000 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.001031 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 2 S 0.703956 -0.704472 -0.155463 0.119966 0.000000 17 C 2 S 0.017631 -0.018280 0.302013 -0.232318 0.000000 18 C 2 X -0.000060 -0.000013 0.167423 0.151081 0.000000 19 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.277604 20 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 2 S -0.003822 0.011396 0.225719 -0.323672 0.000000 22 C 2 X 0.000190 0.003169 0.019578 0.066881 0.000000 23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.150676 24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 2 XX -0.000970 0.000967 0.015968 0.010092 0.000000 26 C 2 YY -0.001527 0.001072 -0.004654 -0.020021 0.000000 27 C 2 ZZ -0.001429 0.001228 -0.012869 0.008036 0.000000 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 -0.001031 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 3 S 0.000033 0.000172 0.050009 0.118625 -0.137377 32 H 3 S 0.000696 0.000698 0.022525 0.113152 -0.132376 33 H 3 X 0.000022 0.000055 -0.003296 -0.001869 0.004325 34 H 3 Y -0.000149 -0.000184 0.006868 0.011669 -0.008278 35 H 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 4 S 0.000033 -0.000172 0.050009 -0.118625 -0.137377 37 H 4 S 0.000696 -0.000698 0.022525 -0.113152 -0.132376 38 H 4 X -0.000022 0.000055 0.003296 -0.001869 -0.004325 39 H 4 Y -0.000149 0.000184 0.006868 -0.011669 -0.008278 40 H 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 5 S 0.000033 0.000172 0.050009 0.118625 0.137377 42 H 5 S 0.000696 0.000698 0.022525 0.113152 0.132376 43 H 5 X 0.000022 0.000055 -0.003296 -0.001869 -0.004325 44 H 5 Y 0.000149 0.000184 -0.006868 -0.011669 -0.008278 45 H 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 6 S 0.000033 -0.000172 0.050009 -0.118625 0.137377 47 H 6 S 0.000696 -0.000698 0.022525 -0.113152 0.132376 48 H 6 X -0.000022 0.000055 0.003296 -0.001869 0.004325 49 H 6 Y 0.000149 -0.000184 -0.006868 0.011669 -0.008278 50 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 -0.4946 -0.4156 -0.3860 0.1120 0.1738 AG B1G B1U AG B3U 1 C 1 S -0.001016 0.000000 0.000000 -0.078438 -0.097772 2 C 1 S -0.022282 0.000000 0.000000 0.104612 0.149220 3 C 1 X 0.378437 0.000000 0.000000 0.197210 0.132487 4 C 1 Y 0.000000 0.247511 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-0.872077 0.000000 0.000000 -0.463705 23 C 2 Y 0.000000 0.000000 -0.324962 0.000000 0.000000 24 C 2 Z 0.343970 0.000000 0.000000 0.000000 0.000000 25 C 2 XX 0.000000 0.003103 0.000000 0.000000 -0.218066 26 C 2 YY 0.000000 -0.042461 0.000000 0.000000 0.026597 27 C 2 ZZ 0.000000 0.004257 0.000000 0.000000 0.194209 28 C 2 XY 0.000000 0.000000 -0.165909 0.000000 0.000000 29 C 2 XZ 0.013764 0.000000 0.000000 0.000000 0.000000 30 C 2 YZ 0.000000 0.000000 0.000000 0.353014 0.000000 31 H 3 S 0.000000 -0.044754 -0.025622 0.000000 0.040613 32 H 3 S 0.000000 0.079299 -0.148686 0.000000 -0.069569 33 H 3 X 0.000000 0.444208 0.489798 0.000000 -0.459700 34 H 3 Y 0.000000 0.261051 0.091761 0.000000 -0.189378 35 H 3 Z 0.514482 0.000000 0.000000 0.460899 0.000000 36 H 4 S 0.000000 0.044754 -0.025622 0.000000 0.040613 37 H 4 S 0.000000 -0.079299 -0.148686 0.000000 -0.069569 38 H 4 X 0.000000 0.444208 -0.489798 0.000000 0.459700 39 H 4 Y 0.000000 -0.261051 0.091761 0.000000 -0.189378 40 H 4 Z -0.514482 0.000000 0.000000 0.460899 0.000000 41 H 5 S 0.000000 -0.044754 0.025622 0.000000 0.040613 42 H 5 S 0.000000 0.079299 0.148686 0.000000 -0.069569 43 H 5 X 0.000000 0.444208 -0.489798 0.000000 -0.459700 44 H 5 Y 0.000000 -0.261051 0.091761 0.000000 0.189378 45 H 5 Z 0.514482 0.000000 0.000000 -0.460899 0.000000 46 H 6 S 0.000000 0.044754 0.025622 0.000000 0.040613 47 H 6 S 0.000000 -0.079299 0.148686 0.000000 -0.069569 48 H 6 X 0.000000 0.444208 0.489798 0.000000 0.459700 49 H 6 Y 0.000000 0.261051 0.091761 0.000000 0.189378 50 H 6 Z -0.514482 0.000000 0.000000 -0.460899 0.000000 41 42 43 44 45 2.6221 2.7255 2.7300 3.0008 3.0153 AU B1G B2G B3U B2U 1 C 1 S 0.000000 0.000000 0.000000 -0.096857 0.000000 2 C 1 S 0.000000 0.000000 0.000000 0.176165 0.000000 3 C 1 X 0.000000 0.000000 0.000000 -0.728234 0.000000 4 C 1 Y 0.000000 0.145181 0.000000 0.000000 0.125072 5 C 1 Z 0.000000 0.000000 -0.134964 0.000000 0.000000 6 C 1 S 0.000000 0.000000 0.000000 2.979197 0.000000 7 C 1 X 0.000000 0.000000 0.000000 -1.353555 0.000000 8 C 1 Y 0.000000 1.175513 0.000000 0.000000 0.535414 9 C 1 Z 0.000000 0.000000 -0.265227 0.000000 0.000000 10 C 1 XX 0.000000 0.000000 0.000000 0.906863 0.000000 11 C 1 YY 0.000000 0.000000 0.000000 -0.225381 0.000000 12 C 1 ZZ 0.000000 0.000000 0.000000 -0.818070 0.000000 13 C 1 XY 0.000000 -0.451491 0.000000 0.000000 0.359168 14 C 1 XZ 0.000000 0.000000 0.914544 0.000000 0.000000 15 C 1 YZ 0.515196 0.000000 0.000000 0.000000 0.000000 16 C 2 S 0.000000 0.000000 0.000000 0.096857 0.000000 17 C 2 S 0.000000 0.000000 0.000000 -0.176165 0.000000 18 C 2 X 0.000000 0.000000 0.000000 -0.728234 0.000000 19 C 2 Y 0.000000 -0.145181 0.000000 0.000000 0.125072 20 C 2 Z 0.000000 0.000000 0.134964 0.000000 0.000000 21 C 2 S 0.000000 0.000000 0.000000 -2.979197 0.000000 22 C 2 X 0.000000 0.000000 0.000000 -1.353555 0.000000 23 C 2 Y 0.000000 -1.175513 0.000000 0.000000 0.535414 24 C 2 Z 0.000000 0.000000 0.265227 0.000000 0.000000 25 C 2 XX 0.000000 0.000000 0.000000 -0.906863 0.000000 26 C 2 YY 0.000000 0.000000 0.000000 0.225381 0.000000 27 C 2 ZZ 0.000000 0.000000 0.000000 0.818070 0.000000 28 C 2 XY 0.000000 -0.451491 0.000000 0.000000 -0.359168 29 C 2 XZ 0.000000 0.000000 0.914544 0.000000 0.000000 30 C 2 YZ -0.515196 0.000000 0.000000 0.000000 0.000000 31 H 3 S 0.000000 0.053259 0.000000 -0.090879 0.098712 32 H 3 S 0.000000 0.535797 0.000000 -0.089969 0.361328 33 H 3 X 0.000000 -0.343110 0.000000 0.114864 -0.168161 34 H 3 Y 0.000000 0.340268 0.000000 -0.153311 0.525302 35 H 3 Z 0.407837 0.000000 -0.000731 0.000000 0.000000 36 H 4 S 0.000000 -0.053259 0.000000 0.090879 0.098712 37 H 4 S 0.000000 -0.535797 0.000000 0.089969 0.361328 38 H 4 X 0.000000 -0.343110 0.000000 0.114864 0.168161 39 H 4 Y 0.000000 -0.340268 0.000000 0.153311 0.525302 40 H 4 Z -0.407837 0.000000 0.000731 0.000000 0.000000 41 H 5 S 0.000000 -0.053259 0.000000 -0.090879 -0.098712 42 H 5 S 0.000000 -0.535797 0.000000 -0.089969 -0.361328 43 H 5 X 0.000000 0.343110 0.000000 0.114864 0.168161 44 H 5 Y 0.000000 0.340268 0.000000 0.153311 0.525302 45 H 5 Z -0.407837 0.000000 -0.000731 0.000000 0.000000 46 H 6 S 0.000000 0.053259 0.000000 0.090879 -0.098712 47 H 6 S 0.000000 0.535797 0.000000 0.089969 -0.361328 48 H 6 X 0.000000 0.343110 0.000000 0.114864 -0.168161 49 H 6 Y 0.000000 -0.340268 0.000000 -0.153311 0.525302 50 H 6 Z 0.407837 0.000000 0.000731 0.000000 0.000000 46 47 48 49 50 3.1655 3.1658 3.5137 4.4845 4.6871 AG B1G B3U AG B3U 1 C 1 S -0.071788 0.000000 -0.091853 -0.312748 -0.324645 2 C 1 S 0.200552 0.000000 -0.118068 2.282544 2.054517 3 C 1 X -0.004838 0.000000 0.483510 -0.073205 0.346335 4 C 1 Y 0.000000 -0.017131 0.000000 0.000000 0.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 1 S 0.496326 0.000000 1.205309 0.552634 1.768154 7 C 1 X 0.136323 0.000000 -0.087588 -0.019783 -0.531998 8 C 1 Y 0.000000 0.492859 0.000000 0.000000 0.000000 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 1 XX -0.367631 0.000000 -0.895971 -1.202299 -1.572226 11 C 1 YY 0.419871 0.000000 0.543975 -1.322791 -1.361320 12 C 1 ZZ -0.406425 0.000000 -0.405708 -1.231385 -1.208799 13 C 1 XY 0.000000 0.709416 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 2 S -0.071788 0.000000 0.091853 -0.312748 0.324645 17 C 2 S 0.200552 0.000000 0.118068 2.282544 -2.054517 18 C 2 X 0.004838 0.000000 0.483510 0.073205 0.346335 19 C 2 Y 0.000000 0.017131 0.000000 0.000000 0.000000 20 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 2 S 0.496326 0.000000 -1.205309 0.552634 -1.768154 22 C 2 X -0.136323 0.000000 -0.087588 0.019783 -0.531998 23 C 2 Y 0.000000 -0.492859 0.000000 0.000000 0.000000 24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 2 XX -0.367631 0.000000 0.895971 -1.202299 1.572226 26 C 2 YY 0.419871 0.000000 -0.543975 -1.322791 1.361320 27 C 2 ZZ -0.406425 0.000000 0.405708 -1.231385 1.208799 28 C 2 XY 0.000000 0.709416 0.000000 0.000000 0.000000 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 3 S -0.090681 0.092873 -0.123377 0.036968 0.006588 32 H 3 S -0.202730 0.263423 -0.272839 -0.088570 -0.062116 33 H 3 X 0.198354 0.052938 0.197539 -0.016030 -0.056840 34 H 3 Y -0.465620 0.438786 -0.413245 0.125846 0.144040 35 H 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 4 S -0.090681 -0.092873 0.123377 0.036968 -0.006588 37 H 4 S -0.202730 -0.263423 0.272839 -0.088570 0.062116 38 H 4 X -0.198354 0.052938 0.197539 0.016030 -0.056840 39 H 4 Y -0.465620 -0.438786 0.413245 0.125846 -0.144040 40 H 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 5 S -0.090681 -0.092873 -0.123377 0.036968 0.006588 42 H 5 S -0.202730 -0.263423 -0.272839 -0.088570 -0.062116 43 H 5 X 0.198354 -0.052938 0.197539 -0.016030 -0.056840 44 H 5 Y 0.465620 0.438786 0.413245 -0.125846 -0.144040 45 H 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 6 S -0.090681 0.092873 0.123377 0.036968 -0.006588 47 H 6 S -0.202730 0.263423 0.272839 -0.088570 0.062116 48 H 6 X -0.198354 -0.052938 0.197539 0.016030 -0.056840 49 H 6 Y 0.465620 -0.438786 -0.413245 -0.125846 0.144040 50 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.06 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.06 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 112.78%, TOTAL = 115.15% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -163.9100603224 TWO ELECTRON ENERGY = 55.8254815038 NUCLEAR REPULSION ENERGY = 30.2792039568 ------------------ TOTAL ENERGY = -77.8053748618 ELECTRON-ELECTRON POTENTIAL ENERGY = 55.8254815038 NUCLEUS-ELECTRON POTENTIAL ENERGY = -240.5827882665 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 30.2792039568 ------------------ TOTAL POTENTIAL ENERGY = -154.4781028059 TOTAL KINETIC ENERGY = 76.6727279441 VIRIAL RATIO (V/T) = 2.0147724875 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -52.2590967418 BARE H ENERGY= -163.9100603224 ELECTRONIC ENERGY = -108.0845785321 KINETIC ENERGY= 76.6727279441 N-N REPULSION= 30.2792039568 TOTAL ENERGY= -77.8053745752 SIGMA PART(1+2)= -100.9605490119 (K,V1,2)= 74.6670743610 -225.1009837749 49.4733604020 PI PART(1+2)= -7.1240295201 (K,V1,2)= 2.0056535831 -15.4818044916 6.3521213883 SIGMA SKELETON, ERROR= -70.6813450551 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.999854 0.999901 0.931360 0.679026 0.563739 2 0.999854 0.999901 0.931360 0.679026 0.563739 3 0.000073 0.000049 0.034320 0.160487 0.218131 4 0.000073 0.000049 0.034320 0.160487 0.218131 5 0.000073 0.000049 0.034320 0.160487 0.218131 6 0.000073 0.000049 0.034320 0.160487 0.218131 6 7 8 2.000000 2.000000 2.000000 1 0.645613 0.409400 0.998164 2 0.645613 0.409400 0.998164 3 0.177193 0.295300 0.000918 4 0.177193 0.295300 0.000918 5 0.177193 0.295300 0.000918 6 0.177193 0.295300 0.000918 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99668 1.98005 2 C 1 S 0.64770 0.35981 3 C 1 X 0.69761 0.62864 4 C 1 Y 0.52384 0.45941 5 C 1 Z 0.52309 0.48507 6 C 1 S 0.67730 0.40644 7 C 1 X 0.21931 0.39357 8 C 1 Y 0.44146 0.53466 9 C 1 Z 0.46497 0.49694 10 C 1 XX 0.01613 0.17918 11 C 1 YY 0.01932 0.16209 12 C 1 ZZ -0.01829 0.11387 13 C 1 XY 0.00783 0.01754 14 C 1 XZ 0.01010 0.01397 15 C 1 YZ 0.00000 0.00000 16 C 2 S 1.99668 1.98005 17 C 2 S 0.64770 0.35981 18 C 2 X 0.69761 0.62864 19 C 2 Y 0.52384 0.45941 20 C 2 Z 0.52309 0.48507 21 C 2 S 0.67730 0.40644 22 C 2 X 0.21931 0.39357 23 C 2 Y 0.44146 0.53466 24 C 2 Z 0.46497 0.49694 25 C 2 XX 0.01613 0.17918 26 C 2 YY 0.01932 0.16209 27 C 2 ZZ -0.01829 0.11387 28 C 2 XY 0.00783 0.01754 29 C 2 XZ 0.01010 0.01397 30 C 2 YZ 0.00000 0.00000 31 H 3 S 0.39516 0.38896 32 H 3 S 0.48241 0.48044 33 H 3 X 0.00088 0.00149 34 H 3 Y 0.00711 0.01148 35 H 3 Z 0.00092 0.00201 36 H 4 S 0.39516 0.38896 37 H 4 S 0.48241 0.48044 38 H 4 X 0.00088 0.00149 39 H 4 Y 0.00711 0.01148 40 H 4 Z 0.00092 0.00201 41 H 5 S 0.39516 0.38896 42 H 5 S 0.48241 0.48044 43 H 5 X 0.00088 0.00149 44 H 5 Y 0.00711 0.01148 45 H 5 Z 0.00092 0.00201 46 H 6 S 0.39516 0.38896 47 H 6 S 0.48241 0.48044 48 H 6 X 0.00088 0.00149 49 H 6 Y 0.00711 0.01148 50 H 6 Z 0.00092 0.00201 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.0359973 2 0.5697863 5.0359973 3 0.3640084 -0.0533722 0.5931641 4 -0.0533722 0.3640084 -0.0117208 0.5931641 5 0.3640084 -0.0533722 -0.0083277 0.0027201 0.5931641 6 -0.0533722 0.3640084 0.0027201 -0.0083277 -0.0117208 6 6 0.5931641 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.227056 -0.227056 6.231253 -0.231253 2 C 6.227056 -0.227056 6.231253 -0.231253 3 H 0.886472 0.113528 0.884373 0.115627 4 H 0.886472 0.113528 0.884373 0.115627 5 H 0.886472 0.113528 0.884373 0.115627 6 H 0.886472 0.113528 0.884373 0.115627 ------------------------------- 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 1.320 1.915 1 3 1.420 0.956 1 5 1.420 0.956 2 4 1.420 0.956 2 6 1.420 0.956 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.804 3.804 0.000 2 C 3.804 3.804 0.000 3 H 0.976 0.976 0.000 4 H 0.976 0.976 0.000 5 H 0.976 0.976 0.000 6 H 0.976 0.976 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 110.57% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 110.27% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 131.73%, TOTAL = 112.30% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS. USING 1056428 WORDS OF MEMORY. SCHWARZ SCREENING SKIPPED 697 BLOCKS, COMPUTED 4996 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.06 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 87.20%, TOTAL = 103.16% NSERCH= 0 ENERGY= -77.8053749 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0203697 0.0000000 0.0000000 2 C 6.0 0.0203697 0.0000000 0.0000000 3 H 1.0 0.0035044 -0.1119266 0.0000000 4 H 1.0 -0.0035044 -0.1119266 0.0000000 5 H 1.0 0.0035044 0.1119266 0.0000000 6 H 1.0 -0.0035044 0.1119266 0.0000000 MAXIMUM GRADIENT = 0.1119266 RMS GRADIENT = 0.0532234 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.677402 TRIM/QA LAMBDA FOR NON-TS MODES = -0.41934900 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.93% 1NSERCH= 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.6743199062 0.0000000000 0.0000000000 H 1.0 -1.0975362780 1.2713104655 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.6743199062 0.0000000000 0.0000000000 C 6.0 -0.6743199062 0.0000000000 0.0000000000 H 1.0 1.0975362780 -1.2713104655 0.0000000000 H 1.0 -1.0975362780 -1.2713104655 0.0000000000 H 1.0 1.0975362780 1.2713104655 0.0000000000 H 1.0 -1.0975362780 1.2713104655 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.3486398 * 1.3399039 * 2.1807578 * 2 C 1.3486398 * 0.0000000 2.1807578 * 1.3399039 * 3 H 1.3399039 * 2.1807578 * 0.0000000 2.1950726 * 4 H 2.1807578 * 1.3399039 * 2.1950726 * 0.0000000 5 H 1.3399039 * 2.1807578 * 2.5426209 * 3.3590571 6 H 2.1807578 * 1.3399039 * 3.3590571 2.5426209 * H H 1 C 1.3399039 * 2.1807578 * 2 C 2.1807578 * 1.3399039 * 3 H 2.5426209 * 3.3590571 4 H 3.3590571 2.5426209 * 5 H 0.0000000 2.1950726 * 6 H 2.1950726 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 101.83% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 109278 22 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.05 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 118.25%, TOTAL = 104.55% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -77.867118494 -77.867118494 0.020679657 0.016966717 2 1 0 -77.870212870 -0.003094376 0.007567793 0.006140039 3 2 0 -77.870419660 -0.000206790 0.001818575 0.001459077 4 3 0 -77.870436966 -0.000017306 0.000215059 0.000326277 5 4 0 -77.870437555 -0.000000589 0.000096086 0.000079777 6 5 0 -77.870437578 -0.000000024 0.000012517 0.000006704 7 6 0 -77.870437579 0.000000000 0.000001563 0.000001216 ----------------- 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 ENERGY IS -77.8704375789 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.03 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 87.20%, TOTAL = 102.29% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.02 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 133.61%, TOTAL = 103.57% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS. USING 1056428 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.08 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 0.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 107.84%, TOTAL = 104.43% NSERCH= 1 ENERGY= -77.8704376 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0175215 0.0000000 0.0000000 2 C 6.0 -0.0175215 0.0000000 0.0000000 3 H 1.0 0.0012171 -0.1055296 0.0000000 4 H 1.0 -0.0012171 -0.1055296 0.0000000 5 H 1.0 0.0012171 0.1055296 0.0000000 6 H 1.0 -0.0012171 0.1055296 0.0000000 MAXIMUM GRADIENT = 0.1055296 RMS GRADIENT = 0.0500921 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0650627171 PREDICTED ENERGY CHANGE WAS -0.0527418966 RATIO= 1.234 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 8.022933 TRIM/QA LAMBDA FOR NON-TS MODES = -0.47432964 TRIM/QA STEP HAS LENGTH = 0.424264 RADIUS OF STEP TAKEN= 0.42426 CURRENT TRUST RADIUS= 0.42426 CPU TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 104.33% 1NSERCH= 2 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.6579923415 0.0000000000 0.0000000000 H 1.0 -1.0961230294 1.1596592528 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.6579923415 0.0000000000 0.0000000000 C 6.0 -0.6579923415 0.0000000000 0.0000000000 H 1.0 1.0961230294 -1.1596592528 0.0000000000 H 1.0 -1.0961230294 -1.1596592528 0.0000000000 H 1.0 1.0961230294 1.1596592528 0.0000000000 H 1.0 -1.0961230294 1.1596592528 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.3159847 * 1.2396645 * 2.1027911 * 2 C 1.3159847 * 0.0000000 2.1027911 * 1.2396645 * 3 H 1.2396645 * 2.1027911 * 0.0000000 2.1922461 * 4 H 2.1027911 * 1.2396645 * 2.1922461 * 0.0000000 5 H 1.2396645 * 2.1027911 * 2.3193185 * 3.1914231 6 H 2.1027911 * 1.2396645 * 3.1914231 2.3193185 * H H 1 C 1.2396645 * 2.1027911 * 2 C 2.1027911 * 1.2396645 * 3 H 2.3193185 * 3.1914231 4 H 3.1914231 2.3193185 * 5 H 0.0000000 2.1922461 * 6 H 2.1922461 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 103.71% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 110592 23 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.03 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 0.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 78.32%, TOTAL = 101.19% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -77.946894452 -77.946894452 0.031605341 0.023131469 2 1 0 -77.951692547 -0.004798095 0.008280371 0.008860516 3 2 0 -77.952099793 -0.000407245 0.001339692 0.001284035 4 3 0 -77.952118205 -0.000018413 0.000385236 0.000280403 5 4 0 -77.952118790 -0.000000585 0.000098671 0.000079004 6 5 0 -77.952118814 -0.000000024 0.000007725 0.000007875 7 6 0 -77.952118815 0.000000000 0.000001824 0.000001278 ----------------- 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 ENERGY IS -77.9521188148 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.05 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 0.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 128.50%, TOTAL = 103.46% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.73% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS. USING 1056428 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.08 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 105.08%, TOTAL = 101.35% NSERCH= 2 ENERGY= -77.9521188 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0211178 0.0000000 0.0000000 2 C 6.0 0.0211178 0.0000000 0.0000000 3 H 1.0 -0.0006133 -0.0859761 0.0000000 4 H 1.0 0.0006133 -0.0859761 0.0000000 5 H 1.0 -0.0006133 0.0859761 0.0000000 6 H 1.0 0.0006133 0.0859761 0.0000000 MAXIMUM GRADIENT = 0.0859761 RMS GRADIENT = 0.0411373 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0816812360 PREDICTED ENERGY CHANGE WAS -0.0877682202 RATIO= 0.931 NR STEP HAS LENGTH = 1.959033 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 101.28% 1NSERCH= 3 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.6668087193 0.0000000000 0.0000000000 H 1.0 -1.0998387714 1.0275641580 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.6668087193 0.0000000000 0.0000000000 C 6.0 -0.6668087193 0.0000000000 0.0000000000 H 1.0 1.0998387714 -1.0275641580 0.0000000000 H 1.0 -1.0998387714 -1.0275641580 0.0000000000 H 1.0 1.0998387714 1.0275641580 0.0000000000 H 1.0 -1.0998387714 1.0275641580 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.3336174 * 1.1150799 * 2.0437543 * 2 C 1.3336174 * 0.0000000 2.0437543 * 1.1150799 * 3 H 1.1150799 * 2.0437543 * 0.0000000 2.1996775 * 4 H 2.0437543 * 1.1150799 * 2.1996775 * 0.0000000 5 H 1.1150799 * 2.0437543 * 2.0551283 * 3.0103378 6 H 2.0437543 * 1.1150799 * 3.0103378 2.0551283 * H H 1 C 1.1150799 * 2.0437543 * 2 C 2.0437543 * 1.1150799 * 3 H 2.0551283 * 3.0103378 4 H 3.0103378 2.0551283 * 5 H 0.0000000 2.1996775 * 6 H 2.1996775 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.87% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 111639 23 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.05 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 0.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 114.13%, TOTAL = 101.83% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.006722162 -78.006722162 0.039457858 0.030262407 2 1 0 -78.015770917 -0.009048755 0.011231039 0.010909539 3 2 0 -78.016287325 -0.000516408 0.002633071 0.002261686 4 3 0 -78.016330701 -0.000043376 0.000497243 0.000442663 5 4 0 -78.016331718 -0.000001017 0.000124367 0.000102688 6 5 0 -78.016331752 -0.000000034 0.000009662 0.000011094 7 6 0 -78.016331753 -0.000000001 0.000002759 0.000002001 ----------------- 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 ENERGY IS -78.0163317530 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.05 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 0.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 125.59%, TOTAL = 103.29% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.02 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 132.34%, TOTAL = 103.85% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS. USING 1056428 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.08 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.08 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 103.15%, TOTAL = 103.77% NSERCH= 3 ENERGY= -78.0163318 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0297036 0.0000000 0.0000000 2 C 6.0 -0.0297036 0.0000000 0.0000000 3 H 1.0 -0.0143709 -0.0363329 0.0000000 4 H 1.0 0.0143709 -0.0363329 0.0000000 5 H 1.0 -0.0143709 0.0363329 0.0000000 6 H 1.0 0.0143709 0.0363329 0.0000000 MAXIMUM GRADIENT = 0.0363329 RMS GRADIENT = 0.0209112 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0642129382 PREDICTED ENERGY CHANGE WAS -0.0755202784 RATIO= 0.850 GDIIS STEP HAS LENGTH = 0.479613 RADIUS OF STEP TAKEN= 0.47961 CURRENT TRUST RADIUS= 0.50000 CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 103.73% 1NSERCH= 4 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.6405384110 0.0000000000 0.0000000000 H 1.0 -1.1387569015 0.9082159666 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.6405384110 0.0000000000 0.0000000000 C 6.0 -0.6405384110 0.0000000000 0.0000000000 H 1.0 1.1387569015 -0.9082159666 0.0000000000 H 1.0 -1.1387569015 -0.9082159666 0.0000000000 H 1.0 1.1387569015 0.9082159666 0.0000000000 H 1.0 -1.1387569015 0.9082159666 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.2810768 * 1.0358947 * 1.9976857 * 2 C 1.2810768 * 0.0000000 1.9976857 * 1.0358947 * 3 H 1.0358947 * 1.9976857 * 0.0000000 2.2775138 * 4 H 1.9976857 * 1.0358947 * 2.2775138 * 0.0000000 5 H 1.0358947 * 1.9976857 * 1.8164319 * 2.9131588 * 6 H 1.9976857 * 1.0358947 * 2.9131588 * 1.8164319 * H H 1 C 1.0358947 * 1.9976857 * 2 C 1.9976857 * 1.0358947 * 3 H 1.8164319 * 2.9131588 * 4 H 2.9131588 * 1.8164319 * 5 H 0.0000000 2.2775138 * 6 H 2.2775138 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 103.40% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 111998 23 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.05 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 116.14%, TOTAL = 104.10% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.023200015 -78.023200015 0.029415780 0.036028074 2 1 0 -78.029139025 -0.005939010 0.007992041 0.007059658 3 2 0 -78.029490596 -0.000351571 0.000899793 0.001607682 4 3 0 -78.029502613 -0.000012016 0.000248997 0.000116693 5 4 0 -78.029502796 -0.000000183 0.000037710 0.000032212 6 5 0 -78.029502801 -0.000000005 0.000005751 0.000005474 ----------------- 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 ENERGY IS -78.0295028008 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.03 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 97.23%, TOTAL = 103.81% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.02 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 130.41%, TOTAL = 104.22% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS. USING 1056428 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.08 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.08 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 96.16%, TOTAL = 103.46% NSERCH= 4 ENERGY= -78.0295028 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0129188 0.0000000 0.0000000 2 C 6.0 0.0129188 0.0000000 0.0000000 3 H 1.0 -0.0259983 0.0242497 0.0000000 4 H 1.0 0.0259983 0.0242497 0.0000000 5 H 1.0 -0.0259983 -0.0242497 0.0000000 6 H 1.0 0.0259983 -0.0242497 0.0000000 MAXIMUM GRADIENT = 0.0259983 RMS GRADIENT = 0.0173039 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0131710478 PREDICTED ENERGY CHANGE WAS -0.0199771141 RATIO= 0.659 GDIIS STEP HAS LENGTH = 0.145502 RADIUS OF STEP TAKEN= 0.14550 CURRENT TRUST RADIUS= 0.50000 CPU TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 103.42% 1NSERCH= 5 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.6486276285 0.0000000000 0.0000000000 H 1.0 -1.1669154350 0.9338378607 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.6486276285 0.0000000000 0.0000000000 C 6.0 -0.6486276285 0.0000000000 0.0000000000 H 1.0 1.1669154350 -0.9338378607 0.0000000000 H 1.0 -1.1669154350 -0.9338378607 0.0000000000 H 1.0 1.1669154350 0.9338378607 0.0000000000 H 1.0 -1.1669154350 0.9338378607 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.2972553 * 1.0680241 * 2.0416292 * 2 C 1.2972553 * 0.0000000 2.0416292 * 1.0680241 * 3 H 1.0680241 * 2.0416292 * 0.0000000 2.3338309 * 4 H 2.0416292 * 1.0680241 * 2.3338309 * 0.0000000 5 H 1.0680241 * 2.0416292 * 1.8676757 * 2.9891435 * 6 H 2.0416292 * 1.0680241 * 2.9891435 * 1.8676757 * H H 1 C 1.0680241 * 2.0416292 * 2 C 2.0416292 * 1.0680241 * 3 H 1.8676757 * 2.9891435 * 4 H 2.9891435 * 1.8676757 * 5 H 0.0000000 2.3338309 * 6 H 2.3338309 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 103.15% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 111707 23 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.05 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 104.98%, TOTAL = 103.24% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.035405627 -78.035405627 0.012304828 0.009519804 2 1 0 -78.036124149 -0.000718522 0.002960373 0.002818991 3 2 0 -78.036170495 -0.000046346 0.000349001 0.000434060 4 3 0 -78.036171561 -0.000001066 0.000148565 0.000072307 5 4 0 -78.036171628 -0.000000067 0.000021610 0.000014402 6 5 0 -78.036171629 -0.000000002 0.000004431 0.000003487 7 6 0 -78.036171629 0.000000000 0.000000348 0.000000344 ----------------- 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 ENERGY IS -78.0361716295 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.08 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.10 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 79.54%, TOTAL = 100.92% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.02 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 127.32%, TOTAL = 101.24% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS. USING 1056428 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.08 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.08 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 100.83%, TOTAL = 101.21% NSERCH= 5 ENERGY= -78.0361716 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0132012 0.0000000 0.0000000 2 C 6.0 0.0132012 0.0000000 0.0000000 3 H 1.0 -0.0113376 0.0005320 0.0000000 4 H 1.0 0.0113376 0.0005320 0.0000000 5 H 1.0 -0.0113376 -0.0005320 0.0000000 6 H 1.0 0.0113376 -0.0005320 0.0000000 MAXIMUM GRADIENT = 0.0132012 RMS GRADIENT = 0.0069276 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0066688286 PREDICTED ENERGY CHANGE WAS -0.0053125876 RATIO= 1.255 GDIIS STEP HAS LENGTH = 0.214584 RADIUS OF STEP TAKEN= 0.21458 CURRENT TRUST RADIUS= 0.50000 CPU TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 101.19% 1NSERCH= 6 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.6632196601 0.0000000000 0.0000000000 H 1.0 -1.2192286367 0.9143332802 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.6632196601 0.0000000000 0.0000000000 C 6.0 -0.6632196601 0.0000000000 0.0000000000 H 1.0 1.2192286367 -0.9143332802 0.0000000000 H 1.0 -1.2192286367 -0.9143332802 0.0000000000 H 1.0 1.2192286367 0.9143332802 0.0000000000 H 1.0 -1.2192286367 0.9143332802 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.3264393 * 1.0701174 * 2.0927534 * 2 C 1.3264393 * 0.0000000 2.0927534 * 1.0701174 * 3 H 1.0701174 * 2.0927534 * 0.0000000 2.4384573 * 4 H 2.0927534 * 1.0701174 * 2.4384573 * 0.0000000 5 H 1.0701174 * 2.0927534 * 1.8286666 * 3.0479658 6 H 2.0927534 * 1.0701174 * 3.0479658 1.8286666 * H H 1 C 1.0701174 * 2.0927534 * 2 C 2.0927534 * 1.0701174 * 3 H 1.8286666 * 3.0479658 4 H 3.0479658 1.8286666 * 5 H 0.0000000 2.4384573 * 6 H 2.4384573 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 111345 23 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.05 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.05 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 91.92%, TOTAL = 100.58% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.038115077 -78.038115077 0.005517119 0.008148556 2 1 0 -78.038553141 -0.000438064 0.002033967 0.001624324 3 2 0 -78.038581742 -0.000028601 0.000303097 0.000389601 4 3 0 -78.038582516 -0.000000774 0.000055608 0.000063339 5 4 0 -78.038582543 -0.000000027 0.000014459 0.000009843 6 5 0 -78.038582544 -0.000000001 0.000002917 0.000001997 ----------------- 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 ENERGY IS -78.0385825442 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.05 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 127.88%, TOTAL = 101.43% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.42% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS. USING 1056428 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.09 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.09 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 104.54%, TOTAL = 100.71% NSERCH= 6 ENERGY= -78.0385825 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0189469 0.0000000 0.0000000 2 C 6.0 -0.0189469 0.0000000 0.0000000 3 H 1.0 -0.0032835 0.0033536 0.0000000 4 H 1.0 0.0032835 0.0033536 0.0000000 5 H 1.0 -0.0032835 -0.0033536 0.0000000 6 H 1.0 0.0032835 -0.0033536 0.0000000 MAXIMUM GRADIENT = 0.0189469 RMS GRADIENT = 0.0066919 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0024109148 PREDICTED ENERGY CHANGE WAS -0.0020064070 RATIO= 1.202 GDIIS STEP HAS LENGTH = 0.038289 RADIUS OF STEP TAKEN= 0.03829 CURRENT TRUST RADIUS= 0.50000 CPU TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.68% 1NSERCH= 7 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.6566259454 0.0000000000 0.0000000000 H 1.0 -1.2282227555 0.9143515958 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.6566259454 0.0000000000 0.0000000000 C 6.0 -0.6566259454 0.0000000000 0.0000000000 H 1.0 1.2282227555 -0.9143515958 0.0000000000 H 1.0 -1.2282227555 -0.9143515958 0.0000000000 H 1.0 1.2282227555 0.9143515958 0.0000000000 H 1.0 -1.2282227555 0.9143515958 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.3132519 * 1.0783143 * 2.0949209 * 2 C 1.3132519 * 0.0000000 2.0949209 * 1.0783143 * 3 H 1.0783143 * 2.0949209 * 0.0000000 2.4564455 * 4 H 2.0949209 * 1.0783143 * 2.4564455 * 0.0000000 5 H 1.0783143 * 2.0949209 * 1.8287032 * 3.0623977 6 H 2.0949209 * 1.0783143 * 3.0623977 1.8287032 * H H 1 C 1.0783143 * 2.0949209 * 2 C 2.0949209 * 1.0783143 * 3 H 1.8287032 * 3.0623977 4 H 3.0623977 1.8287032 * 5 H 0.0000000 2.4564455 * 6 H 2.4564455 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.51% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 111271 23 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.05 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 114.29%, TOTAL = 100.94% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.038666107 -78.038666107 0.003306869 0.002932189 2 1 0 -78.038795316 -0.000129209 0.001877826 0.000997235 3 2 0 -78.038805658 -0.000010342 0.000248503 0.000238812 4 3 0 -78.038805856 -0.000000198 0.000058718 0.000056309 5 4 0 -78.038805874 -0.000000018 0.000011956 0.000009156 6 5 0 -78.038805875 0.000000000 0.000002603 0.000001081 ----------------- 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 ENERGY IS -78.0388058746 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.03 , TOTAL = 1.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 82.53%, TOTAL = 100.43% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.02 , TOTAL = 1.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 131.31%, TOTAL = 100.69% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS. USING 1056428 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.08 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.10 , TOTAL = 1.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 81.84%, TOTAL = 99.48% NSERCH= 7 ENERGY= -78.0388059 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0065141 0.0000000 0.0000000 2 C 6.0 0.0065141 0.0000000 0.0000000 3 H 1.0 0.0013434 -0.0007020 0.0000000 4 H 1.0 -0.0013434 -0.0007020 0.0000000 5 H 1.0 0.0013434 0.0007020 0.0000000 6 H 1.0 -0.0013434 0.0007020 0.0000000 MAXIMUM GRADIENT = 0.0065141 RMS GRADIENT = 0.0022859 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0002233304 PREDICTED ENERGY CHANGE WAS -0.0003369281 RATIO= 0.663 GDIIS STEP HAS LENGTH = 0.015122 RADIUS OF STEP TAKEN= 0.01512 CURRENT TRUST RADIUS= 0.50000 CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.45% 1NSERCH= 8 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.6582677375 0.0000000000 0.0000000000 H 1.0 -1.2245279157 0.9153559588 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.6582677375 0.0000000000 0.0000000000 C 6.0 -0.6582677375 0.0000000000 0.0000000000 H 1.0 1.2245279157 -0.9153559588 0.0000000000 H 1.0 -1.2245279157 -0.9153559588 0.0000000000 H 1.0 1.2245279157 0.9153559588 0.0000000000 H 1.0 -1.2245279157 0.9153559588 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.3165355 * 1.0763490 * 2.0935128 * 2 C 1.3165355 * 0.0000000 2.0935128 * 1.0763490 * 3 H 1.0763490 * 2.0935128 * 0.0000000 2.4490558 * 4 H 2.0935128 * 1.0763490 * 2.4490558 * 0.0000000 5 H 1.0763490 * 2.0935128 * 1.8307119 * 3.0576757 6 H 2.0935128 * 1.0763490 * 3.0576757 1.8307119 * H H 1 C 1.0763490 * 2.0935128 * 2 C 2.0935128 * 1.0763490 * 3 H 1.8307119 * 3.0576757 4 H 3.0576757 1.8307119 * 5 H 0.0000000 2.4490558 * 6 H 2.4490558 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.28% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 111300 23 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.05 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 1.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 114.05%, TOTAL = 99.68% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.038831112 -78.038831112 0.000839473 0.000770899 2 1 0 -78.038840644 -0.000009531 0.000512881 0.000259944 3 2 0 -78.038841421 -0.000000777 0.000062238 0.000060045 4 3 0 -78.038841434 -0.000000013 0.000016629 0.000014708 5 4 0 -78.038841435 -0.000000001 0.000002962 0.000002049 6 5 0 -78.038841435 0.000000000 0.000000629 0.000000228 ----------------- 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 ENERGY IS -78.0388414349 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.03 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 1.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 99.89%, TOTAL = 99.69% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.02 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 124.02%, TOTAL = 99.88% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS. USING 1056428 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.08 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.08 , TOTAL = 1.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 103.37%, TOTAL = 100.04% NSERCH= 8 ENERGY= -78.0388414 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0001566 0.0000000 0.0000000 2 C 6.0 -0.0001566 0.0000000 0.0000000 3 H 1.0 -0.0000239 0.0000352 0.0000000 4 H 1.0 0.0000239 0.0000352 0.0000000 5 H 1.0 -0.0000239 -0.0000352 0.0000000 6 H 1.0 0.0000239 -0.0000352 0.0000000 MAXIMUM GRADIENT = 0.0001566 RMS GRADIENT = 0.0000559 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000355603 PREDICTED ENERGY CHANGE WAS -0.0000359274 RATIO= 0.990 GDIIS STEP HAS LENGTH = 0.000061 RADIUS OF STEP TAKEN= 0.00006 CURRENT TRUST RADIUS= 0.50000 CPU TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.02% 1NSERCH= 9 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.6582525518 0.0000000000 0.0000000000 H 1.0 -1.2245331867 0.9153669464 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.6582525518 0.0000000000 0.0000000000 C 6.0 -0.6582525518 0.0000000000 0.0000000000 H 1.0 1.2245331867 -0.9153669464 0.0000000000 H 1.0 -1.2245331867 -0.9153669464 0.0000000000 H 1.0 1.2245331867 0.9153669464 0.0000000000 H 1.0 -1.2245331867 0.9153669464 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.3165051 * 1.0763691 * 2.0935087 * 2 C 1.3165051 * 0.0000000 2.0935087 * 1.0763691 * 3 H 1.0763691 * 2.0935087 * 0.0000000 2.4490664 * 4 H 2.0935087 * 1.0763691 * 2.4490664 * 0.0000000 5 H 1.0763691 * 2.0935087 * 1.8307339 * 3.0576973 6 H 2.0935087 * 1.0763691 * 3.0576973 1.8307339 * H H 1 C 1.0763691 * 2.0935087 * 2 C 2.0935087 * 1.0763691 * 3 H 1.8307339 * 3.0576973 4 H 3.0576973 1.8307339 * 5 H 0.0000000 2.4490664 * 6 H 2.4490664 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.89% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 111300 23 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.03 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 78.05%, TOTAL = 99.37% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.038841445 -78.038841445 0.000008232 0.000006517 2 1 0 -78.038841445 -0.000000001 0.000003836 0.000002139 3 2 0 -78.038841445 0.000000000 0.000000602 0.000000571 ----------------- 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 ENERGY IS -78.0388414454 AFTER 3 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.02 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 96.41%, TOTAL = 99.34% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.02 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 132.79%, TOTAL = 99.58% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS. USING 1056428 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.08 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.08 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 103.54%, TOTAL = 99.74% NSERCH= 9 ENERGY= -78.0388414 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000994 0.0000000 0.0000000 2 C 6.0 -0.0000994 0.0000000 0.0000000 3 H 1.0 -0.0000156 0.0000232 0.0000000 4 H 1.0 0.0000156 0.0000232 0.0000000 5 H 1.0 -0.0000156 -0.0000232 0.0000000 6 H 1.0 0.0000156 -0.0000232 0.0000000 MAXIMUM GRADIENT = 0.0000994 RMS GRADIENT = 0.0000356 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000000105 PREDICTED ENERGY CHANGE WAS -0.0000000105 RATIO= 1.003 GDIIS STEP HAS LENGTH = 0.000113 RADIUS OF STEP TAKEN= 0.00011 CURRENT TRUST RADIUS= 0.50000 CPU TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.73% 1NSERCH= 10 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.6582250021 0.0000000000 0.0000000000 H 1.0 -1.2245429550 0.9153875876 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.6582250021 0.0000000000 0.0000000000 C 6.0 -0.6582250021 0.0000000000 0.0000000000 H 1.0 1.2245429550 -0.9153875876 0.0000000000 H 1.0 -1.2245429550 -0.9153875876 0.0000000000 H 1.0 1.2245429550 0.9153875876 0.0000000000 H 1.0 -1.2245429550 0.9153875876 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.3164500 * 1.0764063 * 2.0935018 * 2 C 1.3164500 * 0.0000000 2.0935018 * 1.0764063 * 3 H 1.0764063 * 2.0935018 * 0.0000000 2.4490859 * 4 H 2.0935018 * 1.0764063 * 2.4490859 * 0.0000000 5 H 1.0764063 * 2.0935018 * 1.8307752 * 3.0577376 6 H 2.0935018 * 1.0764063 * 3.0577376 1.8307752 * H H 1 C 1.0764063 * 2.0935018 * 2 C 2.0935018 * 1.0764063 * 3 H 1.8307752 * 3.0577376 4 H 3.0577376 1.8307752 * 5 H 0.0000000 2.4490859 * 6 H 2.4490859 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.61% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 111301 23 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.05 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 116.92%, TOTAL = 99.99% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.038841451 -78.038841451 0.000015046 0.000011897 2 1 0 -78.038841453 -0.000000002 0.000006952 0.000003855 3 2 0 -78.038841453 0.000000000 0.000001078 0.000001009 ----------------- 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 ENERGY IS -78.0388414528 AFTER 3 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.02 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 95.65%, TOTAL = 99.95% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.02 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 131.89%, TOTAL = 100.15% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80908 WORDS. USING 1056428 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.06 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.08 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 82.06%, TOTAL = 99.44% NSERCH= 10 ENERGY= -78.0388415 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000048 0.0000000 0.0000000 2 C 6.0 0.0000048 0.0000000 0.0000000 3 H 1.0 -0.0000002 0.0000009 0.0000000 4 H 1.0 0.0000002 0.0000009 0.0000000 5 H 1.0 -0.0000002 -0.0000009 0.0000000 6 H 1.0 0.0000002 -0.0000009 0.0000000 MAXIMUM GRADIENT = 0.0000048 RMS GRADIENT = 0.0000016 1 ***** EQUILIBRIUM GEOMETRY LOCATED ***** ethene COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.6582250021 0.0000000000 0.0000000000 H 1.0 -1.2245429550 0.9153875876 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.6582250021 0.0000000000 0.0000000000 C 6.0 -0.6582250021 0.0000000000 0.0000000000 H 1.0 1.2245429550 -0.9153875876 0.0000000000 H 1.0 -1.2245429550 -0.9153875876 0.0000000000 H 1.0 1.2245429550 0.9153875876 0.0000000000 H 1.0 -1.2245429550 0.9153875876 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.3164500 * 1.0764063 * 2.0935018 * 2 C 1.3164500 * 0.0000000 2.0935018 * 1.0764063 * 3 H 1.0764063 * 2.0935018 * 0.0000000 2.4490859 * 4 H 2.0935018 * 1.0764063 * 2.4490859 * 0.0000000 5 H 1.0764063 * 2.0935018 * 1.8307752 * 3.0577376 6 H 2.0935018 * 1.0764063 * 3.0577376 1.8307752 * H H 1 C 1.0764063 * 2.0935018 * 2 C 2.0935018 * 1.0764063 * 3 H 1.8307752 * 3.0577376 4 H 3.0577376 1.8307752 * 5 H 0.0000000 2.4490859 * 6 H 2.4490859 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 33.6926493139 ELECTRONIC ENERGY = -111.7314907667 TOTAL ENERGY = -78.0388414528 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.2245 -11.2227 -1.0333 -0.7886 -0.6399 AG B3U AG B3U B2U 1 C 1 S 0.703748 0.704266 -0.158461 -0.119976 0.000000 2 C 1 S 0.019157 0.019611 0.299918 0.234177 0.000000 3 C 1 X 0.000179 -0.000083 -0.112329 0.164672 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.316597 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 1 S -0.005247 -0.011148 0.221943 0.228377 0.000000 7 C 1 X -0.000663 0.001851 -0.009213 0.057647 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.120642 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 1 XX -0.001219 -0.000773 0.014349 -0.004602 0.000000 11 C 1 YY -0.001572 -0.000923 -0.004670 0.013371 0.000000 12 C 1 ZZ -0.001856 -0.001756 -0.012860 -0.010511 0.000000 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.007321 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 2 S 0.703748 -0.704266 -0.158461 0.119976 0.000000 17 C 2 S 0.019157 -0.019611 0.299918 -0.234177 0.000000 18 C 2 X -0.000179 -0.000083 0.112329 0.164672 0.000000 19 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.316597 20 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 2 S -0.005247 0.011148 0.221943 -0.228377 0.000000 22 C 2 X 0.000663 0.001851 0.009213 0.057647 0.000000 23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.120642 24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 2 XX -0.001219 0.000773 0.014349 0.004602 0.000000 26 C 2 YY -0.001572 0.000923 -0.004670 -0.013371 0.000000 27 C 2 ZZ -0.001856 0.001756 -0.012860 0.010511 0.000000 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 -0.007321 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 3 S -0.000174 -0.000188 0.085525 0.149819 -0.159266 32 H 3 S 0.001428 0.001381 0.020572 0.075950 -0.115849 33 H 3 X -0.000030 0.000135 -0.005872 -0.004661 0.006552 34 H 3 Y -0.000102 -0.000251 0.007493 0.010391 -0.006303 35 H 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 4 S -0.000174 0.000188 0.085525 -0.149819 -0.159266 37 H 4 S 0.001428 -0.001381 0.020572 -0.075950 -0.115849 38 H 4 X 0.000030 0.000135 0.005872 -0.004661 -0.006552 39 H 4 Y -0.000102 0.000251 0.007493 -0.010391 -0.006303 40 H 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 5 S -0.000174 -0.000188 0.085525 0.149819 0.159266 42 H 5 S 0.001428 0.001381 0.020572 0.075950 0.115849 43 H 5 X -0.000030 0.000135 -0.005872 -0.004661 -0.006552 44 H 5 Y 0.000102 0.000251 -0.007493 -0.010391 -0.006303 45 H 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 6 S -0.000174 0.000188 0.085525 -0.149819 0.159266 47 H 6 S 0.001428 -0.001381 0.020572 -0.075950 0.115849 48 H 6 X 0.000030 0.000135 0.005872 -0.004661 0.006552 49 H 6 Y 0.000102 -0.000251 -0.007493 0.010391 -0.006303 50 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 -0.5851 -0.5003 -0.3745 0.1828 0.2664 AG B1G B1U B2G AG 1 C 1 S 0.012013 0.000000 0.000000 0.000000 -0.077473 2 C 1 S -0.027258 0.000000 0.000000 0.000000 0.079197 3 C 1 X 0.406329 0.000000 0.000000 0.000000 0.144819 4 C 1 Y 0.000000 0.300053 0.000000 0.000000 0.000000 5 C 1 Z 0.000000 0.000000 0.374609 0.339840 0.000000 6 C 1 S 0.007701 0.000000 0.000000 0.000000 1.501850 7 C 1 X 0.146971 0.000000 0.000000 0.000000 0.651375 8 C 1 Y 0.000000 0.181282 0.000000 0.000000 0.000000 9 C 1 Z 0.000000 0.000000 0.301213 0.736565 0.000000 10 C 1 XX -0.013791 0.000000 0.000000 0.000000 0.004239 11 C 1 YY 0.023561 0.000000 0.000000 0.000000 -0.006899 12 C 1 ZZ -0.001174 0.000000 0.000000 0.000000 -0.004684 13 C 1 XY 0.000000 0.031716 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 -0.026684 0.022046 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 2 S 0.012013 0.000000 0.000000 0.000000 -0.077473 17 C 2 S -0.027258 0.000000 0.000000 0.000000 0.079197 18 C 2 X -0.406329 0.000000 0.000000 0.000000 -0.144819 19 C 2 Y 0.000000 -0.300053 0.000000 0.000000 0.000000 20 C 2 Z 0.000000 0.000000 0.374609 -0.339840 0.000000 21 C 2 S 0.007701 0.000000 0.000000 0.000000 1.501850 22 C 2 X -0.146971 0.000000 0.000000 0.000000 -0.651375 23 C 2 Y 0.000000 -0.181282 0.000000 0.000000 0.000000 24 C 2 Z 0.000000 0.000000 0.301213 -0.736565 0.000000 25 C 2 XX -0.013791 0.000000 0.000000 0.000000 0.004239 26 C 2 YY 0.023561 0.000000 0.000000 0.000000 -0.006899 27 C 2 ZZ -0.001174 0.000000 0.000000 0.000000 -0.004684 28 C 2 XY 0.000000 0.031716 0.000000 0.000000 0.000000 29 C 2 XZ 0.000000 0.000000 0.026684 0.022046 0.000000 30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 3 S 0.126171 -0.191627 0.000000 0.000000 -0.012747 32 H 3 S 0.105844 -0.167128 0.000000 0.000000 -1.042259 33 H 3 X 0.002108 0.005092 0.000000 0.000000 0.006679 34 H 3 Y 0.006785 -0.005637 0.000000 0.000000 -0.000086 35 H 3 Z 0.000000 0.000000 0.008412 0.014036 0.000000 36 H 4 S 0.126171 0.191627 0.000000 0.000000 -0.012747 37 H 4 S 0.105844 0.167128 0.000000 0.000000 -1.042259 38 H 4 X -0.002108 0.005092 0.000000 0.000000 -0.006679 39 H 4 Y 0.006785 0.005637 0.000000 0.000000 -0.000086 40 H 4 Z 0.000000 0.000000 0.008412 -0.014036 0.000000 41 H 5 S 0.126171 0.191627 0.000000 0.000000 -0.012747 42 H 5 S 0.105844 0.167128 0.000000 0.000000 -1.042259 43 H 5 X 0.002108 -0.005092 0.000000 0.000000 0.006679 44 H 5 Y -0.006785 -0.005637 0.000000 0.000000 0.000086 45 H 5 Z 0.000000 0.000000 0.008412 0.014036 0.000000 46 H 6 S 0.126171 -0.191627 0.000000 0.000000 -0.012747 47 H 6 S 0.105844 -0.167128 0.000000 0.000000 -1.042259 48 H 6 X -0.002108 -0.005092 0.000000 0.000000 -0.006679 49 H 6 Y -0.006785 0.005637 0.000000 0.000000 0.000086 50 H 6 Z 0.000000 0.000000 0.008412 -0.014036 0.000000 11 12 13 14 15 0.2931 0.3112 0.3921 0.4957 0.6561 B2U B3U B1G B3U AG 1 C 1 S 0.000000 -0.107703 0.000000 -0.065567 0.024097 2 C 1 S 0.000000 0.099134 0.000000 0.000598 0.212258 3 C 1 X 0.000000 0.100998 0.000000 -0.127037 -0.534950 4 C 1 Y 0.252599 0.000000 0.247947 0.000000 0.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 1 S 0.000000 1.963700 0.000000 3.188323 0.180749 7 C 1 X 0.000000 0.159797 0.000000 -3.025175 1.018572 8 C 1 Y 0.803941 0.000000 1.951295 0.000000 0.000000 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 1 XX 0.000000 -0.003378 0.000000 0.005393 0.079727 11 C 1 YY 0.000000 0.002315 0.000000 0.024184 -0.006474 12 C 1 ZZ 0.000000 -0.011509 0.000000 -0.011888 0.001324 13 C 1 XY -0.021777 0.000000 0.024745 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 2 S 0.000000 0.107703 0.000000 0.065567 0.024097 17 C 2 S 0.000000 -0.099134 0.000000 -0.000598 0.212258 18 C 2 X 0.000000 0.100998 0.000000 -0.127037 0.534950 19 C 2 Y 0.252599 0.000000 -0.247947 0.000000 0.000000 20 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 2 S 0.000000 -1.963700 0.000000 -3.188323 0.180749 22 C 2 X 0.000000 0.159797 0.000000 -3.025175 -1.018572 23 C 2 Y 0.803941 0.000000 -1.951295 0.000000 0.000000 24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 2 XX 0.000000 0.003378 0.000000 -0.005393 0.079727 26 C 2 YY 0.000000 -0.002315 0.000000 -0.024184 -0.006474 27 C 2 ZZ 0.000000 0.011509 0.000000 0.011888 0.001324 28 C 2 XY 0.021777 0.000000 0.024745 0.000000 0.000000 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 3 S 0.040384 -0.014617 -0.039200 0.080722 -0.094990 32 H 3 S 1.100567 -1.087767 1.666937 0.584452 -0.061551 33 H 3 X 0.003330 0.000439 -0.008713 -0.006039 0.031358 34 H 3 Y 0.003178 -0.001525 0.006845 -0.006240 -0.008729 35 H 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 4 S 0.040384 0.014617 0.039200 -0.080722 -0.094990 37 H 4 S 1.100567 1.087767 -1.666937 -0.584452 -0.061551 38 H 4 X -0.003330 0.000439 -0.008713 -0.006039 -0.031358 39 H 4 Y 0.003178 0.001525 -0.006845 0.006240 -0.008729 40 H 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 5 S -0.040384 -0.014617 0.039200 0.080722 -0.094990 42 H 5 S -1.100567 -1.087767 -1.666937 0.584452 -0.061551 43 H 5 X -0.003330 0.000439 0.008713 -0.006039 0.031358 44 H 5 Y 0.003178 0.001525 0.006845 0.006240 0.008729 45 H 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 6 S -0.040384 0.014617 -0.039200 -0.080722 -0.094990 47 H 6 S -1.100567 1.087767 1.666937 -0.584452 -0.061551 48 H 6 X 0.003330 0.000439 0.008713 -0.006039 -0.031358 49 H 6 Y 0.003178 -0.001525 -0.006845 -0.006240 0.008729 50 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 16 17 18 0.7641 0.7725 0.8511 B2U B1U AG 1 C 1 S 0.000000 0.000000 -0.041741 2 C 1 S 0.000000 0.000000 -0.769043 3 C 1 X 0.000000 0.000000 0.002752 4 C 1 Y -0.394504 0.000000 0.000000 5 C 1 Z 0.000000 0.735142 0.000000 6 C 1 S 0.000000 0.000000 1.505023 7 C 1 X 0.000000 0.000000 0.360520 8 C 1 Y 0.770561 0.000000 0.000000 9 C 1 Z 0.000000 -0.641132 0.000000 10 C 1 XX 0.000000 0.000000 -0.095510 11 C 1 YY 0.000000 0.000000 -0.173073 12 C 1 ZZ 0.000000 0.000000 0.042738 13 C 1 XY -0.083016 0.000000 0.000000 14 C 1 XZ 0.000000 -0.069938 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 16 C 2 S 0.000000 0.000000 -0.041741 17 C 2 S 0.000000 0.000000 -0.769043 18 C 2 X 0.000000 0.000000 -0.002752 19 C 2 Y -0.394504 0.000000 0.000000 20 C 2 Z 0.000000 0.735142 0.000000 21 C 2 S 0.000000 0.000000 1.505023 22 C 2 X 0.000000 0.000000 -0.360520 23 C 2 Y 0.770561 0.000000 0.000000 24 C 2 Z 0.000000 -0.641132 0.000000 25 C 2 XX 0.000000 0.000000 -0.095510 26 C 2 YY 0.000000 0.000000 -0.173073 27 C 2 ZZ 0.000000 0.000000 0.042738 28 C 2 XY 0.083016 0.000000 0.000000 29 C 2 XZ 0.000000 0.069938 0.000000 30 C 2 YZ 0.000000 0.000000 0.000000 31 H 3 S 0.385751 0.000000 -0.383023 32 H 3 S 0.074761 0.000000 -0.237745 33 H 3 X 0.020271 0.000000 -0.005159 34 H 3 Y 0.023929 0.000000 0.021516 35 H 3 Z 0.000000 0.006087 0.000000 36 H 4 S 0.385751 0.000000 -0.383023 37 H 4 S 0.074761 0.000000 -0.237745 38 H 4 X -0.020271 0.000000 0.005159 39 H 4 Y 0.023929 0.000000 0.021516 40 H 4 Z 0.000000 0.006087 0.000000 41 H 5 S -0.385751 0.000000 -0.383023 42 H 5 S -0.074761 0.000000 -0.237745 43 H 5 X -0.020271 0.000000 -0.005159 44 H 5 Y 0.023929 0.000000 -0.021516 45 H 5 Z 0.000000 0.006087 0.000000 46 H 6 S -0.385751 0.000000 -0.383023 47 H 6 S -0.074761 0.000000 -0.237745 48 H 6 X 0.020271 0.000000 0.005159 49 H 6 Y 0.023929 0.000000 -0.021516 50 H 6 Z 0.000000 0.006087 0.000000 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -170.7250926484 TWO ELECTRON ENERGY = 58.9936018817 NUCLEAR REPULSION ENERGY = 33.6926493139 ------------------ TOTAL ENERGY = -78.0388414528 ELECTRON-ELECTRON POTENTIAL ENERGY = 58.9936018817 NUCLEUS-ELECTRON POTENTIAL ENERGY = -248.7103556615 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 33.6926493139 ------------------ TOTAL POTENTIAL ENERGY = -156.0241044659 TOTAL KINETIC ENERGY = 77.9852630131 VIRIAL RATIO (V/T) = 2.0006870329 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -52.7379011808 BARE H ENERGY= -170.7250926484 ELECTRONIC ENERGY = -111.7314969146 KINETIC ENERGY= 77.9852630131 N-N REPULSION= 33.6926493139 TOTAL ENERGY= -78.0388476007 SIGMA PART(1+2)= -104.4968591046 (K,V1,2)= 76.0331077940 -233.0379542029 52.5079873043 PI PART(1+2)= -7.2346378100 (K,V1,2)= 1.9521552191 -15.6724014586 6.4856084295 SIGMA SKELETON, ERROR= -70.8042097907 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.999554 0.999739 0.863528 0.613189 0.587376 2 0.999554 0.999739 0.863528 0.613189 0.587376 3 0.000223 0.000131 0.068236 0.193406 0.206312 4 0.000223 0.000131 0.068236 0.193406 0.206312 5 0.000223 0.000131 0.068236 0.193406 0.206312 6 0.000223 0.000131 0.068236 0.193406 0.206312 6 7 8 2.000000 2.000000 2.000000 1 0.725768 0.469875 0.995336 2 0.725768 0.469875 0.995336 3 0.137116 0.265062 0.002332 4 0.137116 0.265062 0.002332 5 0.137116 0.265062 0.002332 6 0.137116 0.265062 0.002332 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99659 1.98129 2 C 1 S 0.66739 0.35150 3 C 1 X 0.76063 0.66321 4 C 1 Y 0.70421 0.60845 5 C 1 Z 0.50735 0.46833 6 C 1 S 0.55583 0.32809 7 C 1 X 0.21349 0.36472 8 C 1 Y 0.33657 0.46064 9 C 1 Z 0.47963 0.50314 10 C 1 XX 0.01773 0.18300 11 C 1 YY 0.01018 0.16210 12 C 1 ZZ -0.02006 0.10120 13 C 1 XY 0.01648 0.03376 14 C 1 XZ 0.00835 0.01306 15 C 1 YZ 0.00000 0.00000 16 C 2 S 1.99659 1.98129 17 C 2 S 0.66739 0.35150 18 C 2 X 0.76063 0.66321 19 C 2 Y 0.70421 0.60845 20 C 2 Z 0.50735 0.46833 21 C 2 S 0.55583 0.32809 22 C 2 X 0.21349 0.36472 23 C 2 Y 0.33657 0.46064 24 C 2 Z 0.47963 0.50314 25 C 2 XX 0.01773 0.18300 26 C 2 YY 0.01018 0.16210 27 C 2 ZZ -0.02006 0.10120 28 C 2 XY 0.01648 0.03376 29 C 2 XZ 0.00835 0.01306 30 C 2 YZ 0.00000 0.00000 31 H 3 S 0.53513 0.49265 32 H 3 S 0.32398 0.36167 33 H 3 X 0.00383 0.00933 34 H 3 Y 0.00755 0.01738 35 H 3 Z 0.00233 0.00773 36 H 4 S 0.53513 0.49265 37 H 4 S 0.32398 0.36167 38 H 4 X 0.00383 0.00933 39 H 4 Y 0.00755 0.01738 40 H 4 Z 0.00233 0.00773 41 H 5 S 0.53513 0.49265 42 H 5 S 0.32398 0.36167 43 H 5 X 0.00383 0.00933 44 H 5 Y 0.00755 0.01738 45 H 5 Z 0.00233 0.00773 46 H 6 S 0.53513 0.49265 47 H 6 S 0.32398 0.36167 48 H 6 X 0.00383 0.00933 49 H 6 Y 0.00755 0.01738 50 H 6 Z 0.00233 0.00773 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.8707941 2 0.6448725 4.8707941 3 0.4100019 -0.0406521 0.5366725 4 -0.0406521 0.4100019 -0.0047323 0.5366725 5 0.4100019 -0.0406521 -0.0318079 0.0033349 0.5366725 6 -0.0406521 0.4100019 0.0033349 -0.0318079 -0.0047323 6 6 0.5366725 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.254366 -0.254366 6.222494 -0.222494 2 C 6.254366 -0.254366 6.222494 -0.222494 3 H 0.872817 0.127183 0.888753 0.111247 4 H 0.872817 0.127183 0.888753 0.111247 5 H 0.872817 0.127183 0.888753 0.111247 6 H 0.872817 0.127183 0.888753 0.111247 ------------------------------- 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 1.316 1.969 1 3 1.076 0.975 1 5 1.076 0.975 2 4 1.076 0.975 2 6 1.076 0.975 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.893 3.893 0.000 2 C 3.893 3.893 0.000 3 H 0.958 0.958 0.000 4 H 0.958 0.958 0.000 5 H 0.958 0.958 0.000 6 H 0.958 0.958 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.02 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 229.92%, TOTAL = 99.90% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.88% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.0388414528 -4.756570055E-06 0.000000000E+00 0.000000000E+00 4.756570055E-06 0.000000000E+00 0.000000000E+00-1.794098796E-07 9.449353728E-07 0.000000000E+00 1.794098796E-07 9.449353728E-07 0.000000000E+00-1.794098796E-07-9.449353728E-07 0.000000000E+00 1.794098796E-07-9.449353728E-07 0.000000000E+00 4.515083418E-15 0.000000000E+00-3.692858540E-33 ......END OF GEOMETRY SEARCH...... CPU TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.86% I/O STATISTICS: DATA READ TOTAL = 55.773 MB, DATA WRITTEN TOTAL = 14.387 MB 1065726 WORDS OF DYNAMIC MEMORY USED EXECUTION OF FIREFLY TERMINATED NORMALLY 21:09:21 LT 7-JUL-2012