----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:29:37 EDT 2013 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sdb1 709627400 192665100 480333700 29% /mnt/disk2 GAMESS temporary binary files will be written to /mnt/disk2/nikita/scr GAMESS supplementary output files will be written to /mnt/disk2/nikita/scr Copying input file exam34.inp to your run's scratch directory... cp tests/standard/exam34.inp /mnt/disk2/nikita/scr/exam34.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam34 -ddi 1 1 PaulDirac -scr /mnt/disk2/nikita/scr Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /mnt/disk2/nikita/gamess/gamess.00.x exam34 ****************************************************** * GAMESS VERSION = 1 MAY 2013 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT INTEL VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, WEI LI, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI NANJING UNIVERSITY: SHUHUA LI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Thu Jun 20 13:29:37 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM34. INPUT CARD>! CIS treatment of excited states of formaldehyde. INPUT CARD>! INPUT CARD>! EXCITED STATE 1's E=-113.7017742428, RMS=0.0290048 INPUT CARD>! The S0->S1 transition dipole is (0,0,0.006029), INPUT CARD>! and the S0 -> S1 transition energy is 4.56 eV. INPUT CARD>! INPUT CARD>! geometry optimization would lead in 18 steps to INPUT CARD>! -113.7053624528, at r(CO)=1.2553, r(CH)=1.0854, INPUT CARD>! a(HCO)= 117.74, with C's pyramidalization= 24.88. INPUT CARD>! This reproduces the fourth line of Table III in INPUT CARD>! Foresman et al. J.Phys.Chem. 96, 135-149(1992), INPUT CARD>! using no frozen core orbitals in order to do so. INPUT CARD>! Since it is well known that the geometry of this INPUT CARD>! state lies within Cs symmetry, the initial guess INPUT CARD>! geometry below is very slightly bent into Cs. INPUT CARD>! INPUT CARD> $contrl scftyp=rhf cityp=cis runtyp=gradient nzvar=6 $end INPUT CARD> $system timlim=1 $end INPUT CARD> $basis gbasis=n31 ngauss=6 ndfunc=1 npfunc=0 diffsp=.t. $end INPUT CARD> $guess guess=huckel $end INPUT CARD> $cis hamtyp=saps mult=1 nacore=0 nstate=1 iroot=1 $end INPUT CARD> $zmat izmat(1)=1,1,2, 1,2,3, 1,2,4, INPUT CARD> 2,1,2,3, 2,1,2,4, 4,1,2,4,3 $end INPUT CARD> $data INPUT CARD>Formaldehyde CIS/6-31+G(d) 1(n->pi*) state optimization INPUT CARD>Cs INPUT CARD> INPUT CARD>O 8.0 .01 -.8669736159 .0 INPUT CARD>C 6.0 .0 .3455497481 .0 INPUT CARD>H 1.0 -0.01 .9295804473 .9376713430 INPUT CARD> $end 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPN31 NDFUNC= 1 NFFUNC= 0 DIFFSP= T NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- Formaldehyde CIS/6-31+G(d) 1(n->pi*) state optimization THE POINT GROUP OF THE MOLECULE IS CS THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 0.0188972599 -1.6383425726 0.0000000000 C 6.0 0.0000000000 0.6529943390 0.0000000000 H 1.0 -0.0188972599 1.7566523289 -1.7719419048 H 1.0 -0.0188972599 1.7566523289 1.7719419048 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 H 4 H 1 O 0.0000000 1.2125646 * 2.0266312 * 2.0266312 * 2 C 1.2125646 * 0.0000000 1.1047259 * 1.1047259 * 3 H 2.0266312 * 1.1047259 * 0.0000000 1.8753427 * 4 H 2.0266312 * 1.1047259 * 1.8753427 * 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) O 1 S 1 5484.6716600 0.001831074430 1 S 2 825.2349460 0.013950172200 1 S 3 188.0469580 0.068445078098 1 S 4 52.9645000 0.232714335992 1 S 5 16.8975704 0.470192897984 1 S 6 5.7996353 0.358520852987 2 L 7 15.5396162 -0.110777549525 0.070874268231 2 L 8 3.5999336 -0.148026262701 0.339752839147 2 L 9 1.0137618 1.130767015354 0.727158577316 3 L 10 0.2700058 1.000000000000 1.000000000000 4 L 11 0.0845000 1.000000000000 1.000000000000 5 D 12 0.8000000 1.000000000000 C 6 S 13 3047.5248800 0.001834737132 6 S 14 457.3695180 0.014037322813 6 S 15 103.9486850 0.068842622264 6 S 16 29.2101553 0.232184443216 6 S 17 9.2866630 0.467941348435 6 S 18 3.1639270 0.362311985337 7 L 19 7.8682723 -0.119332419775 0.068999066591 7 L 20 1.8812885 -0.160854151696 0.316423960957 7 L 21 0.5442493 1.143456437840 0.744308290898 8 L 22 0.1687145 1.000000000000 1.000000000000 9 L 23 0.0438000 1.000000000000 1.000000000000 10 D 24 0.8000000 1.000000000000 H 13 S 25 18.7311370 0.033494604338 13 S 26 2.8253944 0.234726953484 13 S 27 0.6401217 0.813757326146 14 S 28 0.1612778 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 14 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 42 NUMBER OF ELECTRONS = 16 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 8 NUMBER OF OCCUPIED ORBITALS (BETA ) = 8 TOTAL NUMBER OF ATOMS = 4 THE NUCLEAR REPULSION ENERGY IS 31.1558679054 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=GRADIENT EXETYP=RUN MPLEVL= 0 CITYP =CIS CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 6 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 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= 1.00 MINUTES, OR 0.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 42 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= F ------------------------------ CI-SINGLES CONTROL INFORMATION ------------------------------ NACORE = 0 NBCORE = 0 NSTATE = 1 IROOT = 1 HAMTYP = SAPS SAP MULT = 1 DIAGZN = DAVID MXVEC = 10 NDAVIT = 50 DAVCVG = 5.00E-06 CISPRP = F NGSVEC = 10 MNMEDG = F MNMEOP = F CHFSLV = CONJG RDCISV = F DGAPRX = T NUMBER OF CORE -A- ORBITALS = 0 NUMBER OF CORE -B- ORBITALS = 0 NUMBER OF OCC. -A- ORBITALS = 8 NUMBER OF OCC. -B- ORBITALS = 8 NUMBER OF MOLECULAR ORBITALS = 42 NUMBER OF BASIS FUNCTIONS = 42 --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 1 2 2 1 2 3 3 1 2 4 4 2 1 2 3 5 2 1 2 4 6 4 1 2 4 3 THE DETERMINANT OF THE G MATRIX IS 10**( -3) -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.2914148 1.2125646 2 STRETCH 2 3 2.0876293 1.1047259 3 STRETCH 2 4 2.0876293 1.1047259 4 BEND 1 2 3 2.1278909 121.9191705 5 BEND 1 2 4 2.1278909 121.9191705 6 PLA.BEND 1 2 4 3 0.0088736 0.5084220 ------------------------------------------ THE POINT GROUP IS CS , NAXIS= 0, ORDER= 2 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A' = 30 A'' = 12 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% -------------------------------- SINGLE POINT ENERGY AND GRADIENT -------------------------------- ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 16.67% ------------- 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 16480 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 8 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 3=A' 4=A' 5=A'' 6=A' 7=A' 8=A'' 9=A' 10=A'' 11=A' 12=A' 13=A' 14=A' 15=A' 16=A' 17=A' 18=A' ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 28.57% ---------------------- 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 90501 WORDS OF MEMORY. II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 5135 II,JST,KST,LST = 8 1 1 1 NREC = 2 INTLOC = 2475 II,JST,KST,LST = 9 1 1 1 NREC = 3 INTLOC = 7263 II,JST,KST,LST = 10 1 1 1 NREC = 5 INTLOC = 6647 II,JST,KST,LST = 11 1 1 1 NREC = 9 INTLOC =12027 II,JST,KST,LST = 12 1 1 1 NREC = 9 INTLOC =12027 II,JST,KST,LST = 13 1 1 1 NREC = 9 INTLOC =12027 II,JST,KST,LST = 14 1 1 1 NREC = 11 INTLOC =13041 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 198991 14 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 61.54% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 31.1558679054 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-06 SOSCF WILL OPTIMIZE 272 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 44024 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -113.5026453998 -113.5026453998 0.274066524 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -113.8376714758 -0.3350260761 0.131112063 0.055776771 3 2 0 -113.8567001894 -0.0190287135 0.048380880 0.043755943 4 3 0 -113.8690754541 -0.0123752647 0.012856523 0.005176430 5 4 0 -113.8694335802 -0.0003581261 0.004570910 0.002064653 6 5 0 -113.8694967975 -0.0000632173 0.002706118 0.000897401 7 6 0 -113.8695072838 -0.0000104863 0.000809443 0.000220921 8 7 0 -113.8695083299 -0.0000010461 0.000189781 0.000070716 9 8 0 -113.8695084183 -0.0000000884 0.000028522 0.000012291 10 9 0 -113.8695084211 -0.0000000028 0.000007989 0.000002438 11 10 0 -113.8695084213 -0.0000000002 0.000001528 0.000000547 12 11 0 -113.8695084213 0.0000000000 0.000000548 0.000000130 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -113.8695084213 AFTER 12 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.5966 -11.3517 -1.4081 -0.8747 -0.6955 A' A' A' A' A'' 1 O 1 S 0.994639 -0.000323 -0.197355 0.087337 0.000000 2 O 1 S 0.020761 0.000474 0.441616 -0.201724 0.000000 3 O 1 X -0.000012 -0.000003 -0.001198 -0.001548 0.000000 4 O 1 Y 0.001594 0.000299 0.138520 0.146366 0.000000 5 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.339638 6 O 1 S 0.005275 -0.000823 0.383664 -0.270728 0.000000 7 O 1 X 0.000004 0.000000 -0.000395 -0.000640 0.000000 8 O 1 Y -0.000579 -0.000286 0.045669 0.059338 0.000000 9 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.191358 10 O 1 S -0.001664 0.006365 -0.022754 -0.026787 0.000000 11 O 1 X 0.000000 -0.000024 0.000027 0.000116 0.000000 12 O 1 Y 0.000092 0.002791 -0.001437 -0.009189 0.000000 13 O 1 Z 0.000000 0.000000 0.000000 0.000000 -0.003419 14 O 1 XX -0.004393 0.000321 -0.001153 -0.001000 0.000000 15 O 1 YY -0.003887 0.000166 0.018600 0.006894 0.000000 16 O 1 ZZ -0.004065 0.000113 -0.001859 -0.004680 0.000000 17 O 1 XY -0.000005 0.000000 -0.000191 -0.000120 0.000000 18 O 1 XZ 0.000000 0.000000 0.000000 0.000000 -0.000202 19 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.024639 20 C 2 S -0.000004 0.995859 -0.110756 -0.162780 0.000000 21 C 2 S 0.000443 0.027336 0.210471 0.336778 0.000000 22 C 2 X 0.000000 0.000010 0.001439 -0.002580 0.000000 23 C 2 Y -0.000011 -0.000824 -0.177101 0.183748 0.000000 24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.413688 25 C 2 S 0.000447 -0.012836 0.082706 0.346379 0.000000 26 C 2 X -0.000001 -0.000005 -0.000134 -0.000911 0.000000 27 C 2 Y 0.000091 0.001022 0.012262 0.065811 0.000000 28 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.162852 29 C 2 S 0.000571 -0.001813 0.015251 -0.000015 0.000000 30 C 2 X 0.000002 -0.000001 0.000054 -0.000033 0.000000 31 C 2 Y -0.000330 0.000589 -0.009646 0.003106 0.000000 32 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.009287 33 C 2 XX -0.000062 -0.002274 -0.016843 -0.014367 0.000000 34 C 2 YY -0.000652 -0.001106 0.033900 0.001655 0.000000 35 C 2 ZZ -0.000105 -0.001669 -0.014769 0.027465 0.000000 36 C 2 XY 0.000005 -0.000014 -0.000506 -0.000299 0.000000 37 C 2 XZ 0.000000 0.000000 0.000000 0.000000 -0.000340 38 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.012197 39 H 3 S -0.000034 0.000025 0.027721 0.176149 -0.183639 40 H 3 S -0.000083 0.001275 -0.006479 0.068854 -0.111771 41 H 4 S -0.000034 0.000025 0.027721 0.176149 0.183639 42 H 4 S -0.000083 0.001275 -0.006479 0.068854 0.111771 6 7 8 9 10 -0.6521 -0.5363 -0.4453 0.0729 0.0773 A' A' A'' A' A' 1 O 1 S 0.068774 0.000014 0.000000 0.000069 0.002009 2 O 1 S -0.160542 -0.000100 0.000000 -0.000260 -0.021826 3 O 1 X -0.003737 0.496810 0.000000 -0.261132 -0.000033 4 O 1 Y 0.509420 0.003247 0.000000 -0.002452 0.041875 5 O 1 Z 0.000000 0.000000 0.553529 0.000000 0.000000 6 O 1 S -0.312767 0.000200 0.000000 -0.000005 -0.018671 7 O 1 X -0.001781 0.343889 0.000000 -0.197672 0.000343 8 O 1 Y 0.250629 0.002476 0.000000 -0.001750 -0.026463 9 O 1 Z 0.000000 0.000000 0.408595 0.000000 0.000000 10 O 1 S -0.059000 0.000125 0.000000 -0.001841 -1.130639 11 O 1 X -0.000145 0.026606 0.000000 -0.534509 0.005570 12 O 1 Y 0.012844 0.000150 0.000000 -0.005611 -0.445109 13 O 1 Z 0.000000 0.000000 0.076560 0.000000 0.000000 14 O 1 XX -0.008928 -0.000602 0.000000 0.000047 -0.003029 15 O 1 YY 0.027139 0.000567 0.000000 -0.000088 -0.014174 16 O 1 ZZ -0.011407 -0.000007 0.000000 -0.000027 -0.004094 17 O 1 XY -0.000269 0.042413 0.000000 -0.002838 0.000139 18 O 1 XZ 0.000000 0.000000 -0.000144 0.000000 0.000000 19 O 1 YZ 0.000000 0.000000 0.019084 0.000000 0.000000 20 C 2 S -0.020032 -0.000343 0.000000 -0.000288 0.044240 21 C 2 S 0.060921 0.000736 0.000000 0.000380 -0.119541 22 C 2 X 0.004253 0.325213 0.000000 0.192634 0.001014 23 C 2 Y -0.378431 0.003805 0.000000 0.002338 -0.096926 24 C 2 Z 0.000000 0.000000 -0.199815 0.000000 0.000000 25 C 2 S -0.005276 0.000909 0.000000 0.002618 0.047931 26 C 2 X 0.001493 0.181721 0.000000 0.234249 0.002386 27 C 2 Y -0.119929 0.001984 0.000000 0.002722 -0.335436 28 C 2 Z 0.000000 0.000000 -0.087064 0.000000 0.000000 29 C 2 S -0.008062 0.000041 0.000000 0.005597 1.933868 30 C 2 X 0.000029 0.022336 0.000000 1.101431 -0.007818 31 C 2 Y 0.000516 0.000215 0.000000 0.010681 0.351221 32 C 2 Z 0.000000 0.000000 -0.010329 0.000000 0.000000 33 C 2 XX -0.007296 0.000539 0.000000 -0.000396 0.001793 34 C 2 YY 0.021983 -0.000577 0.000000 0.000426 0.010887 35 C 2 ZZ -0.028717 0.000055 0.000000 -0.000013 -0.013561 36 C 2 XY -0.000233 -0.036564 0.000000 0.029607 -0.000066 37 C 2 XZ 0.000000 0.000000 0.000746 0.000000 0.000000 38 C 2 YZ 0.000000 0.000000 -0.063332 0.000000 0.000000 39 H 3 S -0.093157 0.000040 0.184262 -0.000755 0.001931 40 H 3 S -0.062227 0.000261 0.228758 -0.001968 -0.158179 41 H 4 S -0.093157 0.000040 -0.184262 -0.000755 0.001931 42 H 4 S -0.062227 0.000261 -0.228758 -0.001968 -0.158179 11 12 13 14 15 0.0995 0.1035 0.1663 0.2836 0.3066 A' A'' A' A' A' 1 O 1 S -0.020274 0.000000 0.000102 -0.021618 -0.008836 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0.000000 38 C 2 YZ 0.000000 -0.006581 0.000000 0.000000 0.000000 39 H 3 S 0.006478 0.011493 -0.001050 0.048118 0.109980 40 H 3 S -0.053108 0.290060 -0.006203 0.501287 1.806872 41 H 4 S 0.006478 -0.011493 -0.001050 0.048118 0.109980 42 H 4 S -0.053108 -0.290060 -0.006203 0.501287 1.806872 16 17 18 19 20 0.3203 0.3294 0.3838 0.3932 0.5200 A'' A' A' A'' A' 1 O 1 S 0.000000 -0.000123 0.118758 0.000000 -0.053453 2 O 1 S 0.000000 0.000072 -0.011731 0.000000 -0.037282 3 O 1 X 0.000000 -0.240034 0.000142 0.000000 -0.001838 4 O 1 Y 0.000000 -0.001666 -0.023780 0.000000 0.260427 5 O 1 Z -0.193695 0.000000 0.000000 -0.131259 0.000000 6 O 1 S 0.000000 0.001734 -1.957227 0.000000 1.814023 7 O 1 X 0.000000 -0.620857 -0.001137 0.000000 -0.010350 8 O 1 Y 0.000000 -0.004524 0.104736 0.000000 1.357364 9 O 1 Z -0.550272 0.000000 0.000000 -0.304653 0.000000 10 O 1 S 0.000000 -0.004245 5.253442 0.000000 3.932303 11 O 1 X 0.000000 1.860119 -0.004662 0.000000 -0.010586 12 O 1 Y 0.000000 0.013079 0.668015 0.000000 1.293044 13 O 1 Z 1.842106 0.000000 0.000000 -0.733738 0.000000 14 O 1 XX 0.000000 0.000125 0.100128 0.000000 -0.045582 15 O 1 YY 0.000000 -0.000316 0.105814 0.000000 0.021558 16 O 1 ZZ 0.000000 -0.000046 0.098037 0.000000 -0.051818 17 O 1 XY 0.000000 -0.018485 -0.000066 0.000000 -0.000664 18 O 1 XZ 0.000147 0.000000 0.000000 0.000076 0.000000 19 O 1 YZ -0.017166 0.000000 0.000000 0.011629 0.000000 20 C 2 S 0.000000 0.000382 0.019347 0.000000 0.100357 21 C 2 S 0.000000 -0.000402 0.028889 0.000000 -0.138818 22 C 2 X 0.000000 0.062528 0.000720 0.000000 -0.000701 23 C 2 Y 0.000000 -0.000021 -0.091848 0.000000 0.041321 24 C 2 Z 0.031827 0.000000 0.000000 0.432231 0.000000 25 C 2 S 0.000000 -0.007300 -1.069567 0.000000 -3.408282 26 C 2 X 0.000000 -0.057067 0.001559 0.000000 -0.027931 27 C 2 Y 0.000000 -0.003467 -0.184173 0.000000 3.078302 28 C 2 Z -0.089757 0.000000 0.000000 1.852354 0.000000 29 C 2 S 0.000000 -0.002117 -2.662117 0.000000 -1.506583 30 C 2 X 0.000000 -0.937518 -0.011785 0.000000 -0.000617 31 C 2 Y 0.000000 -0.010134 1.405559 0.000000 0.029627 32 C 2 Z -0.823598 0.000000 0.000000 0.998445 0.000000 33 C 2 XX 0.000000 -0.000224 0.032767 0.000000 0.004546 34 C 2 YY 0.000000 0.000185 -0.050726 0.000000 -0.019384 35 C 2 ZZ 0.000000 0.000078 0.029369 0.000000 -0.039238 36 C 2 XY 0.000000 0.008032 0.000848 0.000000 0.000205 37 C 2 XZ 0.000000 0.000000 0.000000 0.000311 0.000000 38 C 2 YZ -0.001192 0.000000 0.000000 -0.004290 0.000000 39 H 3 S -0.015984 0.000261 -0.015195 0.037846 -0.059510 40 H 3 S 0.134027 0.008352 0.084127 2.107370 -0.362264 41 H 4 S 0.015984 0.000261 -0.015195 -0.037846 -0.059510 42 H 4 S -0.134027 0.008352 0.084127 -2.107370 -0.362264 21 22 23 24 25 0.8516 0.9327 0.9467 1.1520 1.1687 A' A' A'' A'' A' 1 O 1 S -0.000003 0.042999 0.000000 0.000000 -0.013580 2 O 1 S 0.000264 -0.199146 0.000000 0.000000 -0.093634 3 O 1 X 0.097588 0.003132 0.000000 0.000000 0.002302 4 O 1 Y 0.000991 -0.315733 0.000000 0.000000 -0.078566 5 O 1 Z 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23 C 2 Y -0.009781 -0.984553 0.000000 0.000000 0.547293 24 C 2 Z 0.000000 0.000000 -0.897554 -0.722600 0.000000 25 C 2 S -0.001804 1.621412 0.000000 0.000000 -1.155211 26 C 2 X 1.464839 -0.009903 0.000000 0.000000 0.011178 27 C 2 Y 0.009311 0.895920 0.000000 0.000000 -0.682648 28 C 2 Z 0.000000 0.000000 2.759059 1.437600 0.000000 29 C 2 S -0.000747 -0.044580 0.000000 0.000000 -0.373311 30 C 2 X -0.402447 0.003025 0.000000 0.000000 0.005208 31 C 2 Y -0.003556 -0.391300 0.000000 0.000000 -0.256964 32 C 2 Z 0.000000 0.000000 0.000880 0.574582 0.000000 33 C 2 XX -0.000727 0.087076 0.000000 0.000000 0.195367 34 C 2 YY 0.000175 -0.208621 0.000000 0.000000 0.028262 35 C 2 ZZ 0.000543 -0.062078 0.000000 0.000000 -0.193833 36 C 2 XY 0.014396 0.003160 0.000000 0.000000 0.002936 37 C 2 XZ 0.000000 0.000000 0.002910 -0.003428 0.000000 38 C 2 YZ 0.000000 0.000000 -0.110649 0.219153 0.000000 39 H 3 S 0.001610 -0.274266 0.360080 -0.741304 -0.833643 40 H 3 S 0.002588 -0.127829 0.933519 1.740059 1.576320 41 H 4 S 0.001610 -0.274266 -0.360080 0.741304 -0.833643 42 H 4 S 0.002588 -0.127829 -0.933519 -1.740059 1.576320 26 27 28 29 30 1.2375 1.4595 1.4956 1.5017 1.7396 A' A' A' A'' A' 1 O 1 S -0.009821 0.013970 0.000008 0.000000 -0.110016 2 O 1 S 0.270723 -0.054404 -0.000296 0.000000 -1.964319 3 O 1 X -0.000060 -0.005826 -1.009208 0.000000 -0.000287 4 O 1 Y 0.035071 0.846030 -0.007726 0.000000 0.008813 5 O 1 Z 0.000000 0.000000 0.000000 -0.933390 0.000000 6 O 1 S -1.221547 -1.099777 -0.000463 0.000000 5.527228 7 O 1 X 0.001289 0.019639 1.593550 0.000000 -0.006595 8 O 1 Y -0.123353 -2.529186 0.011028 0.000000 0.760375 9 O 1 Z 0.000000 0.000000 0.000000 1.683648 0.000000 10 O 1 S -2.874329 -2.778662 -0.003537 0.000000 -2.836847 11 O 1 X 0.013670 0.001790 -0.955499 0.000000 0.001669 12 O 1 Y -1.566984 -0.126665 -0.008416 0.000000 -0.179081 13 O 1 Z 0.000000 0.000000 0.000000 -0.922282 0.000000 14 O 1 XX 0.174750 -0.027136 0.000773 0.000000 -0.460907 15 O 1 YY -0.087558 -0.148141 -0.000835 0.000000 -0.693845 16 O 1 ZZ 0.126339 -0.067369 -0.000302 0.000000 -0.388316 17 O 1 XY 0.002386 0.000896 -0.045144 0.000000 0.003020 18 O 1 XZ 0.000000 0.000000 0.000000 0.000315 0.000000 19 O 1 YZ 0.000000 0.000000 0.000000 -0.127156 0.000000 20 C 2 S -0.049458 0.035075 -0.000060 0.000000 -0.025493 21 C 2 S -2.031814 -0.287384 -0.000372 0.000000 -0.264607 22 C 2 X -0.001245 0.001108 -0.103196 0.000000 -0.001047 23 C 2 Y 0.205937 -0.147027 -0.000741 0.000000 0.100032 24 C 2 Z 0.000000 0.000000 0.000000 -0.082977 0.000000 25 C 2 S 5.390822 3.352575 0.003657 0.000000 -0.955528 26 C 2 X 0.007360 0.013867 -0.145878 0.000000 -0.008497 27 C 2 Y -1.205724 -1.685008 -0.002876 0.000000 1.046924 28 C 2 Z 0.000000 0.000000 0.000000 -0.423953 0.000000 29 C 2 S 0.798265 0.818373 0.000767 0.000000 1.272658 30 C 2 X 0.000261 0.003141 0.393407 0.000000 0.005835 31 C 2 Y -0.108743 -0.389250 0.002633 0.000000 -0.728555 32 C 2 Z 0.000000 0.000000 0.000000 0.393761 0.000000 33 C 2 XX -0.030565 -0.039070 0.000421 0.000000 -0.016976 34 C 2 YY -0.084795 0.375076 0.000598 0.000000 -0.106965 35 C 2 ZZ -0.159658 -0.225110 -0.001029 0.000000 0.176472 36 C 2 XY 0.000750 -0.003496 0.021409 0.000000 -0.000219 37 C 2 XZ 0.000000 0.000000 0.000000 -0.003595 0.000000 38 C 2 YZ 0.000000 0.000000 0.000000 0.158807 0.000000 39 H 3 S -0.060680 -0.133194 -0.000887 -0.119375 0.039437 40 H 3 S -0.321118 0.106533 0.000751 -0.068901 -0.041201 41 H 4 S -0.060680 -0.133194 -0.000887 0.119375 0.039437 42 H 4 S -0.321118 0.106533 0.000751 0.068901 -0.041201 31 32 33 34 35 1.7740 1.7910 1.9731 2.1779 2.2322 A'' A' A' A'' A'' 1 O 1 S 0.000000 -0.000094 0.009813 0.000000 0.000000 2 O 1 S 0.000000 -0.001363 0.185734 0.000000 0.000000 3 O 1 X 0.000000 0.113819 -0.001540 0.000000 0.000000 4 O 1 Y 0.000000 0.001108 0.037625 0.000000 0.000000 5 O 1 Z 0.000188 0.000000 0.000000 0.237080 0.011747 6 O 1 S 0.000000 0.004220 -0.652740 0.000000 0.000000 7 O 1 X 0.000000 0.207541 0.003330 0.000000 0.000000 8 O 1 Y 0.000000 0.002138 -0.297552 0.000000 0.000000 9 O 1 Z 0.004081 0.000000 0.000000 -0.396866 -0.022191 10 O 1 S 0.000000 -0.001577 -0.247673 0.000000 0.000000 11 O 1 X 0.000000 -0.113973 0.001435 0.000000 0.000000 12 O 1 Y 0.000000 -0.000644 -0.112909 0.000000 0.000000 13 O 1 Z 0.000371 0.000000 0.000000 -0.067522 -0.003499 14 O 1 XX 0.000000 0.004635 -0.690309 0.000000 0.000000 15 O 1 YY 0.000000 -0.008171 0.066186 0.000000 0.000000 16 O 1 ZZ 0.000000 0.002363 0.728749 0.000000 0.000000 17 O 1 XY 0.000000 -0.535006 -0.003763 0.000000 0.000000 18 O 1 XZ 0.487195 0.000000 0.000000 -0.041090 0.880995 19 O 1 YZ -0.001195 0.000000 0.000000 -0.714315 -0.029240 20 C 2 S 0.000000 -0.000025 -0.029507 0.000000 0.000000 21 C 2 S 0.000000 -0.001132 -0.253743 0.000000 0.000000 22 C 2 X 0.000000 0.217150 -0.001295 0.000000 0.000000 23 C 2 Y 0.000000 0.001508 -0.004374 0.000000 0.000000 24 C 2 Z 0.003698 0.000000 0.000000 0.292274 0.014591 25 C 2 S 0.000000 0.002233 1.250399 0.000000 0.000000 26 C 2 X 0.000000 -0.140303 -0.001617 0.000000 0.000000 27 C 2 Y 0.000000 0.001375 -0.110692 0.000000 0.000000 28 C 2 Z -0.008780 0.000000 0.000000 0.819467 0.045080 29 C 2 S 0.000000 0.001735 0.024462 0.000000 0.000000 30 C 2 X 0.000000 0.062166 0.000103 0.000000 0.000000 31 C 2 Y 0.000000 0.000265 -0.012284 0.000000 0.000000 32 C 2 Z -0.001657 0.000000 0.000000 -0.097135 -0.005000 33 C 2 XX 0.000000 -0.014279 -0.460312 0.000000 0.000000 34 C 2 YY 0.000000 0.009522 0.044766 0.000000 0.000000 35 C 2 ZZ 0.000000 0.004865 0.382900 0.000000 0.000000 36 C 2 XY 0.000000 0.679893 -0.008375 0.000000 0.000000 37 C 2 XZ 0.815563 0.000000 0.000000 0.015845 -0.591388 38 C 2 YZ 0.013294 0.000000 0.000000 0.511164 0.017575 39 H 3 S 0.001090 0.000434 -0.315795 0.628666 0.033063 40 H 3 S -0.006805 -0.002706 -0.092986 0.016722 0.001859 41 H 4 S -0.001090 0.000434 -0.315795 -0.628666 -0.033063 42 H 4 S 0.006805 -0.002706 -0.092986 -0.016722 -0.001859 36 37 38 39 40 2.4689 2.6828 2.8801 3.0079 3.3443 A' A' A' A'' A' 1 O 1 S 0.003071 0.002626 0.000047 0.000000 -0.104577 2 O 1 S 0.008149 -0.651887 -0.001326 0.000000 -0.570024 3 O 1 X -0.000252 0.005660 -0.024439 0.000000 -0.002121 4 O 1 Y -0.065277 -0.650665 -0.001537 0.000000 0.264269 5 O 1 Z 0.000000 0.000000 0.000000 0.027081 0.000000 6 O 1 S -0.362738 0.196864 0.000666 0.000000 3.413192 7 O 1 X 0.003950 -0.003270 0.552952 0.000000 -0.017706 8 O 1 Y -0.201266 0.207005 0.005306 0.000000 2.152844 9 O 1 Z 0.000000 0.000000 0.000000 0.453779 0.000000 10 O 1 S -0.638989 -1.116909 0.000746 0.000000 0.440138 11 O 1 X 0.001992 0.004145 -0.120814 0.000000 -0.000147 12 O 1 Y -0.258061 -0.487085 -0.000712 0.000000 0.014572 13 O 1 Z 0.000000 0.000000 0.000000 -0.058654 0.000000 14 O 1 XX 0.441190 -0.296022 -0.015765 0.000000 -0.879600 15 O 1 YY 0.093320 0.048297 0.014399 0.000000 1.387306 16 O 1 ZZ -0.561909 -0.131387 0.000984 0.000000 -0.851928 17 O 1 XY 0.006872 -0.005810 1.040957 0.000000 -0.021348 18 O 1 XZ 0.000000 0.000000 0.000000 -0.006429 0.000000 19 O 1 YZ 0.000000 0.000000 0.000000 0.933736 0.000000 20 C 2 S -0.062659 -0.076222 0.000137 0.000000 -0.048059 21 C 2 S -0.294987 -0.372725 -0.000040 0.000000 -1.210412 22 C 2 X -0.002099 0.001310 -0.270708 0.000000 -0.011317 23 C 2 Y 0.073202 -0.060706 -0.003202 0.000000 1.378212 24 C 2 Z 0.000000 0.000000 0.000000 -0.132120 0.000000 25 C 2 S 1.401337 1.249792 -0.001073 0.000000 -2.084110 26 C 2 X -0.001017 0.008790 -0.302437 0.000000 -0.009691 27 C 2 Y -0.253256 -0.849421 -0.002843 0.000000 1.192364 28 C 2 Z 0.000000 0.000000 0.000000 -0.249595 0.000000 29 C 2 S 0.062795 0.424469 0.001127 0.000000 -0.041102 30 C 2 X 0.001663 -0.000401 0.109423 0.000000 0.000295 31 C 2 Y -0.095946 0.000774 0.001639 0.000000 -0.048698 32 C 2 Z 0.000000 0.000000 0.000000 -0.077533 0.000000 33 C 2 XX -0.943185 -0.403419 -0.012265 0.000000 0.411653 34 C 2 YY 0.169970 1.031419 0.016055 0.000000 -0.859038 35 C 2 ZZ 0.633363 -0.789528 -0.003002 0.000000 0.304897 36 C 2 XY -0.010725 -0.014861 0.970693 0.000000 0.012646 37 C 2 XZ 0.000000 0.000000 0.000000 -0.012668 0.000000 38 C 2 YZ 0.000000 0.000000 0.000000 1.136654 0.000000 39 H 3 S -0.503595 0.197683 0.003008 0.408718 0.081358 40 H 3 S 0.134101 -0.019053 -0.002256 -0.366842 -0.043236 41 H 4 S -0.503595 0.197683 0.003008 -0.408718 0.081358 42 H 4 S 0.134101 -0.019053 -0.002256 0.366842 -0.043236 41 42 4.4405 4.6080 A' A' 1 O 1 S -0.484042 -0.281457 2 O 1 S -0.272734 -0.143796 3 O 1 X 0.002506 -0.000929 4 O 1 Y -0.300611 0.115806 5 O 1 Z 0.000000 0.000000 6 O 1 S 4.940766 3.025528 7 O 1 X -0.000735 -0.002659 8 O 1 Y 0.065444 0.343013 9 O 1 Z 0.000000 0.000000 10 O 1 S -1.638497 -2.126193 11 O 1 X -0.001377 0.004586 12 O 1 Y 0.131062 -0.516012 13 O 1 Z 0.000000 0.000000 14 O 1 XX -1.567823 -0.979565 15 O 1 YY -1.887217 -0.709116 16 O 1 ZZ -1.581640 -0.949874 17 O 1 XY 0.002949 -0.002362 18 O 1 XZ 0.000000 0.000000 19 O 1 YZ 0.000000 0.000000 20 C 2 S 0.216654 -0.453133 21 C 2 S -1.354807 2.429150 22 C 2 X 0.003242 -0.000813 23 C 2 Y -0.411746 0.131946 24 C 2 Z 0.000000 0.000000 25 C 2 S -1.410103 1.792505 26 C 2 X -0.002166 -0.001932 27 C 2 Y 0.391254 0.118727 28 C 2 Z 0.000000 0.000000 29 C 2 S 0.698614 0.770458 30 C 2 X 0.003884 0.002014 31 C 2 Y -0.421870 -0.323601 32 C 2 Z 0.000000 0.000000 33 C 2 XX 0.815401 -1.615884 34 C 2 YY 1.285627 -1.712843 35 C 2 ZZ 0.790241 -1.690545 36 C 2 XY -0.004512 0.001403 37 C 2 XZ 0.000000 0.000000 38 C 2 YZ 0.000000 0.000000 39 H 3 S -0.028823 0.151865 40 H 3 S 0.189444 -0.284819 41 H 4 S -0.028823 0.151865 42 H 4 S 0.189444 -0.284819 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 55.56% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -216.9301408265 TWO ELECTRON ENERGY = 71.9047644999 NUCLEAR REPULSION ENERGY = 31.1558679054 ------------------ TOTAL ENERGY = -113.8695084213 ELECTRON-ELECTRON POTENTIAL ENERGY = 71.9047644999 NUCLEUS-ELECTRON POTENTIAL ENERGY = -330.3773151654 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 31.1558679054 ------------------ TOTAL POTENTIAL ENERGY = -227.3166827602 TOTAL KINETIC ENERGY = 113.4471743389 VIRIAL RATIO (V/T) = 2.0037227378 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99546 1.97760 2 O 1 S 0.92349 0.71477 3 O 1 X 0.73449 0.68660 4 O 1 Y 0.92249 0.85387 5 O 1 Z 1.15682 1.11195 6 O 1 S 0.93965 0.41873 7 O 1 X 0.56236 0.52679 8 O 1 Y 0.38413 0.48032 9 O 1 Z 0.69149 0.66755 10 O 1 S 0.00517 0.13039 11 O 1 X 0.02913 0.10562 12 O 1 Y -0.00821 0.10302 13 O 1 Z 0.02134 0.09272 14 O 1 XX 0.00248 0.16042 15 O 1 YY 0.01969 0.18938 16 O 1 ZZ 0.00438 0.16157 17 O 1 XY 0.01455 0.01631 18 O 1 XZ 0.00000 0.00000 19 O 1 YZ 0.00647 0.01524 20 C 2 S 1.99698 1.97619 21 C 2 S 0.69206 0.35811 22 C 2 X 0.38430 0.34469 23 C 2 Y 0.73374 0.65595 24 C 2 Z 0.74134 0.64402 25 C 2 S 0.55040 0.28572 26 C 2 X 0.24286 0.26418 27 C 2 Y 0.10522 0.27184 28 C 2 Z 0.31246 0.41462 29 C 2 S 0.01733 0.07560 30 C 2 X 0.01558 0.02878 31 C 2 Y 0.00660 0.02476 32 C 2 Z 0.00966 0.04196 33 C 2 XX -0.02547 0.09344 34 C 2 YY 0.04546 0.20905 35 C 2 ZZ 0.02526 0.16579 36 C 2 XY 0.01677 0.02708 37 C 2 XZ 0.00001 0.00001 38 C 2 YZ 0.05084 0.09927 39 H 3 S 0.53132 0.48482 40 H 3 S 0.30530 0.31822 41 H 4 S 0.53132 0.48482 42 H 4 S 0.30530 0.31822 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 1 8.1071149 2 0.4228945 4.7221692 3 -0.0623241 0.3881649 0.5750273 4 -0.0623241 0.3881649 -0.0642455 0.5750273 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.405361 -0.405361 8.412852 -0.412852 2 C 5.921394 0.078606 5.981070 0.018930 3 H 0.836623 0.163377 0.803039 0.196961 4 H 0.836623 0.163377 0.803039 0.196961 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.008803 -0.494107 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.029143 3.012378 0.000000 3.012519 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 51.72% ---------------------------------------- ATOMIC ORBITAL BASIS CI-SINGLES GRADIENT PROGRAM WRITTEN BY SIMON P. WEBB ---------------------------------------- # CORE ORBITALS = 0 # OCCUPIED ORBITALS = 8 # MOLECULAR ORBITALS = 42 # BASIS FUNCTIONS = 42 NUMBER OF CIS SPIN-ADAPTED ANTISYMMETRIZED PRODUCTS (SAPS) IS 272 APPROXIMATING CIS HAMILTONIAN DIAGONAL ELEMENTS USING ONLY ORBITAL ENERGIES -CIS- HAM. DIAGONAL ELEMENTS TOOK 0.000 SECONDS MIN MEMORY REQ. FOR CIS ENERGY FOCK-LIKE BUILDS = 3528 WORDS MEMORY REQ. FOR SINGLE BATCH BUILDS = 35280 WORDS MEMORY AVAILABLE = 949006 WORDS SINGLE BATCH ENERGY CALCULATION WILL BE PERFORMED -------------------- 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 90501 WORDS OF MEMORY. II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 5135 II,JST,KST,LST = 8 1 1 1 NREC = 2 INTLOC = 2475 II,JST,KST,LST = 9 1 1 1 NREC = 3 INTLOC = 7263 II,JST,KST,LST = 10 1 1 1 NREC = 5 INTLOC = 6647 II,JST,KST,LST = 11 1 1 1 NREC = 9 INTLOC =12027 II,JST,KST,LST = 12 1 1 1 NREC = 11 INTLOC =11682 II,JST,KST,LST = 13 1 1 1 NREC = 13 INTLOC =13700 II,JST,KST,LST = 14 1 1 1 NREC = 16 INTLOC = 2877 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 264659 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 60.00% UNIT VECTOR GUESS AT CIS COEFFICIENTS ... ----------------------------------------------------------------- USING DAVIDSON ALGORITHM TO FIND CIS EIGENVALUES AND EIGENVECTORS ----------------------------------------------------------------- NUMBER OF STATES REQUESTED = 1 NUMBER OF GUESS VECTORS = 10 MAX. NUMB. OF EXPAN. VECS. = 10 MAX. NUMB. OF ITERATIONS = 50 CONVERGENCE CRITERION = 5.0E-06 STARTING DAVIDSON ITERATIONS STATE ITERATION ENERGY RESIDUE NORM 1 1 -113.6765428632 0.11956151 1 2 -113.7004751911 0.02865966 1 3 -113.7016753530 0.00791040 1 4 -113.7017719696 0.00213104 1 5 -113.7017742188 0.00026839 1 6 -113.7017742420 0.00006256 1 7 -113.7017742431 0.00001583 1 8 -113.7017742432 0.00000152 ALL STATES CONVERGED IN 8 ITERATIONS CONVERGED STATE 1 ENERGY= -113.7017742432 -------------------------------------------------------- RESULTS FROM SPIN-ADAPTED ANTISYMMETRIZED PRODUCT (SAPS) BASED ATOMIC ORBITAL CI-SINGLES ENERGY CALCULATION -------------------------------------------------------- PRINTING CIS COEFFICIENTS LARGER THAN 0.050000 RHF REFERENCE ENERGY = -113.8695084213 EXCITED STATE 1 ENERGY= -113.7017742432 S = 0.0 SPACE SYM = A'' ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 5 9 0.08181969 5 13 0.07201838 5 17 0.05400672 8 9 0.74748360 8 13 0.61517687 8 17 0.19386210 8 21 -0.06757739 8 28 0.05911015 ---------------------------------------------- --------------------------------------------------------------------- CI-SINGLES EXCITATION ENERGIES STATE HARTREE EV KCAL/MOL CM-1 NM --------------------------------------------------------------------- 1A'' 0.1677341781 4.5643 105.2548 36813.40 271.64 -CIS- ENERGY TOOK 0.280 SECONDS --------------------------------------------------------------------- CIS TRANSITION DIPOLE MOMENTS AND EXPECTATION VALUES OF DIPOLE MOMENTS --------------------------------------------------------------------- GROUND STATE (SCF) DIPOLE= -0.029143 3.012378 0.000000 DEBYE TRANSITION FROM THE GROUND STATE TO EXCITED STATE 1 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -113.8695084213 -113.7017742432 EXCITATION ENERGY = 1.1036E+15 [1/SEC] = 36813.40 [1/CM] = 4.56 [EV] X Y Z NORM TRANSITION DIPOLE = 0.000000 0.000000 0.002372 0.002372 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.006029 0.006029 DEBYE OSCILLATOR STRENGTH = 0.000001 EINSTEIN COEFFICIENTS: A= 5.6872E+02 1/SEC; B= 2.2833E+03 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 1 STATE MULTIPLICITY = 1 STATE ENERGY = -113.7017742432 X Y Z NORM STATE DIPOLE = -0.010686 0.297858 0.000000 0.298050 E*BOHR STATE DIPOLE = -0.027161 0.757085 0.000000 0.757572 DEBYE -CIS- LAGRANGIAN TOOK 0.030 SECONDS ------------------------------------------------------------- SOLVE THE COUPLED-PERTURBED HARTREE-FOCK EQUATIONS IN THE ATOMIC-ORBITAL BASIS ------------------------------------------------------------- PRECONDITIONED CONJUGATE GRADIENT SOLVER CONV. TOLERANCE=5.00E-05 ITER RESPONSE ERROR IMPROVED 1 7.68153E-01 1 2 7.16558E-02 1 3 1.47961E-02 1 4 5.25033E-03 1 5 1.14179E-03 1 6 3.55786E-04 1 7 6.84251E-05 1 8 6.95299E-06 1 THE CPHF HAS CONVERGED AFTER 8 ITERATIONS. IT REQUIRED 8 FOCK-LIKE BUILDS TO FIND THE 1 SYMMETRY UNIQUE RESPONSES. -CIS- CPHF EQUATIONS TOOK 0.090 SECONDS -CIS- ENERGY WEIGHTED DENSITY TOOK 0.010 SECONDS CIS NATURAL ORBITAL OCCUPATION NUMBERS FOR EXCITED STATE 1 ARE 2.0102 2.0034 2.0008 2.0003 2.0000 2.0000 1.9987 1.0026 0.9909 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.0002-0.0003-0.0008-0.0010 -0.0018-0.0034 THERE ARE 15.0160 ELECTRONS IN PRINCIPAL CIS NATURAL ORBITALS. THERE ARE 0.9840 ELECTRONS IN SECONDARY CIS NATURAL ORBITALS. -------------------- CIS NATURAL ORBITALS -------------------- 1 2 3 4 5 2.0102 2.0034 2.0008 2.0003 2.0000 1 O 1 S -0.000081 -0.029674 0.107237 -0.197548 0.481218 2 O 1 S 0.000268 0.061401 -0.257909 0.454373 0.005471 3 O 1 X -0.562102 -0.004153 -0.003905 -0.000629 0.000076 4 O 1 Y -0.004685 0.535984 0.201401 -0.059539 -0.004123 5 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 1 S 0.000327 -0.071168 -0.335859 0.426326 0.001565 7 O 1 X -0.350947 -0.002090 -0.001979 -0.000170 0.000039 8 O 1 Y -0.002869 0.261402 0.087293 -0.057911 -0.001408 9 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 1 S 0.000014 -0.035958 -0.016861 -0.021536 -0.005696 11 O 1 X -0.000942 -0.000209 0.000176 0.000150 0.000022 12 O 1 Y 0.000073 0.012454 -0.006297 -0.008463 -0.002497 13 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 1 XX 0.000534 -0.009835 -0.004661 0.002850 -0.002210 15 O 1 YY -0.000520 0.032069 0.008794 0.008575 -0.002135 16 O 1 ZZ 0.000004 -0.010537 -0.003894 0.002630 -0.002274 17 O 1 XY -0.034898 -0.000361 -0.000302 -0.000149 0.000002 18 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 2 S 0.001045 -0.055918 -0.158781 -0.120992 -0.870555 21 C 2 S -0.002206 0.095847 0.304892 0.197219 -0.028326 22 C 2 X -0.280692 0.004312 -0.003405 -0.001218 -0.000006 23 C 2 Y -0.003790 -0.399123 0.143448 0.007451 0.004368 24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 2 S -0.002391 -0.044111 0.339004 0.130850 0.008805 26 C 2 X -0.150229 0.001245 -0.001553 -0.001075 0.000011 27 C 2 Y -0.002094 -0.080532 0.046538 0.054178 -0.000769 28 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 2 S -0.000147 -0.008036 0.001045 0.023112 0.001652 30 C 2 X -0.039668 0.000122 -0.000271 -0.000048 0.000006 31 C 2 Y -0.000378 -0.001699 0.006185 -0.011344 -0.000541 32 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 2 XX -0.000292 -0.015629 -0.012384 -0.014636 0.002370 34 C 2 YY 0.000400 0.037761 0.001974 0.021924 0.000257 35 C 2 ZZ -0.000187 -0.032555 0.027056 0.004204 0.001932 36 C 2 XY 0.029611 -0.000376 -0.000206 -0.000372 0.000019 37 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 3 S -0.000760 -0.088454 0.162439 0.084056 -0.000495 40 H 3 S -0.000403 -0.064877 0.063892 0.032165 -0.000921 41 H 4 S -0.000760 -0.088454 0.162439 0.084056 -0.000495 42 H 4 S -0.000403 -0.064877 0.063892 0.032165 -0.000921 6 7 8 9 10 2.0000 1.9987 1.0026 0.9909 0.0005 1 O 1 S 0.870797 0.000000 0.000000 -0.000109 -0.000104 2 O 1 S 0.019912 0.000000 0.000000 0.000408 -0.001239 3 O 1 X -0.000069 0.000000 0.000000 0.415519 0.359645 4 O 1 Y 0.005293 0.000000 0.000000 0.004231 0.003488 5 O 1 Z 0.000000 -0.257578 0.585090 0.000000 0.000000 6 O 1 S 0.004079 0.000000 0.000000 0.000056 0.002144 7 O 1 X -0.000021 0.000000 0.000000 0.336722 -0.109170 8 O 1 Y 0.000724 0.000000 0.000000 0.003006 0.000793 9 O 1 Z 0.000000 -0.144209 0.440371 0.000000 0.000000 10 O 1 S 0.001135 0.000000 0.000000 -0.000780 0.005742 11 O 1 X -0.000013 0.000000 0.000000 0.141619 -0.257446 12 O 1 Y 0.001470 0.000000 0.000000 0.001059 -0.000977 13 O 1 Z 0.000000 0.013549 0.056764 0.000000 0.000000 14 O 1 XX -0.003501 0.000000 0.000000 0.000206 0.004235 15 O 1 YY -0.003134 0.000000 0.000000 -0.000185 -0.004102 16 O 1 ZZ -0.003830 0.000000 0.000000 0.000027 -0.001056 17 O 1 XY -0.000005 0.000000 0.000000 -0.014434 -0.213736 18 O 1 XZ 0.000000 0.000228 -0.000211 0.000000 0.000000 19 O 1 YZ 0.000000 -0.025540 0.026495 0.000000 0.000000 20 C 2 S 0.478120 0.000000 0.000000 0.000658 0.000656 21 C 2 S 0.016979 0.000000 0.000000 -0.001370 -0.002659 22 C 2 X 0.000001 0.000000 0.000000 -0.495947 0.562947 23 C 2 Y -0.002532 0.000000 0.000000 -0.005513 0.004527 24 C 2 Z 0.000000 -0.421358 -0.144976 0.000000 0.000000 25 C 2 S -0.003569 0.000000 0.000000 -0.002851 -0.005972 26 C 2 X -0.000009 0.000000 0.000000 -0.563386 -0.163271 27 C 2 Y 0.000529 0.000000 0.000000 -0.006132 -0.003550 28 C 2 Z 0.000000 -0.202089 -0.063778 0.000000 0.000000 29 C 2 S -0.000286 0.000000 0.000000 -0.000452 -0.007548 30 C 2 X -0.000001 0.000000 0.000000 -0.211751 -0.337628 31 C 2 Y -0.000069 0.000000 0.000000 -0.002052 -0.002677 32 C 2 Z 0.000000 -0.017386 -0.002320 0.000000 0.000000 33 C 2 XX -0.001472 0.000000 0.000000 0.000304 -0.006554 34 C 2 YY -0.000812 0.000000 0.000000 -0.000227 0.007713 35 C 2 ZZ -0.001102 0.000000 0.000000 -0.000041 -0.000603 36 C 2 XY -0.000006 0.000000 0.000000 -0.021198 0.518825 37 C 2 XZ 0.000000 0.000449 0.000703 0.000000 0.000000 38 C 2 YZ 0.000000 -0.011617 -0.058008 0.000000 0.000000 39 H 3 S 0.000544 0.203834 0.170268 0.000709 0.005110 40 H 3 S 0.000543 0.121713 0.207618 0.001060 0.002227 41 H 4 S 0.000544 -0.203834 -0.170268 0.000709 0.005110 42 H 4 S 0.000543 -0.121713 -0.207618 0.001060 0.002227 11 12 13 14 15 0.0001 0.0000 0.0000 0.0000 0.0000 1 O 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 1 Z 0.001184 -0.529288 -0.005481 -0.288333 -0.151744 6 O 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 1 Z -0.011275 0.916701 -0.017336 0.340957 1.053364 10 O 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 1 Z -0.004424 1.066780 -0.006133 -0.486990 -0.400382 14 O 1 XX 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 1 YY 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 1 XZ -0.138812 -0.000486 -0.996729 0.035525 -0.034106 19 O 1 YZ -0.003133 0.024368 -0.022145 0.145204 0.649470 20 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 2 Z -0.003696 0.555719 0.017026 -0.100210 -0.726668 25 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 2 Z 0.040656 -2.624580 0.087667 1.663898 -1.024643 29 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 2 Z 0.009281 -0.550381 0.018105 0.288499 -0.305816 33 C 2 XX 0.000000 0.000000 0.000000 0.000000 0.000000 34 C 2 YY 0.000000 0.000000 0.000000 0.000000 0.000000 35 C 2 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 2 XZ 1.007301 0.005292 -0.016322 -0.015746 0.004357 38 C 2 YZ 0.009742 0.258544 0.016501 0.687018 0.320246 39 H 3 S -0.003504 0.072098 0.007485 -0.106277 -0.376464 40 H 3 S 0.036171 -1.577544 0.087858 1.784092 -0.904511 41 H 4 S 0.003504 -0.072098 -0.007485 0.106277 0.376464 42 H 4 S -0.036171 1.577544 -0.087858 -1.784092 0.904511 16 17 18 19 20 0.0000 0.0000 0.0000 0.0000 0.0000 1 O 1 S 0.000000 -0.082924 -0.071563 0.261121 -0.376660 2 O 1 S 0.000000 -0.371051 0.351109 0.683078 -1.242641 3 O 1 X 0.000000 -0.019351 0.024002 -0.026181 -0.001227 4 O 1 Y 0.000000 0.003444 0.312220 0.096298 -0.018308 5 O 1 Z 0.342650 0.000000 0.000000 0.000000 0.000000 6 O 1 S 0.000000 0.929430 -0.918357 -5.612082 6.294368 7 O 1 X 0.000000 -0.029636 0.067012 -0.014776 0.110054 8 O 1 Y 0.000000 -0.566027 -1.000567 -2.140704 0.135772 9 O 1 Z -0.732941 0.000000 0.000000 0.000000 0.000000 10 O 1 S 0.000000 -2.606629 -1.180212 -3.096353 -7.260428 11 O 1 X 0.000000 0.100895 0.116719 -0.173790 -0.117816 12 O 1 Y 0.000000 -0.731166 -0.984437 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0.000000 0.000000 0.166276 20 C 2 S 0.067872 0.000000 0.091387 0.100103 0.000000 21 C 2 S -1.254153 0.000000 -0.720814 -1.048311 0.000000 22 C 2 X 0.002295 0.000000 0.001846 0.001717 0.000000 23 C 2 Y 0.725551 0.000000 -0.230908 -0.186940 0.000000 24 C 2 Z 0.000000 0.443500 0.000000 0.000000 -0.601234 25 C 2 S -1.064355 0.000000 1.193271 0.079196 0.000000 26 C 2 X -0.008869 0.000000 0.012602 0.001553 0.000000 27 C 2 Y -0.180677 0.000000 -1.032713 -0.117158 0.000000 28 C 2 Z 0.000000 -0.321468 0.000000 0.000000 1.381519 29 C 2 S -0.144987 0.000000 0.512468 0.143204 0.000000 30 C 2 X 0.011233 0.000000 0.007347 0.003922 0.000000 31 C 2 Y 0.070714 0.000000 -0.223225 0.121371 0.000000 32 C 2 Z 0.000000 0.386909 0.000000 0.000000 0.339060 33 C 2 XX 0.204354 0.000000 -0.045302 0.075326 0.000000 34 C 2 YY 0.252134 0.000000 -0.036362 0.002191 0.000000 35 C 2 ZZ 0.619757 0.000000 0.264338 0.114312 0.000000 36 C 2 XY -0.007008 0.000000 -0.000978 0.000133 0.000000 37 C 2 XZ 0.000000 -0.000783 0.000000 0.000000 -0.000874 38 C 2 YZ 0.000000 0.353702 0.000000 0.000000 -0.357031 39 H 3 S 0.084511 0.706268 0.152782 0.069303 0.062301 40 H 3 S 0.230522 -0.766771 0.469770 0.139210 0.754384 41 H 4 S 0.084511 -0.706268 0.152782 0.069303 -0.062301 42 H 4 S 0.230522 0.766771 0.469770 0.139210 -0.754384 41 42 -0.0018 -0.0034 1 O 1 S -0.000224 -0.081510 2 O 1 S 0.000394 0.257330 3 O 1 X -0.609472 -0.004639 4 O 1 Y -0.002541 0.680876 5 O 1 Z 0.000000 0.000000 6 O 1 S 0.000579 0.825013 7 O 1 X 0.506468 -0.004937 8 O 1 Y 0.005949 0.474033 9 O 1 Z 0.000000 0.000000 10 O 1 S 0.002372 0.591758 11 O 1 X 0.843077 -0.001079 12 O 1 Y 0.006599 0.014093 13 O 1 Z 0.000000 0.000000 14 O 1 XX -0.000375 -0.031151 15 O 1 YY 0.000954 0.009135 16 O 1 ZZ -0.000648 0.004380 17 O 1 XY 0.086419 -0.000655 18 O 1 XZ 0.000000 0.000000 19 O 1 YZ 0.000000 0.000000 20 C 2 S 0.001185 0.105524 21 C 2 S -0.004620 -0.395548 22 C 2 X 0.343120 -0.008874 23 C 2 Y 0.004430 0.797092 24 C 2 Z 0.000000 0.000000 25 C 2 S -0.009691 -1.057188 26 C 2 X -0.398972 -0.003571 27 C 2 Y -0.008823 0.703754 28 C 2 Z 0.000000 0.000000 29 C 2 S -0.005384 -0.167409 30 C 2 X -0.986886 0.001809 31 C 2 Y -0.009033 0.048003 32 C 2 Z 0.000000 0.000000 33 C 2 XX 0.002355 -0.081629 34 C 2 YY -0.000508 0.098010 35 C 2 ZZ -0.000684 0.045636 36 C 2 XY -0.034244 -0.000621 37 C 2 XZ 0.000000 0.000000 38 C 2 YZ 0.000000 0.000000 39 H 3 S 0.003883 -0.001912 40 H 3 S 0.006869 0.005484 41 H 4 S 0.003883 -0.001912 42 H 4 S 0.006869 0.005484 THE CIS NATURAL ORBITALS HAVE BEEN PUNCHED. .... DONE WITH CIS ENERGY + 1-PARTICLE DENSITY .... STEP CPU TIME = 0.36 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 69.51% ------------------------------------------------------------- CIS PROPERTIES...FOR THE WAVEFUNCTION OF EXCITED STATE 1 USING THE RESPONSE (OR RELAXED) DENSITY ------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -216.4835286243 TWO ELECTRON ENERGY = 71.6258864758 NUCLEAR REPULSION ENERGY = 31.1558679054 ------------------ TOTAL ENERGY = -113.7017742432 ELECTRON-ELECTRON POTENTIAL ENERGY = 71.6258864758 NUCLEUS-ELECTRON POTENTIAL ENERGY = -330.0025987866 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 31.1558679054 ------------------ TOTAL POTENTIAL ENERGY = -227.2208444054 TOTAL KINETIC ENERGY = 113.5190701622 VIRIAL RATIO (V/T) = 2.0016094572 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99556 1.97794 2 O 1 S 0.95523 0.73523 3 O 1 X 1.08955 1.04370 4 O 1 Y 0.99135 0.91536 5 O 1 Z 0.67109 0.63919 6 O 1 S 0.91556 0.41337 7 O 1 X 0.61807 0.59381 8 O 1 Y 0.40529 0.47713 9 O 1 Z 0.43745 0.42243 10 O 1 S -0.02722 0.12491 11 O 1 X -0.02593 0.08831 12 O 1 Y -0.00729 0.10301 13 O 1 Z -0.00082 0.07142 14 O 1 XX 0.00430 0.16022 15 O 1 YY 0.02137 0.18820 16 O 1 ZZ 0.00352 0.15925 17 O 1 XY 0.01354 0.02876 18 O 1 XZ 0.00000 0.00000 19 O 1 YZ 0.00858 0.01664 20 C 2 S 1.99661 1.97551 21 C 2 S 0.64400 0.33965 22 C 2 X 0.64017 0.60354 23 C 2 Y 0.66749 0.60749 24 C 2 Z 0.68865 0.60280 25 C 2 S 0.57231 0.28848 26 C 2 X 0.54108 0.50247 27 C 2 Y 0.08347 0.26057 28 C 2 Z 0.35725 0.41801 29 C 2 S 0.02738 0.07875 30 C 2 X 0.10553 0.09765 31 C 2 Y 0.00897 0.02372 32 C 2 Z 0.01473 0.04210 33 C 2 XX -0.02470 0.08875 34 C 2 YY 0.04769 0.20871 35 C 2 ZZ 0.03125 0.16530 36 C 2 XY 0.01776 0.04154 37 C 2 XZ 0.00008 0.00008 38 C 2 YZ 0.02410 0.05025 39 H 3 S 0.48478 0.43205 40 H 3 S 0.25872 0.29083 41 H 4 S 0.48478 0.43205 42 H 4 S 0.25872 0.29083 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 1 7.9692550 2 0.1751868 5.5366908 3 -0.0376202 0.3659649 0.4470201 4 -0.0376202 0.3659649 -0.0318691 0.4470201 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.069201 -0.069201 8.158878 -0.158878 2 C 6.443807 -0.443807 6.395378 -0.395378 3 H 0.743496 0.256504 0.722872 0.277128 4 H 0.743496 0.256504 0.722872 0.277128 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.008803 -0.494107 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.028766 1.491429 0.000000 1.491706 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 69.88% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 66.67% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80789 WORDS. USING 995339 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS. THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 3375 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.12 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 68.63% ---------------------- GRADIENT OF THE ENERGY ---------------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000430084 0.059779749 0.000000000 2 C 0.000624998 -0.078794258 0.000000000 3 H -0.000097457 0.009507255 -0.008119514 4 H -0.000097457 0.009507255 0.008119514 MAXIMUM GRADIENT = 0.078794258 RMS GRADIENT = 0.029004852 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 1.2125646 -0.0597813 2 STRETCH 2 3 1.1047259 0.0119187 3 STRETCH 2 4 1.1047259 0.0119187 4 BEND 1 2 3 121.9191705 0.0078847 5 BEND 1 2 4 121.9191705 0.0078847 6 PLA.BEND 1 2 4 3 0.5084220 -0.0000570 MAXIMUM GRADIENT = 0.059781263 RMS GRADIENT = 0.025762549 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -113.7017742432 -4.300842134E-04 5.977974942E-02 0.000000000E+00 6.249980539E-04-7.879425844E-02 0.000000000E+00-9.745692022E-05 9.507254508E-03-8.119513584E-03-9.745692022E-05 9.507254508E-03 8.119513584E-03 -2.876622567E-02 1.491429053E+00 2.257541709E-15 ..... END OF SINGLE POINT GRADIENT ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 61.40% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:29:38 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.648 + 0.64 = 0.713 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 63901 Jun 20 13:29 /mnt/disk2/nikita/scr/exam34.dat -rw-r--r-- 1 nikita 1207 Jun 20 13:29 /mnt/disk2/nikita/scr/exam34.F05 -rw-r--r-- 1 nikita 3240288 Jun 20 13:29 /mnt/disk2/nikita/scr/exam34.F08 -rw-r--r-- 1 nikita 1930480 Jun 20 13:29 /mnt/disk2/nikita/scr/exam34.F10 -rw-r--r-- 1 nikita 2184 Jun 20 13:29 /mnt/disk2/nikita/scr/exam34.F12 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:29:41 EDT 2013 0.258u 0.148s 0:04.54 8.5% 0+0k 0+0io 0pf+0w