******************************************************* * * * GAMESS VERSION = 30 JUN 2023 (R1) * * * * doi.org/10.1063/5.0005188 * * * *************** 64 BIT WINDOWS VERSION **************** GAMESS HAS BEEN MADE POSSIBLE WITH IMPORTANT CONTRIBUTIONS FROM THE FOLLOWING INDIVIDUALS (IN ALPHABETICAL ORDER): IVANA ADAMOVIC, CHRISTINE AIKENS, TOMOKO AKAMA, MELISA ALKAN, YURI ALEXEEV, YURIKO AOKI, POOJA ARORA, TOSHIO ASADA, ANDREY ASADCHEV, KIM K. BALDRIDGE, PRADIPTA BANDYOPADHYAY, TAYLOR A. BARNES, MARIA BARYSZ, ROB BELL, JONATHAN BENTZ, COLLEEN BERTONI, JERRY A. BOATZ, BRETT BODE, KURT BRORSEN, KURT R. BRORSEN, LAIMUTIS BYTAUTAS, CALEB CARLIN, LAURA CARRINGTON, GALINA CHABAN, BENOIT CHAMPAGNE, WEI CHEN, MAHITO CHIBA, DAN CHIPMAN, CHEOL HO CHOI, TANNER CULPITT, DIPAYAN DATTA, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, J. EMILIANO DEUSTUA, TIM DUDLEY, MICHEL DUPUIS, STEVEN T. ELBERT, DMITRI FEDOROV, KATHERINE FERRERAS, MICHAEL FILATOV, ALEX FINDLATER,GRAHAM FLETCHER, MARK FREITAG, CHRISTIAN FRIEDL, DAVID GARMER, IGOR S. GERASIMOV, KURT GLAESEMANN, MARK S. GORDON, JEFFREY R. GOUR, FENG LONG GU, EMILIE B. GUIDEZ, ANASTASIA GUNINA, SHARON HAMMES-SCHIFFER, MASATAKE HARUTA, KIMIHIKO HIRAO, YASUHIRO IKABATA, TZVETELIN IORDANOV, STEPHAN IRLE, KAZUYA ISHIMURA, JOE IVANIC, FRANK JENSEN, JAN H. JENSEN, VISVALDAS KAIRYS, MUNEAKI KAMIYA, MICHIO KATOUDA, NAOAKI KAWAKAMI, DAN KEMP, BERNARD KIRTMAN, KAZUO KITAURA, MARIUSZ KLOBUKOWSKI, MASATO KOBAYASHI, KONSTANTIN KOMAROV, PRAKASHAN KORAMBATH, JACEK KORCHOWIEC, SHIRO KOSEKI, KAROL KOWALSKI, JIMMY KROMANN, STANISLAW A. KUCHARSKI, HENRY KURTZ, SAROM SOK LEANG, SEUNGHOON LEE, HUI LI, SHUHUA LI, WEI LI, JESSE J. LUTZ, ALEKSANDR O. LYKHIN, ILIAS MAGOULAS, MARCIN MAKOWSKI, JOANI MATO, NIKITA MATSUNAGA, BENEDETTA MENNUCCI, GRANT MERRILL, NORIYUKI MINEZAWA, VLADIMIR MIRONOV, EISAKU MIYOSHI, JOHN A. MONTGOMERY JR., HIROTOSHI MORI, JONATHAN MULLIN, MONIKA MUSIAL, SHIGERU NAGASE, TAKESHI NAGATA, HIROMI NAKAI, TAKAHITO NAKAJIMA, YUYA NAKAJIMA, HARUYUKI NAKANO, HIROYA NAKATA, SEAN NEDD, HEATHER NETZLOFF, KIET A. NGUYEN, YOSHIO NISHIMOTO, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, ROBERTO PEVERATI, BUU PHAM, PIOTR PIECUCH, ANNA POMOGAEVA, DAVID POOLE, SPENCER PRUITT, OLIVIER QUINET, LUKE ROSKOP, KLAUS RUEDENBERG, ANDREW SAND, TOSAPORN SATTASATHUCHANA, NOZOMI SAWADA, MICHAEL W. SCHMIDT, PATRICK E. SCHNEIDER, JUNJI SEINO, PRACHI SHARMA, JUN SHEN, JIM SHOEMAKER, YINAN SHU, DEJUN SI, JONATHAN SKONE, LYUDMILA SLIPCHENKO, TONY SMITH, JIE SONG, MARK SPACKMAN, CASPER STEINMANN, WALT STEVENS, PEIFENG SU, SHUJUN SU, CHET SWALINA, CHINAMI TAKASHIMA, TETSUYA TAKETSUGU, ZHEN TAO, NANDUN THELLAMUREGE, SEIKEN TOKURA, JACOPO TOMASI, TSUGUKI TOUMA, TAKAO TSUNEDA, HIROAKI UMEDA, JORGE LUIS GALVEZ VALLEJO, YALI WANG, SIMON WEBB, AARON WEST, THERESA L. WINDUS, MARTA WLOCH, PENG XU, KIYOSHI YAGI, SUSUMU YANAGISAWA, YANG YANG, SOOHAENG YOO, TAKESHI YOSHIKAWA, FEDERICO ZAHARIEV, TOBY ZENG WHO ARE SUPPORTED BY THEIR INSTITUTION/UNIVERSITY/COMPANY/GROUP (IN ALPHABETICAL ORDER): EP ANALYTICS, FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX, INSTITUTE FOR MOLECULAR SCIENCE, IOWA STATE UNIVERSITY, JACKSON STATE UNIVERSITY, JOHANNES KEPLER UNIVERSITY LINZ, KYUNGPOOK NATIONAL UNIVERSITY KYUSHU UNIVERSITY, MICHIGAN STATE UNIVERSITY, MIE UNIVERSITY, THE MOLECULAR SCIENCES SOFTWARE INSTITUTE, MOSCOW STATE UNIVERSITY, N. COPERNICUS UNIVERSITY, NAGOYA UNIVERSITY, NANJING UNIVERSITY, NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, NATIONAL INST. OF STANDARDS AND TECHNOLOGY, NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS OF RUSSIAN ACADEMY OF SCIENCES, OSAKA PREFECTURE UNIVERSITY, PENNSYLVANIA STATE UNIVERSITY, TOKYO INSTITUTE OF TECHNOLOGY, UNIVERSITY OF AARHUS, UNIVERSITY OF ALBERTA, UNIVERSITY OF CALIFORNIA AT SANTA BARBARA, UNIVERSITY OF COPENHAGEN, UNIVERSITY OF IOWA, UNIVERSITY OF MEMPHIS, UNIVERSITY OF MINNESOTA, UNIVERSITY OF NEBRASKA, UNIVERSITY OF NEW ENGLAND, UNIVERSITY OF NOTRE DAME, UNIVERSITY OF PISA, UNIVERSITY OF SILESIA, UNIVERSITY OF TOKYO, UNIVERSITY OF ZURICH, WASEDA UNIVERSITY, YALE UNIVERSITY GAMESS SOFTWARE MANAGEMENT TEAM FOR THIS RELEASE: MARK S. GORDON (TEAM LEAD), BRETT BODE (SENIOR ADVISOR), GIUSEPPE BARCA, COLLEEN BERTONI, KRISTOPHER KEIPERT (ADVISOR), SAROM S. LEANG (DEVELOPMENT LEAD), BUU PHAM, JACKSON HAYES (WEBSITE ADMINISTRATOR), PENG XU PARALLEL VERSION RUNNING ON 6 PROCESSORS IN 6 NODES. EXECUTION OF GAMESS BEGUN 19:40:48 08-FEB-2024 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! File created by the GAMESS Input Deck Generator Plugin for Avogadro INPUT CARD> $BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.TRUE. DIFFS=.TRUE. $END INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=HESSIAN $END INPUT CARD> $FORCE METHOD=ANALYTIC VIBANL=.TRUE. $END INPUT CARD> INPUT CARD> $DATA INPUT CARD>Title INPUT CARD>C1 INPUT CARD>C 6.0 -0.76839 4.57180 0.00000 INPUT CARD>H 1.0 0.30161 4.57180 0.00000 INPUT CARD>H 1.0 -1.12506 3.83505 -0.68912 INPUT CARD>H 1.0 -1.12506 5.53697 -0.29348 INPUT CARD>H 1.0 -1.12506 4.34338 0.98260 INPUT CARD> $END 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N311 IGAUSS= 6 POLAR=POPN311 NDFUNC= 1 NFFUNC= 0 DIFFSP= T NPFUNC= 1 DIFFS= T BASNAM= RUN TITLE --------- Title THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 -1.4520465517 8.6394492707 0.0000000000 H 1.0 0.5699602552 8.6394492707 0.0000000000 H 1.0 -2.1260551197 7.2471936492 -1.3022479727 H 1.0 -2.1260551197 10.4633561022 -0.5545967829 H 1.0 -2.1260551197 8.2077980606 1.8568447555 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 H 3 H 4 H 5 H 1 C 0.0000000 1.0700000 * 1.0700002 * 1.0699987 * 1.0699962 * 2 H 1.0700000 * 0.0000000 1.7473048 * 1.7473039 * 1.7473024 * 3 H 1.0700002 * 1.7473048 * 0.0000000 1.7473015 * 1.7472971 * 4 H 1.0699987 * 1.7473039 * 1.7473015 * 0.0000000 1.7472943 * 5 H 1.0699962 * 1.7473024 * 1.7472971 * 1.7472943 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) C 1 S 1 4563.2400000 0.001966650249 1 S 2 682.0240000 0.015230601932 1 S 3 154.9730000 0.076126909656 1 S 4 44.4553000 0.260801033080 1 S 5 13.0290000 0.616462078191 1 S 6 1.8277300 0.221006028032 2 L 7 20.9642000 0.114660080729 0.040248692673 2 L 8 4.8033100 0.919999647749 0.237593956746 2 L 9 1.4593300 -0.003030682134 0.815853851473 3 L 10 0.4834560 1.000000000000 1.000000000000 4 L 11 0.1455850 1.000000000000 1.000000000000 5 L 12 0.0438000 1.000000000000 1.000000000000 6 D 13 0.6260000 1.000000000000 H 7 S 14 33.8650000 0.025493814541 7 S 15 5.0947900 0.190373108582 7 S 16 1.1587900 0.852161486043 8 S 17 0.3258400 1.000000000000 9 S 18 0.1027410 1.000000000000 10 S 19 0.0360000 1.000000000000 11 P 20 0.7500000 1.000000000000 H 12 S 21 33.8650000 0.025493814541 12 S 22 5.0947900 0.190373108582 12 S 23 1.1587900 0.852161486043 13 S 24 0.3258400 1.000000000000 14 S 25 0.1027410 1.000000000000 15 S 26 0.0360000 1.000000000000 16 P 27 0.7500000 1.000000000000 H 17 S 28 33.8650000 0.025493814541 17 S 29 5.0947900 0.190373108582 17 S 30 1.1587900 0.852161486043 18 S 31 0.3258400 1.000000000000 19 S 32 0.1027410 1.000000000000 20 S 33 0.0360000 1.000000000000 21 P 34 0.7500000 1.000000000000 H 22 S 35 33.8650000 0.025493814541 22 S 36 5.0947900 0.190373108582 22 S 37 1.1587900 0.852161486043 23 S 38 0.3258400 1.000000000000 24 S 39 0.1027410 1.000000000000 25 S 40 0.0360000 1.000000000000 26 P 41 0.7500000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 26 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 51 NUMBER OF ELECTRONS = 10 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 TOTAL NUMBER OF ATOMS = 5 THE NUCLEAR REPULSION ENERGY IS 13.6865347080 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=HESSIAN EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 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 6 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 mem10= 0 mem22= 0 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 51 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTTRF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 51 ..... DONE SETTING UP THE RUN ..... CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 130.21% --------------------------------- HESSIAN MATRIX CONTROL PARAMETERS --------------------------------- METHOD=ANALYTIC NVIB = 2 VIBSIZ= 0.01000 RDHESS= F PURIFY= F PRTIFC= F VIBANL= T DECOMP= F PROJCT= F SCLFAC= 1.00000 PRTSCN= F NPRT = 0 PULCOR= F NPUN = 0 REDOVB= T HSSTYP=GENERAL THERMOCHEMISTRY WILL BE PRINTED FOR 1 TEMPERATURES: 298.15000 Old integral subroutine is used ------------------------------ CPHF RESPONSE SOLUTION OPTIONS ------------------------------ POLAR = F NWORD = 0 CPHF =AO ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 104.17% ------------- 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 22896 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A 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 ...... END OF INITIAL ORBITAL SELECTION ...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 86.80% ---------------------- 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 90747 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 = 2 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 55 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 560 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 2300 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2300 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2300 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 2300 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 2300 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 2300 II,JST,KST,LST = 13 1 1 1 NREC = 1 INTLOC = 3152 II,JST,KST,LST = 14 1 1 1 NREC = 1 INTLOC = 7230 II,JST,KST,LST = 15 1 1 1 NREC = 1 INTLOC =10005 II,JST,KST,LST = 16 1 1 1 NREC = 2 INTLOC = 453 II,JST,KST,LST = 17 1 1 1 NREC = 2 INTLOC = 4728 II,JST,KST,LST = 18 1 1 1 NREC = 2 INTLOC = 5808 II,JST,KST,LST = 19 1 1 1 NREC = 2 INTLOC = 9942 II,JST,KST,LST = 20 1 1 1 NREC = 3 INTLOC = 3084 II,JST,KST,LST = 21 1 1 1 NREC = 3 INTLOC = 3084 II,JST,KST,LST = 22 1 1 1 NREC = 4 INTLOC = 6579 II,JST,KST,LST = 23 1 1 1 NREC = 4 INTLOC = 9051 II,JST,KST,LST = 24 1 1 1 NREC = 4 INTLOC =13467 II,JST,KST,LST = 25 1 1 1 NREC = 5 INTLOC = 939 II,JST,KST,LST = 26 1 1 1 NREC = 5 INTLOC =10162 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 788828 57 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 104.17% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 13.6865347080 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 230 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 49841 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -40.0883484053 -40.0883484053 0.132047025 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -40.2030091718 -0.1146607665 0.026029707 0.020822114 3 2 0 -40.2079155206 -0.0049063488 0.021001190 0.012005677 4 3 0 -40.2085899265 -0.0006744059 0.003825874 0.001687085 5 4 0 -40.2086045320 -0.0000146054 0.000475358 0.000228524 6 5 0 -40.2086049304 -0.0000003984 0.000165826 0.000031663 7 6 0 -40.2086049514 -0.0000000210 0.000020655 0.000011441 8 7 0 -40.2086049521 -0.0000000008 0.000002496 0.000001282 9 8 0 -40.2086049522 -0.0000000000 0.000000917 0.000000211 ----------------- 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 -40.2086049522 AFTER 9 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.1980 -0.9511 -0.5498 -0.5498 -0.5498 A A A A A 1 C 1 S 0.563358 -0.103310 -0.000000 -0.000000 0.000000 2 C 1 S 0.465926 -0.170650 -0.000000 -0.000000 0.000000 3 C 1 X -0.000000 -0.000001 0.174570 0.013286 0.076906 4 C 1 Y -0.000000 0.000000 -0.015747 0.190551 0.002823 5 C 1 Z -0.000000 0.000001 -0.076441 -0.008911 0.175052 6 C 1 S 0.005129 0.418314 0.000001 0.000000 -0.000000 7 C 1 X 0.000000 -0.000001 0.271609 0.020672 0.119657 8 C 1 Y 0.000000 0.000000 -0.024500 0.296475 0.004393 9 C 1 Z 0.000000 0.000001 -0.118933 -0.013864 0.272359 10 C 1 S 0.000886 0.281648 0.000002 -0.000000 -0.000001 11 C 1 X 0.000000 -0.000000 0.180838 0.013763 0.079668 12 C 1 Y -0.000000 0.000000 -0.016312 0.197394 0.002925 13 C 1 Z -0.000000 0.000000 -0.079186 -0.009231 0.181338 14 C 1 S 0.001366 0.077000 -0.000000 -0.000000 -0.000000 15 C 1 X -0.000000 -0.000000 -0.009989 -0.000760 -0.004400 16 C 1 Y 0.000000 0.000000 0.000901 -0.010903 -0.000162 17 C 1 Z 0.000000 0.000000 0.004374 0.000510 -0.010016 18 C 1 XX -0.001406 -0.002798 0.029883 0.002274 0.013165 19 C 1 YY -0.001406 -0.002798 -0.008984 0.014295 -0.022773 20 C 1 ZZ -0.001406 -0.002798 -0.020899 -0.016569 0.009607 21 C 1 XY -0.000000 -0.000000 0.001556 -0.018833 -0.000279 22 C 1 XZ -0.000000 -0.000000 0.007555 0.000881 -0.017301 23 C 1 YZ -0.000000 -0.000000 0.008466 -0.019833 -0.015789 24 H 2 S 0.000417 0.084639 0.159256 0.012121 0.070160 25 H 2 S 0.000764 0.118013 0.249350 0.018978 0.109851 26 H 2 S -0.000527 -0.014210 0.096486 0.007343 0.042507 27 H 2 S -0.000155 -0.008839 0.030177 0.002297 0.013294 28 H 2 X -0.000427 -0.020229 -0.017124 -0.001303 -0.007544 29 H 2 Y 0.000000 0.000000 -0.000943 0.011408 0.000169 30 H 2 Z 0.000000 0.000000 -0.004576 -0.000533 0.010480 31 H 3 S 0.000417 0.084639 0.001718 -0.118499 -0.128010 32 H 3 S 0.000764 0.118013 0.002690 -0.185537 -0.200428 33 H 3 S -0.000527 -0.014210 0.001041 -0.071794 -0.077557 34 H 3 S -0.000155 -0.008840 0.000326 -0.022454 -0.024256 35 H 3 X 0.000142 0.006743 0.010551 -0.006044 -0.002784 36 H 3 Y 0.000294 0.013929 -0.000738 -0.002720 -0.015093 37 H 3 Z 0.000275 0.013028 -0.004385 -0.013748 -0.003795 38 H 4 S 0.000417 0.084639 -0.046916 0.154994 -0.064865 39 H 4 S 0.000764 0.118014 -0.073457 0.242677 -0.101561 40 H 4 S -0.000527 -0.014210 -0.028424 0.093905 -0.039299 41 H 4 S -0.000155 -0.008840 -0.008890 0.029369 -0.012291 42 H 4 X 0.000142 0.006743 0.007743 0.009741 0.000860 43 H 4 Y -0.000385 -0.018247 0.006385 -0.012800 0.010300 44 H 4 Z 0.000117 0.005548 -0.006805 0.006828 0.007400 45 H 5 S 0.000417 0.084640 -0.114058 -0.048615 0.122715 46 H 5 S 0.000764 0.118014 -0.178582 -0.076118 0.192138 47 H 5 S -0.000527 -0.014210 -0.069103 -0.029454 0.074349 48 H 5 S -0.000155 -0.008840 -0.021612 -0.009212 0.023253 49 H 5 X 0.000142 0.006743 0.003868 -0.002011 0.011687 50 H 5 Y 0.000091 0.004318 -0.005159 0.009611 0.004705 51 H 5 Z -0.000392 -0.018577 0.013560 0.007197 -0.009033 6 7 8 9 10 0.0419 0.0783 0.0783 0.0783 0.1533 A A A A A 1 C 1 S -0.018416 0.000000 0.000000 -0.000000 -0.000000 2 C 1 S -0.030370 0.000000 0.000000 -0.000000 -0.000000 3 C 1 X -0.000000 -0.030336 0.005850 -0.006474 0.004047 4 C 1 Y -0.000000 0.003338 0.029420 0.010942 -0.003190 5 C 1 Z -0.000000 0.008062 0.009832 -0.028893 0.010778 6 C 1 S 0.100145 -0.000000 0.000000 -0.000000 0.000001 7 C 1 X 0.000000 -0.092820 0.017898 -0.019809 0.013237 8 C 1 Y -0.000000 0.010212 0.090017 0.033481 -0.010435 9 C 1 Z -0.000000 0.024666 0.030082 -0.088402 0.035257 10 C 1 S 0.140639 0.000000 -0.000000 0.000001 -0.000000 11 C 1 X -0.000001 0.125926 -0.024281 0.026874 0.043812 12 C 1 Y 0.000000 -0.013854 -0.122122 -0.045422 -0.034535 13 C 1 Z 0.000000 -0.033464 -0.040811 0.119932 0.116689 14 C 1 S 6.340874 0.000013 0.000003 -0.000007 -0.000027 15 C 1 X -0.000013 -1.237458 0.238606 -0.264086 -1.286051 16 C 1 Y 0.000001 0.136143 1.200081 0.446354 1.013733 17 C 1 Z 0.000005 0.328848 0.401042 -1.178550 -3.425246 18 C 1 XX 0.003547 -0.006955 0.001341 -0.001484 0.016001 19 C 1 YY 0.003547 0.002808 0.001114 0.005492 -0.036977 20 C 1 ZZ 0.003547 0.004147 -0.002455 -0.004007 0.020976 21 C 1 XY 0.000000 -0.000442 -0.003894 -0.001449 0.007282 22 C 1 XZ 0.000000 -0.001067 -0.001301 0.003825 -0.024605 23 C 1 YZ 0.000000 -0.001439 -0.005429 0.001837 -0.014047 24 H 2 S -0.000603 -0.022040 0.004250 -0.004704 0.017021 25 H 2 S 0.046951 0.027074 -0.005220 0.005778 -0.045232 26 H 2 S -0.413575 -0.551333 0.106308 -0.117660 0.411201 27 H 2 S -1.603328 4.635995 -0.893912 0.989372 1.823585 28 H 2 X -0.008216 0.003466 -0.000668 0.000740 0.006545 29 H 2 Y -0.000000 0.000365 0.003219 0.001197 0.003529 30 H 2 Z -0.000000 0.000882 0.001076 -0.003161 -0.011924 31 H 3 S -0.000603 0.001905 -0.020734 0.009613 -0.025632 32 H 3 S 0.046952 -0.002339 0.025470 -0.011809 0.068115 33 H 3 S -0.413577 0.047649 -0.518669 0.240470 -0.619225 34 H 3 S -1.603340 -0.400687 4.361335 -2.022031 -2.746143 35 H 3 X 0.002739 -0.003124 -0.001488 0.000278 0.001056 36 H 3 Y 0.005657 0.000769 -0.001176 0.003235 0.014957 37 H 3 Z 0.005291 0.001260 -0.003035 -0.001255 -0.001235 38 H 4 S -0.000603 0.007927 0.015904 0.014496 -0.030211 39 H 4 S 0.046952 -0.009737 -0.019538 -0.017808 0.080282 40 H 4 S -0.413578 0.198302 0.397855 0.362632 -0.729828 41 H 4 S -1.603347 -1.667493 -3.345447 -3.049251 -3.236656 42 H 4 X 0.002739 -0.002506 0.002272 0.000779 0.002044 43 H 4 Y -0.007411 -0.001836 -0.001198 -0.002828 -0.014117 44 H 4 Z 0.002253 0.001552 0.002419 -0.001937 -0.006558 45 H 5 S -0.000603 0.012207 0.000580 -0.019406 0.038822 46 H 5 S 0.046952 -0.014995 -0.000712 0.023839 -0.103166 47 H 5 S -0.413580 0.305372 0.014506 -0.485440 0.937858 48 H 5 S -1.603359 -2.567819 -0.121979 4.081913 4.159235 49 H 5 X 0.002739 -0.002067 0.000700 -0.002700 -0.012857 50 H 5 Y 0.001754 0.001168 0.003257 -0.000078 -0.001837 51 H 5 Z -0.007545 -0.002569 0.000912 0.002325 0.011161 11 12 13 14 15 0.1533 0.1533 0.1889 0.3116 0.3116 A A A A A 1 C 1 S -0.000000 0.000000 0.036389 -0.000000 0.000000 2 C 1 S -0.000000 0.000000 0.064654 -0.000001 0.000001 3 C 1 X -0.003234 0.010765 -0.000000 0.126045 -0.068125 4 C 1 Y -0.011301 -0.002196 0.000000 0.053326 0.130701 5 C 1 Z -0.002131 -0.004692 0.000000 0.060826 0.026586 6 C 1 S -0.000000 -0.000002 -0.159045 0.000000 -0.000001 7 C 1 X -0.010578 0.035215 0.000001 0.074477 -0.040253 8 C 1 Y -0.036969 -0.007183 -0.000000 0.031509 0.077228 9 C 1 Z -0.006970 -0.015348 -0.000000 0.035941 0.015709 10 C 1 S -0.000000 0.000003 -0.417298 0.000017 -0.000017 11 C 1 X -0.035009 0.116546 -0.000005 1.308711 -0.707338 12 C 1 Y -0.122355 -0.023771 0.000001 0.553674 1.357055 13 C 1 Z -0.023067 -0.050795 0.000004 0.631544 0.276041 14 C 1 S 0.000001 0.000090 14.955617 0.000034 -0.000058 15 C 1 X 1.027654 -3.421123 -0.000019 -0.901403 0.487192 16 C 1 Y 3.591574 0.697781 0.000000 -0.381357 -0.934705 17 C 1 Z 0.677115 1.491013 0.000001 -0.434996 -0.190128 18 C 1 XX -0.012786 0.042564 0.001832 -0.026377 0.014256 19 C 1 YY -0.008991 -0.015011 0.001832 0.015163 -0.016321 20 C 1 ZZ 0.021777 -0.027554 0.001832 0.011213 0.002066 21 C 1 XY 0.025800 0.005012 0.000000 0.006443 0.015791 22 C 1 XZ 0.004864 0.010711 0.000000 0.007349 0.003212 23 C 1 YZ 0.032603 0.015074 -0.000000 0.013632 0.020166 24 H 2 S -0.013601 0.045279 -0.018662 -0.027804 0.015028 25 H 2 S 0.036144 -0.120325 0.164880 0.025186 -0.013613 26 H 2 S -0.328580 1.093853 -1.441931 -2.563763 1.385685 27 H 2 S -1.457182 4.851033 -2.711572 2.914895 -1.575448 28 H 2 X -0.005230 0.017410 0.003538 -0.028742 0.015535 29 H 2 Y 0.012503 0.002429 -0.000000 0.001849 0.004531 30 H 2 Z 0.002357 0.005190 -0.000000 0.002109 0.000922 31 H 3 S 0.043036 0.003975 -0.018662 0.026009 0.018620 32 H 3 S -0.114364 -0.010562 0.164880 -0.023558 -0.016867 33 H 3 S 1.039667 0.096024 -1.441934 2.398202 1.716885 34 H 3 S 4.610708 0.425883 -2.711583 -2.726702 -1.952020 35 H 3 X -0.005712 -0.012768 -0.001179 -0.005955 -0.009753 36 H 3 Y -0.006685 0.000657 -0.002436 -0.019478 -0.010737 37 H 3 Z -0.015590 0.003533 -0.002279 -0.017839 -0.013359 38 H 4 S -0.035887 -0.018011 -0.018662 0.002337 -0.029407 39 H 4 S 0.095365 0.047864 0.164880 -0.002117 0.026637 40 H 4 S -0.866947 -0.435119 -1.441936 0.215534 -2.711567 41 H 4 S -3.844745 -1.929633 -2.711586 -0.245071 3.082990 42 H 4 X 0.011323 -0.008022 -0.001179 0.003442 0.009312 43 H 4 Y -0.008458 -0.008091 0.003192 0.004360 -0.027059 44 H 4 Z 0.008731 0.008389 -0.000971 0.001345 0.010527 45 H 5 S 0.006452 -0.031243 -0.018662 -0.000543 -0.004239 46 H 5 S -0.017145 0.083030 0.164880 0.000492 0.003840 47 H 5 S 0.155862 -0.754796 -1.441939 -0.050019 -0.390944 48 H 5 S 0.691217 -3.347350 -2.711590 0.056864 0.444507 49 H 5 X 0.002185 -0.005166 -0.001179 0.004585 -0.000679 50 H 5 Y 0.011611 0.006748 -0.000755 0.001987 0.005609 51 H 5 Z 0.006194 -0.013388 0.003249 0.001516 -0.003715 16 17 18 19 20 0.3116 0.3836 0.5519 0.5519 0.5519 A A A A A 1 C 1 S 0.000000 -0.048567 -0.000000 -0.000000 -0.000000 2 C 1 S 0.000001 -0.101221 -0.000000 -0.000000 -0.000000 3 C 1 X -0.043615 -0.000001 0.002260 0.002640 0.012891 4 C 1 Y -0.050042 0.000000 -0.004994 0.012273 -0.001638 5 C 1 Z 0.134253 0.000001 0.012173 0.004545 -0.003066 6 C 1 S -0.000001 -0.035771 -0.000000 -0.000000 -0.000000 7 C 1 X -0.025771 0.000000 -0.013006 -0.015195 -0.074183 8 C 1 Y -0.029569 -0.000000 0.028742 -0.070626 0.009428 9 C 1 Z 0.079327 -0.000001 -0.070056 -0.026154 0.017642 10 C 1 S -0.000019 4.609974 -0.000015 -0.000006 0.000031 11 C 1 X -0.452858 -0.000024 -0.266586 -0.311446 -1.520487 12 C 1 Y -0.519585 0.000002 0.589101 -1.447598 0.193232 13 C 1 Z 1.393942 0.000013 -1.435896 -0.536077 0.361574 14 C 1 S -0.000080 15.417242 -0.000017 -0.000002 0.000084 15 C 1 X 0.311911 -0.000046 0.318226 0.371776 1.815016 16 C 1 Y 0.357878 0.000003 -0.703212 1.728006 -0.230662 17 C 1 Z -0.960113 0.000018 1.714036 0.639918 -0.431612 18 C 1 XX 0.009128 -0.085884 -0.007329 -0.008563 -0.041803 19 C 1 YY 0.015505 -0.085885 0.032526 -0.005459 0.017836 20 C 1 ZZ -0.024631 -0.085885 -0.025198 0.014022 0.023967 21 C 1 XY -0.006046 0.000000 -0.009351 0.022979 -0.003067 22 C 1 XZ 0.016221 0.000000 0.022793 0.008509 -0.005740 23 C 1 YZ 0.007897 0.000000 0.010160 0.032776 -0.008495 24 H 2 S 0.009621 -0.037686 0.011600 0.013552 0.066158 25 H 2 S -0.008716 0.070599 0.286049 0.334183 1.631470 26 H 2 S 0.887165 -3.671676 -0.256871 -0.300097 -1.465082 27 H 2 S -1.008636 -2.109829 -0.293786 -0.343229 -1.675678 28 H 2 X 0.009946 -0.020637 -0.015325 -0.017904 -0.087407 29 H 2 Y -0.001735 0.000000 0.004143 -0.010182 0.001359 30 H 2 Z 0.004655 0.000000 -0.010100 -0.003771 0.002543 31 H 3 S 0.008266 -0.037686 -0.026456 -0.062910 -0.006131 32 H 3 S -0.007488 0.070601 -0.652392 -1.551354 -0.151198 33 H 3 S 0.762149 -3.671713 0.585864 1.393130 0.135755 34 H 3 S -0.866511 -2.109857 0.670059 1.593364 0.155279 35 H 3 X -0.004793 0.006879 -0.012101 -0.026506 -0.013064 36 H 3 Y -0.008513 0.014210 -0.016979 -0.060408 -0.003536 37 H 3 Z -0.001685 0.013291 -0.029855 -0.050750 -0.002036 38 H 4 S 0.014874 -0.037686 -0.044125 0.045902 -0.025321 39 H 4 S -0.013474 0.070603 -1.088117 1.131930 -0.624435 40 H 4 S 1.371445 -3.671736 0.977146 -1.016476 0.560720 41 H 4 S -1.559265 -2.109865 1.117585 -1.162583 0.641338 42 H 4 X -0.007416 0.006879 -0.018930 0.015551 -0.020482 43 H 4 Y 0.014242 -0.018615 0.050295 -0.058191 0.027844 44 H 4 Z -0.000204 0.005660 -0.024132 0.010828 -0.005511 45 H 5 S -0.032759 -0.037685 0.058981 0.003457 -0.034705 46 H 5 S 0.029676 0.070605 1.454464 0.085245 -0.855837 47 H 5 S -3.020684 -3.671770 -1.306109 -0.076548 0.768513 48 H 5 S 3.434454 -2.109878 -1.493852 -0.087551 0.879018 49 H 5 X 0.011493 0.006879 0.020923 -0.000854 -0.024109 50 H 5 Y 0.006594 0.004406 0.018743 -0.009325 -0.007232 51 H 5 Z -0.031173 -0.018952 -0.072904 -0.007451 0.039499 21 22 23 24 25 0.8697 0.8822 0.8822 0.8822 0.9737 A A A A A 1 C 1 S 0.000056 -0.000000 -0.000001 -0.000001 0.111927 2 C 1 S 0.016868 0.000000 0.000000 0.000000 0.141389 3 C 1 X -0.000025 0.176774 0.154879 0.100403 0.000002 4 C 1 Y 0.000003 0.135696 -0.203291 0.074679 -0.000000 5 C 1 Z 0.000019 0.125120 0.001655 -0.222844 -0.000002 6 C 1 S 0.552488 0.000016 0.000049 0.000073 -1.932564 7 C 1 X -0.000100 0.744129 0.651965 0.422649 0.000011 8 C 1 Y 0.000013 0.571212 -0.855752 0.314362 -0.000002 9 C 1 Z 0.000074 0.526694 0.006968 -0.938066 -0.000011 10 C 1 S -3.881105 -0.000100 -0.000297 -0.000436 6.234480 11 C 1 X 0.000230 -1.478311 -1.295213 -0.839646 -0.000026 12 C 1 Y -0.000028 -1.134787 1.700063 -0.624520 0.000004 13 C 1 Z -0.000165 -1.046346 -0.013842 1.863583 0.000021 14 C 1 S 7.816976 0.000212 0.000528 0.000740 5.285514 15 C 1 X -0.000127 0.716154 0.627453 0.406756 -0.000017 16 C 1 Y 0.000015 0.549739 -0.823581 0.302544 0.000000 17 C 1 Z 0.000086 0.506895 0.006707 -0.902797 0.000003 18 C 1 XX 0.078922 -0.047719 -0.041803 -0.027093 -0.348524 19 C 1 YY 0.078913 0.025963 0.045716 -0.028394 -0.348523 20 C 1 ZZ 0.078908 0.021763 -0.003890 0.055521 -0.348523 21 C 1 XY 0.000000 0.021150 -0.031685 0.011639 0.000000 22 C 1 XZ 0.000003 0.019501 0.000258 -0.034732 0.000000 23 C 1 YZ 0.000004 0.040612 -0.034463 -0.018340 -0.000000 24 H 2 S 0.040429 -0.045593 -0.039944 -0.025893 0.055342 25 H 2 S 1.506873 -0.401041 -0.351303 -0.227661 0.299585 26 H 2 S -1.148971 1.646183 1.442254 0.934921 -2.461963 27 H 2 S -1.208815 -1.664634 -1.458513 -0.945570 -0.514004 28 H 2 X -0.029971 -0.043958 -0.038515 -0.024970 0.040506 29 H 2 Y 0.000000 0.026628 -0.039893 0.014655 0.000000 30 H 2 Z 0.000003 0.024553 0.000325 -0.043730 0.000000 31 H 3 S 0.040424 0.060082 -0.022510 -0.015119 0.055342 32 H 3 S 1.506842 0.528551 -0.197935 -0.132886 0.299588 33 H 3 S -1.148794 -2.169299 0.812764 0.545924 -2.461982 34 H 3 S -1.209020 2.193471 -0.821996 -0.552237 -0.514018 35 H 3 X 0.009988 0.000144 0.043337 0.028399 -0.013502 36 H 3 Y 0.020640 -0.044729 -0.013153 0.032618 -0.027891 37 H 3 Z 0.019309 -0.042191 0.025335 -0.026928 -0.026089 38 H 4 S 0.040421 -0.007520 0.060731 -0.024504 0.055342 39 H 4 S 1.506820 -0.066120 0.534323 -0.215440 0.299594 40 H 4 S -1.148681 0.271512 -2.192754 0.884764 -2.462002 41 H 4 S -1.209143 -0.274609 2.217095 -0.894863 -0.514014 42 H 4 X 0.009989 0.039014 -0.004524 0.033795 -0.013502 43 H 4 Y -0.027043 0.014926 0.054595 -0.023479 0.036538 44 H 4 Z 0.008228 0.028111 -0.028407 -0.032135 -0.011111 45 H 5 S 0.040416 -0.006965 0.001733 0.065529 0.055343 46 H 5 S 1.506785 -0.061241 0.015322 0.576570 0.299602 47 H 5 S -1.148505 0.251482 -0.062539 -2.365986 -2.462034 48 H 5 S -1.209336 -0.254360 0.063080 2.392200 -0.514009 49 H 5 X 0.009991 0.038695 0.029399 -0.017972 -0.013501 50 H 5 Y 0.006403 0.029194 -0.040530 -0.009473 -0.008648 51 H 5 Z -0.027538 0.013519 0.003064 0.060061 0.037198 26 27 28 29 30 1.2039 1.2039 1.7400 1.7400 1.7400 A A A A A 1 C 1 S -0.000000 -0.000000 0.000000 0.000000 0.000000 2 C 1 S -0.000000 -0.000000 0.000000 0.000000 0.000000 3 C 1 X -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 4 C 1 Y 0.000000 -0.000000 -0.000001 0.000001 0.000002 5 C 1 Z 0.000000 0.000000 -0.000000 -0.000002 -0.000001 6 C 1 S 0.000004 0.000006 -0.000000 -0.000000 -0.000000 7 C 1 X -0.000001 -0.000002 0.000001 0.000002 0.000000 8 C 1 Y 0.000005 -0.000001 0.000001 -0.000000 -0.000003 9 C 1 Z 0.000002 0.000002 0.000001 0.000001 0.000001 10 C 1 S -0.000019 -0.000029 -0.000000 -0.000000 0.000000 11 C 1 X 0.000001 0.000001 -0.000001 -0.000001 -0.000000 12 C 1 Y -0.000001 -0.000000 -0.000019 0.000011 0.000035 13 C 1 Z -0.000001 0.000000 -0.000008 -0.000041 -0.000010 14 C 1 S -0.000012 -0.000018 -0.000000 -0.000000 0.000000 15 C 1 X -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 16 C 1 Y -0.000000 0.000000 0.000011 -0.000007 -0.000020 17 C 1 Z -0.000000 -0.000000 0.000005 0.000024 0.000006 18 C 1 XX 0.000000 0.000001 0.000001 0.000001 0.000000 19 C 1 YY 0.057986 -0.218897 -0.000003 0.000015 0.000011 20 C 1 ZZ -0.057984 0.218900 0.000002 -0.000016 -0.000011 21 C 1 XY 0.336691 -0.152900 0.000006 -0.000004 -0.000010 22 C 1 XZ 0.152899 0.336692 0.000002 0.000013 0.000003 23 C 1 YZ -0.252762 -0.066956 0.000009 0.000008 -0.000009 24 H 2 S -0.000000 -0.000000 0.000000 0.000001 0.000000 25 H 2 S 0.000003 0.000004 -0.000001 -0.000002 -0.000000 26 H 2 S 0.000004 0.000006 0.000001 0.000002 0.000000 27 H 2 S 0.000002 0.000003 -0.000000 -0.000000 -0.000000 28 H 2 X -0.000000 -0.000000 0.000000 0.000000 0.000000 29 H 2 Y 0.281844 -0.127992 0.589680 -0.192264 -0.159038 30 H 2 Z 0.127992 0.281845 0.211417 0.601749 0.056438 31 H 3 S -0.000000 0.000000 0.000002 0.000002 -0.000002 32 H 3 S 0.000005 0.000003 -0.000019 -0.000019 0.000018 33 H 3 S 0.000002 0.000007 0.000005 0.000005 -0.000004 34 H 3 S 0.000003 0.000002 0.000011 0.000012 -0.000011 35 H 3 X -0.276495 -0.093389 0.542181 0.255162 -0.073153 36 H 3 Y 0.003729 0.224449 -0.281897 0.131373 -0.344791 37 H 3 Z 0.139122 -0.191627 0.020767 -0.272514 0.406480 38 H 4 S 0.000001 0.000000 -0.000002 0.000003 0.000004 39 H 4 S -0.000001 0.000004 0.000016 -0.000023 -0.000035 40 H 4 S 0.000008 0.000007 -0.000005 0.000006 0.000009 41 H 4 S 0.000000 0.000002 -0.000009 0.000013 0.000021 42 H 4 X 0.219125 -0.192757 -0.473917 0.338473 0.158927 43 H 4 Y 0.014645 -0.132819 -0.232901 0.092746 -0.116407 44 H 4 Z -0.218150 -0.202541 -0.189995 -0.106323 -0.575954 45 H 5 S 0.000000 0.000001 -0.000000 -0.000006 -0.000002 46 H 5 S 0.000001 0.000001 0.000004 0.000045 0.000017 47 H 5 S 0.000006 0.000009 -0.000001 -0.000013 -0.000005 48 H 5 S 0.000001 0.000002 -0.000002 -0.000025 -0.000010 49 H 5 X 0.057370 0.286146 -0.068264 -0.593634 -0.085775 50 H 5 Y -0.300219 0.036362 -0.074867 -0.031864 0.620208 51 H 5 Z -0.048965 0.112322 -0.042182 -0.222881 0.113045 31 32 33 34 35 1.8133 1.8133 1.8133 2.2183 2.2183 A A A A A 1 C 1 S -0.000000 0.000000 0.000000 -0.000000 -0.000000 2 C 1 S 0.000000 0.000000 0.000000 -0.000000 -0.000000 3 C 1 X -0.060023 0.010526 0.011091 0.056858 0.046797 4 C 1 Y -0.005958 -0.057476 0.022304 0.077786 -0.228052 5 C 1 Z -0.014082 -0.020547 -0.056709 -0.222500 -0.067769 6 C 1 S -0.000001 -0.000001 -0.000002 0.000007 0.000004 7 C 1 X -0.129509 0.022714 0.023934 -0.131766 -0.108448 8 C 1 Y -0.012855 -0.124019 0.048131 -0.180259 0.528474 9 C 1 Z -0.030384 -0.044335 -0.122375 0.515615 0.157043 10 C 1 S 0.000016 -0.000012 -0.000019 -0.000006 -0.000004 11 C 1 X -1.239745 0.217416 0.229085 0.189101 0.155638 12 C 1 Y -0.123062 -1.187144 0.460686 0.258709 -0.758472 13 C 1 Z -0.290857 -0.424395 -1.171311 -0.740013 -0.225390 14 C 1 S 0.000018 -0.000002 -0.000001 -0.000003 -0.000001 15 C 1 X 0.825945 -0.144847 -0.152622 -0.031681 -0.026075 16 C 1 Y 0.081987 0.790903 -0.306921 -0.043347 0.127080 17 C 1 Z 0.193775 0.282742 0.780357 0.123990 0.037763 18 C 1 XX -0.835365 0.146498 0.154360 -0.199449 -0.164155 19 C 1 YY 0.487880 -0.274646 0.493854 -0.449695 0.309908 20 C 1 ZZ 0.347486 0.128146 -0.648217 0.649150 -0.145749 21 C 1 XY 0.047875 0.461845 -0.179226 0.157537 -0.461868 22 C 1 XZ 0.113155 0.165106 0.455689 -0.450622 -0.137251 23 C 1 YZ 0.153695 0.653474 0.211581 -0.230796 -0.628570 24 H 2 S -0.283344 0.049690 0.052357 -0.091359 -0.075193 25 H 2 S 1.700939 -0.298293 -0.314301 0.260413 0.214332 26 H 2 S -0.675747 0.118506 0.124867 -0.271609 -0.223546 27 H 2 S -0.788706 0.138317 0.145742 0.142639 0.117398 28 H 2 X 0.119371 -0.020934 -0.022057 -0.092327 -0.075989 29 H 2 Y 0.027718 0.267374 -0.103754 -0.211390 0.619751 30 H 2 Z 0.065508 0.095585 0.263799 0.604665 0.184168 31 H 3 S 0.156628 0.232729 0.082464 -0.113738 -0.297370 32 H 3 S -0.940252 -1.397080 -0.495032 0.324198 0.847624 33 H 3 S 0.373536 0.555035 0.196673 -0.338142 -0.884080 34 H 3 S 0.435975 0.647799 0.229535 0.177588 0.464298 35 H 3 X 0.249773 -0.092748 -0.067113 -0.180325 -0.194653 36 H 3 Y -0.033129 0.176973 -0.135794 -0.264702 0.480364 37 H 3 Z 0.008600 0.011034 0.233857 0.554798 0.053795 38 H 4 S 0.087311 -0.234703 0.150954 -0.180345 0.325726 39 H 4 S -0.524138 1.408943 -0.906179 0.514058 -0.928456 40 H 4 S 0.208220 -0.559740 0.360015 -0.536169 0.968388 41 H 4 S 0.243032 -0.653299 0.420173 0.281589 -0.508572 42 H 4 X 0.262811 -0.004818 -0.080000 -0.195438 -0.053259 43 H 4 Y 0.072154 0.147939 -0.026940 -0.100651 0.419742 44 H 4 Z 0.052000 0.131899 0.240471 0.570991 0.244981 45 H 5 S 0.039404 -0.047715 -0.285776 0.385438 0.046835 46 H 5 S -0.236555 0.286443 1.715534 -1.098673 -0.133500 47 H 5 S 0.093966 -0.113793 -0.681542 1.145925 0.139240 48 H 5 S 0.109690 -0.132819 -0.795451 -0.601813 -0.073123 49 H 5 X 0.271824 -0.039994 0.002171 -0.067055 -0.116545 50 H 5 Y 0.022972 0.273145 -0.069350 -0.155381 0.626555 51 H 5 Z 0.085932 0.070868 0.115754 0.363719 0.154891 36 37 38 39 40 2.2183 2.6539 2.6539 2.7081 2.7912 A A A A A 1 C 1 S 0.000000 -0.000001 -0.000001 -0.074951 0.000003 2 C 1 S 0.000000 -0.000004 -0.000002 -0.206581 0.000009 3 C 1 X -0.231016 0.000001 0.000001 0.000001 0.049782 4 C 1 Y -0.027051 -0.000001 0.000000 -0.000001 -0.024082 5 C 1 Z -0.068491 0.000002 0.000000 -0.000007 -0.064169 6 C 1 S -0.000004 0.000012 0.000008 0.676667 -0.000053 7 C 1 X 0.535356 0.000001 0.000001 0.000059 1.118860 8 C 1 Y 0.062686 0.000010 -0.000023 -0.000011 -0.541220 9 C 1 Z 0.158714 -0.000021 -0.000011 -0.000062 -1.442518 10 C 1 S 0.000013 0.000014 0.000010 0.917739 -0.000068 11 C 1 X -0.768319 0.000004 0.000002 0.000026 0.490149 12 C 1 Y -0.089969 0.000004 -0.000013 -0.000006 -0.237098 13 C 1 Z -0.227791 -0.000008 -0.000006 -0.000034 -0.631906 14 C 1 S -0.000010 0.000134 0.000091 5.351843 -0.000195 15 C 1 X 0.128722 -0.000002 -0.000002 -0.000036 -0.378776 16 C 1 Y 0.015074 -0.000004 0.000012 0.000005 0.183225 17 C 1 Z 0.038167 0.000009 0.000006 0.000030 0.488331 18 C 1 XX 0.810370 -0.000008 -0.000005 -0.263412 0.373413 19 C 1 YY -0.494261 -0.622900 0.164894 -0.263427 -0.003949 20 C 1 ZZ -0.316112 0.622895 -0.164897 -0.263479 -0.369445 21 C 1 XY -0.054786 -0.435237 0.957990 -0.000002 0.104284 22 C 1 XZ -0.138709 0.957992 0.435236 -0.000009 0.277941 23 C 1 YZ -0.184134 -0.190403 -0.719267 0.000035 0.362958 24 H 2 S 0.371201 -0.000014 -0.000009 -0.693744 0.468026 25 H 2 S -1.058075 0.000023 0.000016 1.075893 -1.875935 26 H 2 S 1.103563 -0.000036 -0.000024 -1.539062 0.601877 27 H 2 S -0.579547 -0.000015 -0.000010 -0.704731 0.275042 28 H 2 X 0.375128 0.000006 0.000004 0.269184 0.929912 29 H 2 Y 0.073514 0.243897 -0.536834 0.000004 0.095848 30 H 2 Z 0.186125 -0.536838 -0.243896 0.000024 0.255461 31 H 3 S -0.224537 -0.000010 0.000006 -0.693760 0.388511 32 H 3 S 0.640017 0.000013 -0.000027 1.075948 -1.557181 33 H 3 S -0.667543 -0.000030 -0.000004 -1.539088 0.499632 34 H 3 S 0.350575 -0.000018 -0.000005 -0.704749 0.228293 35 H 3 X 0.576848 0.177804 0.526712 -0.089742 -0.510270 36 H 3 Y -0.031727 -0.427557 -0.007182 -0.185324 -0.548884 37 H 3 Z 0.087692 0.365066 -0.264961 -0.173348 -0.347600 38 H 4 S -0.114709 -0.000005 -0.000024 -0.693771 -0.194679 39 H 4 S 0.326966 -0.000001 0.000054 1.076014 0.780439 40 H 4 S -0.341028 -0.000022 -0.000041 -1.539105 -0.250318 41 H 4 S 0.179098 -0.000017 -0.000019 -0.704770 -0.114401 42 H 4 X 0.601770 0.367243 -0.417346 -0.089718 -0.041688 43 H 4 Y 0.143945 0.253023 -0.027858 0.242753 -0.327526 44 H 4 Z 0.164713 0.385748 0.415618 -0.073821 0.384178 45 H 5 S -0.031949 -0.000031 -0.000014 -0.693788 -0.661742 46 H 5 S 0.091070 0.000070 0.000028 1.076117 2.652581 47 H 5 S -0.094985 -0.000057 -0.000029 -1.539132 -0.850950 48 H 5 S 0.049880 -0.000023 -0.000015 -0.704802 -0.388835 49 H 5 X 0.620549 -0.545060 -0.109375 -0.089680 0.333585 50 H 5 Y 0.068872 -0.069360 0.571879 -0.057443 0.436367 51 H 5 Z 0.206097 -0.213983 0.093241 0.247091 -1.209402 41 42 43 44 45 2.7912 2.7912 2.9708 2.9708 2.9708 A A A A A 1 C 1 S -0.000001 -0.000000 -0.000000 0.000000 0.000000 2 C 1 S -0.000001 -0.000001 -0.000001 0.000000 0.000001 3 C 1 X -0.011442 -0.067603 0.424250 -0.757831 0.131629 4 C 1 Y -0.081121 -0.004007 0.676236 0.439118 0.348582 5 C 1 Z 0.021556 -0.050921 0.366525 0.067025 -0.795490 6 C 1 S 0.000008 0.000001 0.000001 -0.000000 -0.000001 7 C 1 X -0.257141 -1.519074 -0.154655 0.276241 -0.047969 8 C 1 Y -1.823340 -0.089981 -0.246486 -0.160053 -0.127050 9 C 1 Z 0.484674 -1.144490 -0.133603 -0.024420 0.289935 10 C 1 S 0.000012 0.000017 -0.000001 -0.000011 0.000010 11 C 1 X -0.112649 -0.665492 0.341600 -0.610201 0.105992 12 C 1 Y -0.798746 -0.039425 0.544512 0.353584 0.280685 13 C 1 Z 0.212306 -0.501364 0.295128 0.053973 -0.640544 14 C 1 S 0.000031 0.000015 0.000027 0.000042 -0.000071 15 C 1 X 0.087052 0.514271 -0.126379 0.225754 -0.039215 16 C 1 Y 0.617258 0.030466 -0.201455 -0.130817 -0.103848 17 C 1 Z -0.164069 0.387445 -0.109189 -0.019970 0.236989 18 C 1 XX -0.085820 -0.506991 0.448923 -0.801910 0.139290 19 C 1 YY -0.317965 0.449183 -0.116600 0.570055 0.556276 20 C 1 ZZ 0.403782 0.057804 -0.332334 0.231854 -0.695551 21 C 1 XY 0.351323 0.017340 -0.413143 -0.268277 -0.212964 22 C 1 XZ -0.093384 0.220524 -0.223927 -0.040950 0.485998 23 C 1 YZ 0.301131 0.216362 -0.652779 -0.330398 0.201762 24 H 2 S -0.107562 -0.635402 -0.367371 0.656209 -0.113963 25 H 2 S 0.431134 2.546938 0.076613 -0.136797 0.023721 26 H 2 S -0.138321 -0.817086 -0.459856 0.821400 -0.142648 27 H 2 S -0.063210 -0.373404 0.365744 -0.653336 0.113490 28 H 2 X -0.213718 -1.262582 0.338084 -0.603929 0.104908 29 H 2 Y 0.322902 0.015936 0.145827 0.094693 0.075168 30 H 2 Z -0.085831 0.202681 0.079041 0.014451 -0.171537 31 H 3 S 0.430424 0.546032 0.730036 0.080440 -0.197787 32 H 3 S -1.725303 -2.188704 -0.152174 -0.016734 0.041197 33 H 3 S 0.553495 0.702159 0.913818 0.100689 -0.247574 34 H 3 S 0.252929 0.320868 -0.726849 -0.080111 0.196948 35 H 3 X -0.300306 -0.169714 0.254849 -0.145418 -0.015882 36 H 3 Y -0.391488 -0.890314 0.483267 0.131889 -0.016274 37 H 3 Z -0.754016 -0.644990 0.394668 0.049246 -0.257054 38 H 4 S -0.707716 0.309153 -0.318682 -0.545801 -0.423186 39 H 4 S 2.836748 -1.239211 0.066423 0.113783 0.088169 40 H 4 S -0.910094 0.397550 -0.398913 -0.683209 -0.529717 41 H 4 S -0.415859 0.181668 0.317289 0.543405 0.421369 42 H 4 X 0.614168 0.020615 0.020179 -0.285557 -0.066323 43 H 4 Y -1.215833 0.688124 0.338805 0.425189 0.331448 44 H 4 Z 0.382053 -0.001722 0.020356 -0.086046 -0.249456 45 H 5 S 0.384835 -0.219790 -0.044000 -0.190861 0.734970 46 H 5 S -1.542564 0.880974 0.009177 0.039789 -0.153173 47 H 5 S 0.494881 -0.282648 -0.055079 -0.238914 0.920007 48 H 5 S 0.226124 -0.129138 0.043802 0.190018 -0.731767 49 H 5 X -0.263674 0.445610 0.081647 -0.206135 0.192857 50 H 5 Y 0.124859 0.129026 0.139513 0.067335 0.180499 51 H 5 Z 0.766016 -0.283814 0.106161 0.132111 -0.624653 46 47 48 49 50 3.2567 3.6345 4.2516 4.2516 4.2516 A A A A A 1 C 1 S 0.074831 -0.136455 -0.000000 -0.000000 -0.000000 2 C 1 S 0.185580 -0.614539 -0.000001 -0.000000 -0.000002 3 C 1 X 0.000002 0.000004 -0.732981 -0.103654 -0.914146 4 C 1 Y -0.000001 -0.000001 -0.059827 -1.160957 0.179610 5 C 1 Z -0.000005 -0.000003 -0.918053 0.158409 0.718149 6 C 1 S -2.046840 0.865911 0.000007 -0.000000 -0.000018 7 C 1 X 0.000006 -0.000005 2.256862 0.319155 2.814693 8 C 1 Y -0.000001 -0.000000 0.184201 3.574629 -0.553023 9 C 1 Z -0.000007 -0.000002 2.826719 -0.487758 -2.211222 10 C 1 S -3.191540 2.622123 -0.000004 -0.000000 0.000004 11 C 1 X 0.000013 0.000000 -0.144335 -0.020411 -0.180007 12 C 1 Y -0.000001 0.000000 -0.011780 -0.228609 0.035367 13 C 1 Z -0.000007 0.000000 -0.180780 0.031195 0.141414 14 C 1 S 4.353113 1.545932 0.000011 0.000003 0.000035 15 C 1 X -0.000011 -0.000010 0.061772 0.008735 0.077038 16 C 1 Y 0.000001 0.000001 0.005041 0.097839 -0.015136 17 C 1 Z 0.000005 0.000004 0.077370 -0.013351 -0.060521 18 C 1 XX -0.276862 -2.034521 0.959843 0.135736 1.197077 19 C 1 YY -0.276850 -2.034504 -1.103079 0.726027 -0.188924 20 C 1 ZZ -0.276851 -2.034500 0.143226 -0.861766 -1.008196 21 C 1 XY 0.000001 0.000001 -0.045231 -0.877762 0.135797 22 C 1 XZ 0.000005 0.000003 -0.694108 0.119771 0.542976 23 C 1 YZ 0.000001 -0.000003 -0.670732 -0.853924 0.634631 24 H 2 S -0.484665 0.155536 -0.578417 -0.081797 -0.721382 25 H 2 S 2.400498 0.885832 -1.184408 -0.167493 -1.477152 26 H 2 S -0.800671 -0.963474 0.403235 0.057023 0.502896 27 H 2 S -0.649196 -0.117579 -0.222407 -0.031452 -0.277379 28 H 2 X -1.026086 -0.637730 1.011004 0.142971 1.260888 29 H 2 Y -0.000000 -0.000000 -0.011165 -0.216657 0.033519 30 H 2 Z -0.000000 -0.000001 -0.171326 0.029562 0.134020 31 H 3 S -0.484667 0.155529 0.691897 0.577572 -0.222119 32 H 3 S 2.400493 0.885824 1.416790 1.182686 -0.454818 33 H 3 S -0.800667 -0.963473 -0.482352 -0.402649 0.154839 34 H 3 S -0.649207 -0.117591 0.266039 0.222079 -0.085411 35 H 3 X 0.342028 0.212575 0.320877 0.362698 -0.317520 36 H 3 Y 0.706507 0.439103 0.934207 0.572502 -0.269969 37 H 3 Z 0.660831 0.410716 0.712925 0.767709 -0.149843 38 H 4 S -0.484660 0.155531 0.348933 -0.833424 0.212871 39 H 4 S 2.400494 0.885825 0.714505 -1.706577 0.435905 40 H 4 S -0.800662 -0.963476 -0.243257 0.581009 -0.148410 41 H 4 S -0.649214 -0.117594 0.134166 -0.320455 0.081843 42 H 4 X 0.342029 0.212575 0.094018 -0.570620 -0.029792 43 H 4 Y -0.925555 -0.575242 -0.635741 1.275129 -0.347517 44 H 4 Z 0.281433 0.174916 0.018584 -0.424047 0.249889 45 H 5 S -0.484650 0.155534 -0.462420 0.337649 0.730649 46 H 5 S 2.400495 0.885827 -0.946869 0.691389 1.496132 47 H 5 S -0.800653 -0.963480 0.322364 -0.235386 -0.509368 48 H 5 S -0.649225 -0.117599 -0.177804 0.129827 0.280928 49 H 5 X 0.342032 0.212574 -0.442660 0.203996 0.312694 50 H 5 Y 0.219046 0.136140 -0.207052 -0.073635 0.343035 51 H 5 Z -0.942277 -0.585633 0.671318 -0.585724 -1.197418 51 27.7278 A 1 C 1 S -2.116709 2 C 1 S 2.574640 3 C 1 X 0.000000 4 C 1 Y 0.000000 5 C 1 Z 0.000000 6 C 1 S -1.011692 7 C 1 X -0.000002 8 C 1 Y 0.000000 9 C 1 Z 0.000000 10 C 1 S -1.127605 11 C 1 X 0.000001 12 C 1 Y -0.000000 13 C 1 Z -0.000001 14 C 1 S -0.480313 15 C 1 X 0.000003 16 C 1 Y -0.000000 17 C 1 Z -0.000001 18 C 1 XX 0.707541 19 C 1 YY 0.707540 20 C 1 ZZ 0.707540 21 C 1 XY -0.000000 22 C 1 XZ -0.000000 23 C 1 YZ 0.000000 24 H 2 S -0.025971 25 H 2 S -0.098044 26 H 2 S 0.324180 27 H 2 S 0.031678 28 H 2 X 0.055383 29 H 2 Y 0.000000 30 H 2 Z 0.000000 31 H 3 S -0.025971 32 H 3 S -0.098044 33 H 3 S 0.324181 34 H 3 S 0.031682 35 H 3 X -0.018461 36 H 3 Y -0.038134 37 H 3 Z -0.035669 38 H 4 S -0.025971 39 H 4 S -0.098044 40 H 4 S 0.324183 41 H 4 S 0.031683 42 H 4 X -0.018461 43 H 4 Y 0.049957 44 H 4 Z -0.015191 45 H 5 S -0.025971 46 H 5 S -0.098045 47 H 5 S 0.324185 48 H 5 S 0.031684 49 H 5 X -0.018461 50 H 5 Y -0.011823 51 H 5 Z 0.050859 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 97.66% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -80.1931249298 TWO ELECTRON ENERGY = 26.2979852696 NUCLEAR REPULSION ENERGY = 13.6865347080 ------------------ TOTAL ENERGY = -40.2086049522 ELECTRON-ELECTRON POTENTIAL ENERGY = 26.2979852696 NUCLEUS-ELECTRON POTENTIAL ENERGY = -120.4587402820 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 13.6865347080 ------------------ TOTAL POTENTIAL ENERGY = -80.4742203045 TOTAL KINETIC ENERGY = 40.2656153523 VIRIAL RATIO (V/T) = 1.9985841418 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.999497 1.301331 1.057921 1.057922 1.057922 2 0.000126 0.174666 0.581710 0.008109 0.116741 3 0.000126 0.174666 0.004834 0.324196 0.377530 4 0.000126 0.174667 0.054837 0.551243 0.100479 5 0.000126 0.174669 0.300698 0.058530 0.347328 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.10322 1.04589 2 C 1 S 0.89014 0.91029 3 C 1 X 0.20454 0.19827 4 C 1 Y 0.20454 0.19837 5 C 1 Z 0.20454 0.19835 6 C 1 S 0.69448 0.36080 7 C 1 X 0.51909 0.47964 8 C 1 Y 0.51909 0.48124 9 C 1 Z 0.51909 0.48095 10 C 1 S 0.52637 0.23263 11 C 1 X 0.32855 0.35199 12 C 1 Y 0.32855 0.35253 13 C 1 Z 0.32855 0.35243 14 C 1 S 0.09888 0.04190 15 C 1 X -0.00947 0.04778 16 C 1 Y -0.00947 0.04780 17 C 1 Z -0.00947 0.04780 18 C 1 XX 0.00606 0.14465 19 C 1 YY 0.00352 0.14105 20 C 1 ZZ 0.00352 0.14105 21 C 1 XY 0.00507 0.00880 22 C 1 XZ 0.00507 0.00879 23 C 1 YZ 0.01014 0.01763 24 H 2 S 0.26999 0.27417 25 H 2 S 0.52153 0.42428 26 H 2 S 0.06404 0.14973 27 H 2 S -0.00041 0.02444 28 H 2 X 0.01667 0.03089 29 H 2 Y 0.00477 0.01367 30 H 2 Z 0.00477 0.01367 31 H 3 S 0.26999 0.27137 32 H 3 S 0.52153 0.42168 33 H 3 S 0.06404 0.14960 34 H 3 S -0.00041 0.02444 35 H 3 X 0.00609 0.01516 36 H 3 Y 0.01041 0.02132 37 H 3 Z 0.00970 0.02029 38 H 4 S 0.26999 0.27265 39 H 4 S 0.52153 0.42287 40 H 4 S 0.06404 0.14966 41 H 4 S -0.00041 0.02444 42 H 4 X 0.00609 0.01529 43 H 4 Y 0.01445 0.02737 44 H 4 Z 0.00566 0.01478 45 H 5 S 0.26999 0.27287 46 H 5 S 0.52153 0.42307 47 H 5 S 0.06404 0.14967 48 H 5 S -0.00041 0.02444 49 H 5 X 0.00609 0.01531 50 H 5 Y 0.00531 0.01433 51 H 5 Z 0.01481 0.02791 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.8516244 2 0.4057423 0.5841714 3 0.4057421 -0.0361872 0.5841724 4 0.4057420 -0.0361872 -0.0361875 0.5841724 5 0.4057419 -0.0361871 -0.0361878 -0.0361880 0.5841724 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.474593 -0.474593 6.290642 -0.290642 2 H 0.881352 0.118648 0.930843 0.069157 3 H 0.881352 0.118648 0.923853 0.076147 4 H 0.881352 0.118648 0.927061 0.072939 5 H 0.881351 0.118649 0.927601 0.072399 ------------------------------- 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 1.070 0.975 1 3 1.070 0.975 1 4 1.070 0.975 1 5 1.070 0.975 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.900 3.900 0.000 2 H 0.923 0.923 0.000 3 H 0.923 0.923 -0.000 4 H 0.923 0.923 0.000 5 H 0.923 0.923 -0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -1.452048 8.639449 -0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000005 0.000001 0.000004 0.000006 ...... END OF PROPERTY EVALUATION ...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 90.14% --------------------------------------------- 1ST AND 2ND INTEGRAL DERIVATIVE CONTRIBUTIONS --------------------------------------------- ...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 82.24% ---------------------------------------------- TWO ELECTRON INTEGRAL DERIVATIVE CONTRIBUTIONS ---------------------------------------------- 38700 WORDS REQUIRED, 999999 WORDS AVAILABLE THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS 61065 CPU 0: STEP CPU TIME= 0.22 TOTAL CPU TIME= 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 96.59% ...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 96.59% ------------------------------------------- COUPLED-PERTURBED CLOSED SHELL HARTREE-FOCK ------------------------------------------- THE CPHF HAS 230 INDEPENDENT ORBITAL ROTATIONS. SOLVING FOR 15 NUCLEAR RESPONSES AND 0 ELECTRIC FIELD RESPONSES -FA- WILL USE 9429 WORDS, -TA- WILL USE 41241 WORDS, -FCK- WILL USE 83086 WORDS, -WXY- AND -YA- WILL USE 95436 WORDS, THERE ARE 999999 WORDS OF REPLICATED MEMORY AVAILABLE. TIME FOR -FA- = 0.000 TIME FOR -TA- = 0.000 TIME FOR -FCK- = 0.000 PRECONDITIONED CONJUGATE GRADIENT SOLVER CONV. TOLERANCE=5.00E-05 ITER RESPONSE ERROR IMPROVED 1 2.30808E-01 15 2 8.16873E-02 15 3 1.38833E-02 15 4 1.85779E-03 15 5 3.27684E-04 15 6 3.60682E-05 15 THE CPHF HAS CONVERGED AFTER 6 ITERATIONS. IT REQUIRED 90 FOCK-LIKE BUILDS TO FIND THE 15 SYMMETRY UNIQUE RESPONSES. TIME FOR -YA- = 0.031 ...... DONE WITH CPHF CONTRIBUTIONS ...... CPU 0: STEP CPU TIME= 0.03 TOTAL CPU TIME= 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 94.25% --------------- ENERGY GRADIENT --------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.000000017 0.000000328 0.000001938 2 H -0.010590549 -0.000000005 -0.000000031 3 H 0.003529844 0.007292109 0.006821079 4 H 0.003530133 -0.009554185 0.002905643 5 H 0.003530589 0.002261753 -0.009728629 ------------------------------- CARTESIAN FORCE CONSTANT MATRIX ------------------------------- 1 2 C H X Y Z X Y Z 1 C X 0.629770-0.000001-0.000003-0.369815-0.000000-0.000000 Y-0.000001 0.629768-0.000002 0.000000-0.051255 0.000000 Z-0.000003-0.000002 0.629772 0.000000 0.000000-0.051255 2 H X-0.369815 0.000000 0.000000 0.399152-0.000000-0.000000 Y-0.000000-0.051255 0.000000-0.000000 0.048415 0.000000 Z-0.000000 0.000000-0.051255-0.000000 0.000000 0.048415 3 H X-0.086652-0.073116-0.068389-0.009779-0.027218-0.025459 Y-0.073115-0.202285-0.141266 0.000348 0.001099 0.002277 Z-0.068389-0.141266-0.183389 0.000326 0.002277 0.000795 4 H X-0.086652 0.095786-0.029126-0.009779 0.035657-0.010842 Y 0.095785-0.310456 0.078816-0.000456 0.002843-0.001271 Z-0.029126 0.078816-0.075220 0.000139-0.001271-0.000949 5 H X-0.086652-0.022669 0.097518-0.009779-0.008439 0.036301 Y-0.022669-0.065772 0.062453 0.000108-0.001102-0.001007 Z 0.097517 0.062453-0.319908-0.000464-0.001007 0.002995 3 4 H H X Y Z X Y Z 3 H X 0.087386 0.080501 0.075296 0.004522 0.008738 0.010536 Y 0.080501 0.214700 0.155535-0.012489-0.021086-0.022724 Z 0.075296 0.155535 0.193895 0.005602 0.008095 0.008679 4 H X 0.004522-0.012489 0.005602 0.087386-0.105460 0.032067 Y 0.008738-0.021086 0.008095-0.105460 0.333796-0.086777 Z 0.010536-0.022724 0.008679 0.032067-0.086777 0.074801 5 H X 0.004522 0.004756-0.012835 0.004522 0.001393-0.013617 Y 0.011096 0.007573-0.024641-0.013493-0.005097 0.031956 Z 0.008015 0.006178-0.019980 0.002299 0.001137-0.007310 5 H X Y Z 5 H X 0.087386 0.024959-0.107367 Y 0.024959 0.064398-0.068761 Z-0.107367-0.068761 0.344203 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z C D/DX 0.242001953 0.000001208 0.000007090 D/DY 0.000001201 0.241992074 0.000006925 D/DZ 0.000007086 0.000006929 0.241979989 H D/DX -0.847058094 -0.000000361 -0.000002107 D/DY -0.000000623 0.332805801 -0.000001277 D/DZ -0.000003681 -0.000001278 0.332808032 H D/DX 0.201723840 -0.270792244 -0.253288273 D/DY -0.270799471 -0.226557667 -0.523219810 D/DZ -0.253292549 -0.523214681 -0.156565924 H D/DX 0.201724306 0.354748391 -0.107871644 D/DY 0.354761595 -0.627200839 0.291917044 D/DZ -0.107866541 0.291892371 0.244067435 H D/DX 0.201725042 -0.083956995 0.361154935 D/DY -0.083952112 0.279055461 0.231285008 D/DZ 0.361167402 0.231306444 -0.662191729 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ******************************************************* * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES * * THE VIBRATIONAL ANALYSIS IS NOT VALID !!! * ******************************************************* ATOMIC WEIGHTS (AMU) 1 C 12.00000 2 H 1.00782 3 H 1.00782 4 H 1.00782 5 H 1.00782 MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. ANALYZING SYMMETRY OF NORMAL MODES... FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2, REDUCED MASSES IN AMU. ******************************************************* * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES * * THE VIBRATIONAL ANALYSIS IS NOT VALID !!! * ******************************************************* 1 2 3 4 5 FREQUENCY: 370.62 370.61 370.59 0.01 0.00 SYMMETRY: A A A A A REDUCED MASS: 1.00783 1.00783 1.00783 3.20627 3.20627 IR INTENSITY: 0.00000 0.00000 0.00000 0.00000 0.00000 1 C X -0.00000003 -0.00000046 0.00000031 0.00063272 0.24971850 Y -0.00000218 -0.00000042 -0.00000123 0.24952148 -0.00081714 Z 0.00000142 0.00000099 -0.00000040 0.01080163 0.00424875 2 H X -0.00000001 -0.00000027 0.00000020 0.00063270 0.24971826 Y -0.03579856 0.25262560 0.55405940 0.24952493 -0.00081715 Z -0.02376721 -0.55517104 0.25159834 0.01080184 0.00424881 3 H X -0.03995668 -0.18360670 0.54354015 0.00063603 0.24971782 Y -0.37994872 -0.07981536 -0.21201386 0.24951702 -0.00081693 Z 0.42688908 0.18036205 -0.05465545 0.01080457 0.00424881 4 H X 0.02577152 -0.38015296 -0.43077342 0.00062847 0.24971781 Y -0.15496271 -0.08233915 -0.19632783 0.24951865 -0.00081731 Z -0.54093739 0.19121634 -0.12213692 0.01079784 0.00424884 5 H X 0.01418549 0.56376542 -0.11277062 0.00063351 0.24971770 Y 0.57071061 -0.09047750 -0.14573073 0.24952307 -0.00081715 Z 0.13782159 0.18360685 -0.07481157 0.01080230 0.00424851 TRANS. SAYVETZ X -0.00000000 -0.00000000 0.00000000 0.01014320 4.00330976 Y -0.00002556 -0.00001156 -0.00002792 4.00015141 -0.01309978 Z 0.00002311 0.00002623 -0.00001047 0.17316418 0.06811300 TOTAL 0.00003446 0.00002866 0.00002982 4.00391059 4.00391059 ROT. SAYVETZ X -3.30657228 0.03708277 -0.23054759 -0.00002180 0.00000038 Y 0.12916469 3.01694142 -1.36724847 -0.00000104 -0.00000041 Z -0.19453590 1.37283198 3.01089864 0.00002370 -0.00000008 TOTAL 3.31480738 3.31481196 3.31481993 0.00003221 0.00000057 6 7 8 9 10 FREQUENCY: 0.00 1422.46 1422.46 1422.47 1657.16 SYMMETRY: A A A A A REDUCED MASS: 3.20627 1.17874 1.17874 1.17874 1.00783 IR INTENSITY: 0.00000 0.31805 0.31808 0.31808 0.00000 1 C X -0.00428009 -0.01912897 -0.03878723 -0.10639961 0.00000050 Y -0.01078926 -0.09472870 0.06461575 -0.00652449 -0.00000006 Z 0.24948611 -0.06206327 -0.08666976 0.04275276 0.00000024 2 H X -0.00428012 -0.01446473 -0.02932967 -0.08045616 0.00000059 Y -0.01078935 0.45878565 -0.31294542 0.03160080 -0.24293849 Z 0.24948960 0.30058339 0.41976041 -0.20705445 0.43478804 3 H X -0.00427721 -0.11559528 0.14257893 0.49212020 -0.11274594 Y -0.01078664 0.02862638 -0.40646236 -0.01630284 0.35938634 Z 0.24948172 -0.10177375 0.33228090 -0.25186572 -0.32587077 4 H X -0.00427861 0.20845185 0.01056750 0.48198546 -0.33839222 Y -0.01078835 0.14539194 0.16680825 0.12178117 -0.21492323 Z 0.24948720 0.39587930 0.27387063 -0.23448344 -0.29556527 5 H X -0.00428458 0.14937428 0.33801769 0.37323678 0.45113164 Y -0.01079247 0.49511820 -0.21677189 -0.05939246 0.09847559 Z 0.24948363 0.14429016 0.00605388 0.18435243 0.18664605 TRANS. SAYVETZ X -0.06861560 0.00000078 0.00000158 0.00000433 -0.00000000 Y -0.17296564 0.00000373 -0.00000276 0.00000069 -0.00000055 Z 3.99958433 0.00000238 0.00000388 -0.00000144 0.00000094 TOTAL 4.00391059 0.00000449 0.00000502 0.00000461 0.00000109 ROT. SAYVETZ X 0.00001920 0.00001404 -0.00001041 0.00000126 0.00000648 Y -0.00002405 -0.00000740 -0.00001428 -0.00001032 -0.00002091 Z -0.00000102 0.00000667 -0.00000485 0.00000344 -0.00000989 TOTAL 0.00003079 0.00001721 0.00001833 0.00001095 0.00002402 11 12 13 14 15 FREQUENCY: 1657.17 3269.04 3383.32 3383.33 3383.35 SYMMETRY: A A A A A REDUCED MASS: 1.00783 1.00783 1.10186 1.10186 1.10186 IR INTENSITY: 0.00000 0.00000 0.92913 0.92913 0.92913 1 C X -0.00000042 -0.00000553 -0.06582756 0.05241498 0.02614272 Y 0.00000063 0.00000154 -0.04399152 -0.07020804 0.02999293 Z 0.00000028 0.00000972 -0.03867158 -0.00935509 -0.07861925 2 H X -0.00000050 0.49810982 0.61345041 -0.48842159 -0.24356667 Y -0.43479027 0.00000036 -0.00855368 -0.01365107 0.00583172 Z -0.24293949 0.00000220 -0.00751939 -0.00181884 -0.01528628 3 H X 0.45583707 -0.16603801 0.23182015 0.12718140 0.07250865 Y -0.03601222 -0.34297174 0.49674157 0.22800856 0.14510882 Z -0.19742624 -0.32079778 0.46510996 0.22421796 0.11498676 4 H X -0.32555599 -0.16601870 -0.03541812 -0.23791765 0.13160777 Y -0.00570650 0.44925490 0.05265438 0.65774801 -0.33655228 Z 0.37687958 -0.13660376 -0.02613092 -0.20597294 0.08882301 5 H X -0.13027559 -0.16598710 -0.02605431 -0.02493890 -0.27182692 Y 0.47650071 -0.10630183 -0.01704260 -0.03615009 -0.17150906 Z 0.06348235 0.45728366 0.02899642 0.09496328 0.74758268 TRANS. SAYVETZ X 0.00000000 0.00000019 0.00000059 -0.00000047 -0.00000023 Y -0.00000081 0.00000006 0.00000022 0.00000022 -0.00000011 Z -0.00000043 0.00000007 0.00000020 -0.00000002 0.00000024 TOTAL 0.00000092 0.00000021 0.00000066 0.00000052 0.00000035 ROT. SAYVETZ X 0.00000940 0.00000000 -0.00000055 -0.00000148 0.00000154 Y 0.00000391 -0.00000007 0.00000038 0.00000005 0.00000177 Z -0.00000379 0.00000006 -0.00000044 -0.00000086 0.00000072 TOTAL 0.00001087 0.00000010 0.00000080 0.00000171 0.00000245 REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939). NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO SUM ON I M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K) MODE FREQ(CM**-1) SYMMETRY RED. MASS IR INTENS. 1 370.622 A 1.007825 0.000000 2 370.612 A 1.007825 0.000000 3 370.591 A 1.007825 0.000000 4 0.010 A 3.206268 0.000000 5 0.004 A 3.206268 0.000000 6 0.002 A 3.206268 0.000000 7 1422.461 A 1.178744 0.318048 8 1422.463 A 1.178744 0.318077 9 1422.466 A 1.178743 0.318076 10 1657.164 A 1.007825 0.000000 11 1657.166 A 1.007825 0.000000 12 3269.043 A 1.007825 0.000000 13 3383.320 A 1.101862 0.929130 14 3383.328 A 1.101862 0.929130 15 3383.348 A 1.101861 0.929126 ------------------------------- THERMOCHEMISTRY AT T= 298.15 K ------------------------------- USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS. P= 1.01325E+05 PASCAL. V= 4.06261E-26 M**3. ALL FREQUENCIES ARE SCALED BY 1.00000 THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2) 10.98795 10.98798 10.98803 THE ROTATIONAL SYMMETRY NUMBER IS 1.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 164.09691 164.09645 164.09566 7 - 15 VIBRATIONAL MODES ARE USED IN THERMOCHEMISTRY. THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.047843 HARTREE/MOLECULE 10500.379605 CM**-1/MOLECULE 30.022122 KCAL/MOL 125.612558 KJ/MOL Q LN Q ELEC. 1.00000E+00 0.000000 TRANS. 2.52294E+06 14.740935 ROT. 4.12305E+02 6.021763 VIB. 1.00382E+00 0.003808 TOT. 1.04419E+09 20.766507 E H G CV CP S KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 3.718 6.197 -36.542 12.472 20.786 143.348 ROT. 3.718 3.718 -14.928 12.472 12.472 62.539 VIB. 125.679 125.679 125.603 1.589 1.589 0.255 TOTAL 133.116 135.595 74.134 26.532 34.846 206.143 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 66.727 J/MOL E H G CV CP S KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 0.889 1.481 -8.734 2.981 4.968 34.261 ROT. 0.889 0.889 -3.568 2.981 2.981 14.947 VIB. 30.038 30.038 30.020 0.380 0.380 0.061 TOTAL 31.816 32.408 17.718 6.341 8.329 49.269 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 15.948 CAL/MOL ******************************************************* * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES * * THE VIBRATIONAL ANALYSIS IS NOT VALID !!! * ******************************************************* ......END OF NORMAL COORDINATE ANALYSIS...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 93.36% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY 19:40:49 08-FEB-2024 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.265625 + 0.062500 = 0.328125 1: 0.265625 + 0.046875 = 0.312500 2: 0.265625 + 0.062500 = 0.328125 3: 0.281250 + 0.046875 = 0.328125 4: 0.296875 + 0.031250 = 0.328125 5: 0.296875 + 0.031250 = 0.328125 6: 0.046875 + 0.265625 = 0.312500 7: 0.031250 + 0.328125 = 0.359375 8: 0.078125 + 0.265625 = 0.343750 9: 0.062500 + 0.265625 = 0.328125 10: 0.093750 + 0.281250 = 0.375000 11: 0.062500 + 0.312500 = 0.375000 ---------------------------------------- Disk usage (in bytes) ======================================== 08/02/2024 19:38 502 Efreq.F05 08/02/2024 19:40 1,440,128 Efreq.F08 08/02/2024 19:40 1,980,176 Efreq.F08.001 08/02/2024 19:40 1,260,112 Efreq.F08.002 08/02/2024 19:40 1,980,176 Efreq.F08.003 08/02/2024 19:40 1,800,160 Efreq.F08.004 08/02/2024 19:40 1,800,160 Efreq.F08.005 08/02/2024 19:40 7,460,160 Efreq.F10 08/02/2024 19:40 159,240 Efreq.F18 08/02/2024 19:40 16,286 Efreq.GMS.ENV 08/02/2024 19:40 119 Efreq.processes.mpd ---------------------------------------- Local date and time ======================================== 08/02/2024 - 19:40:49.05