----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:29:03 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 192663648 480335152 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 exam30.inp to your run's scratch directory... cp tests/standard/exam30.inp /mnt/disk2/nikita/scr/exam30.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam30 -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 exam30 ****************************************************** * 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 13:29:03 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM30. INPUT CARD>! Test of water EFP ... formamide/three water complex INPUT CARD>! INPUT CARD>! FINAL E= -169.0085355753 after 12 iterations INPUT CARD>! RMS gradient=0.008157643 INPUT CARD>! INPUT CARD>! The geometry below combines a computed gas phase INPUT CARD>! structure for formamide, with three waters located INPUT CARD>! in a cylic fashion whose positions approximate the INPUT CARD>! minimum structure of W.Chen and M.S.Gordon. This INPUT CARD>! approximate structure lies about 11 mHartree above INPUT CARD>! the actual minimum. INPUT CARD>! INPUT CARD> $contrl scftyp=rhf runtyp=gradient coord=zmt $end INPUT CARD> $system timlim=2 $end INPUT CARD> $basis gbasis=dh npfunc=1 ndfunc=1 $end INPUT CARD> $data INPUT CARD>formamide with three effective fragment waters INPUT CARD>C1 INPUT CARD>C INPUT CARD>O 1 rCO INPUT CARD>N 1 rCN 2 aNCO INPUT CARD>H 3 rNHa 1 aCNHa 2 0.0 INPUT CARD>H 3 rNHb 1 aCNHb 2 180.0 INPUT CARD>H 1 rCH 2 aHCO 4 180.0 INPUT CARD> INPUT CARD>rCO=1.1962565 INPUT CARD>rCN=1.3534065 INPUT CARD>rNHa=0.9948420 INPUT CARD>rNHb=0.9921367 INPUT CARD>rCH=1.0918368 INPUT CARD>aNCO=124.93384 INPUT CARD>aCNHa=119.16000 INPUT CARD>aCNHb=121.22477 INPUT CARD>aHCO=122.30822 INPUT CARD> $end INPUT CARD> $efrag INPUT CARD>coord=int INPUT CARD>fragname=H2ORHF INPUT CARD>O1 4 1.926 3 175.0 1 180.0 INPUT CARD>H2 7 0.9438636 4 117.4 3 -175.0 INPUT CARD>H3 7 0.9438636 8 106.70327 4 95.0 INPUT CARD>fragname=H2ORHF INPUT CARD>O1 8 1.901 7 175.0 4 0.0 INPUT CARD>H2 10 0.9438636 8 110.0 4 -5.0 INPUT CARD>H3 10 0.9438636 11 106.70327 8 -95.0 INPUT CARD>fragname=H2ORHF INPUT CARD>H2 2 1.951 1 150.0 3 0.0 INPUT CARD>O1 13 0.9438636 2 177.0 3 0.0 INPUT CARD>H3 14 0.9438636 13 106.70327 3 140.0 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=DH IGAUSS= 0 POLAR=DUNNING NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 1 DIFFS= F BASNAM= RUN TITLE --------- formamide with three effective fragment waters THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 YOUR FULLY SUBSTITUTED Z-MATRIX IS C O 1 1.1962565 N 1 1.3534065 2 124.9338 H 3 0.9948420 1 119.1600 2 0.0000 0 H 3 0.9921367 1 121.2248 2 180.0000 0 H 1 1.0918368 2 122.3082 4 180.0000 0 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 6.718 IYY= 43.796 IZZ= 50.514 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 0.1759674408 -0.7579407580 0.0000000000 O 8.0 2.1225314592 0.3914883614 0.0000000000 N 7.0 -2.1512332554 0.3028552188 0.0000000000 H 1.0 -2.3038148032 2.1766319100 0.0000000000 H 1.0 -3.7006001102 -0.7528846935 0.0000000000 H 1.0 0.1130755541 -2.8202543872 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 O 3 N 4 H 5 H 1 C 0.0000000 1.1962565 * 1.3534065 * 2.0331040 * 2.0513931 * 2 O 1.1962565 * 0.0000000 2.2620654 * 2.5256383 * 3.1404096 3 N 1.3534065 * 2.2620654 * 0.0000000 0.9948420 * 0.9921367 * 4 H 2.0331040 * 2.5256383 * 0.9948420 * 0.0000000 1.7174290 * 5 H 2.0513931 * 3.1404096 0.9921367 * 1.7174290 * 0.0000000 6 H 1.0918368 * 2.0048210 * 2.0413425 * 2.9373023 * 2.2955645 * 6 H 1 C 1.0918368 * 2 O 2.0048210 * 3 N 2.0413425 * 4 H 2.9373023 * 5 H 2.2955645 * 6 H 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) C 1 S 1 4233.0000000 0.001219999687 1 S 2 634.9000000 0.009341997607 1 S 3 146.1000000 0.045451988358 1 S 4 42.5000000 0.154656960385 1 S 5 14.1900000 0.358865908077 1 S 6 5.1480000 0.438631887645 1 S 7 1.9670000 0.145917962623 2 S 8 5.1480000 -0.168366956056 2 S 9 0.4962000 1.060090723318 3 S 10 0.1533000 1.000000000000 4 P 11 18.1600000 0.018538999809 4 P 12 3.9860000 0.115435998814 4 P 13 1.1430000 0.386187996031 4 P 14 0.3594000 0.640113993421 5 P 15 0.1146000 1.000000000000 6 D 16 0.7500000 1.000000000000 O 7 S 17 7817.0000000 0.001176000331 7 S 18 1176.0000000 0.008968002523 7 S 19 273.2000000 0.042868012059 7 S 20 81.1700000 0.143930040487 7 S 21 27.1800000 0.355630100037 7 S 22 9.5320000 0.461248129747 7 S 23 3.4140000 0.140206039439 8 S 24 9.5320000 -0.154153073905 8 S 25 0.9398000 1.056914506712 9 S 26 0.2846000 1.000000000000 10 P 27 35.1800000 0.019580000501 10 P 28 7.9040000 0.124200003180 10 P 29 2.3050000 0.394714010108 10 P 30 0.7171000 0.627376016066 11 P 31 0.2137000 1.000000000000 12 D 32 0.8500000 1.000000000000 N 13 S 33 5909.0000000 0.001189999548 13 S 34 887.5000000 0.009098996542 13 S 35 204.7000000 0.044144983225 13 S 36 59.8400000 0.150463942825 13 S 37 20.0000000 0.356740864442 13 S 38 7.1930000 0.446532830321 13 S 39 2.6860000 0.145602944672 14 S 40 7.1930000 -0.160405033446 14 S 41 0.7000000 1.058215220651 15 S 42 0.2133000 1.000000000000 16 P 43 26.7900000 0.018253998243 16 P 44 5.9560000 0.116460988791 16 P 45 1.7070000 0.390177962446 16 P 46 0.5314000 0.637101938680 17 P 47 0.1654000 1.000000000000 18 D 48 0.8000000 1.000000000000 H 19 S 49 19.2384000 0.032827991019 19 S 50 2.8987200 0.231203936751 19 S 51 0.6534720 0.817225776436 20 S 52 0.1630642 1.000000000000 21 P 53 1.0000000 1.000000000000 H 22 S 54 19.2384000 0.032827991019 22 S 55 2.8987200 0.231203936751 22 S 56 0.6534720 0.817225776436 23 S 57 0.1630642 1.000000000000 24 P 58 1.0000000 1.000000000000 H 25 S 59 19.2384000 0.032827991019 25 S 60 2.8987200 0.231203936751 25 S 61 0.6534720 0.817225776436 26 S 62 0.1630642 1.000000000000 27 P 63 1.0000000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 27 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 60 NUMBER OF ELECTRONS = 24 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 12 NUMBER OF OCCUPIED ORBITALS (BETA ) = 12 TOTAL NUMBER OF ATOMS = 6 THE NUCLEAR REPULSION ENERGY IS 71.8993117329 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=GRADIENT EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMT 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= 2.00 MINUTES, OR 0.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 READING $EFRAG GROUP COORD=INT POSITION=OPTIMIZE POLMETHD=FRGSCF NBUFFMO=0 OBTAINING COORDINATES FOR FRAGMENT 1 NAMED H2ORHF OBTAINING COORDINATES FOR FRAGMENT 2 NAMED H2ORHF OBTAINING COORDINATES FOR FRAGMENT 3 NAMED H2ORHF FINISHED READING $EFRAG GROUP, 3 FRAGMENTS WILL BE USED. SUMMARY OF THE EFFECTIVE FRAGMENT POTENTIAL MODEL CHOSEN -------------------------------------------------------- TOTAL NUMBER OF MULTIPOLE POINTS = 24 (EFP1/EFP2 ELECTROSTATICS) TOTAL NUMBER OF POLARIZABLE POINTS = 15 (EFP1/EFP2 INDUCTION) TOTAL NUMBER OF L-J POINTS = 0 (REPULSION AND DISPERSION) TOTAL NUMBER OF REPULSIVE POINTS = 9 (EFP1 REPULSION/ETC.) THIS IS A -EFP1- TYPE RUN, WITH PAULI REPULSION, CHARGE TRANSFER, AND HIGHER ORDER EFFECTS COLLECTED IN A FITTED REPULSIVE POTENTIAL. OPTIONS FOR EFP SCREENING: ELECTROSTATIC AB INITIO-EFP GAUSSIAN SCREENING IS ON ELECTROSTATIC EFP-EFP SCREENING CHOICE IS GAUSSIAN, FOR CHARGE/CHARGE POLARIZATION EFP-EFP SCREENING IS OFF $EWALD OPTIONS ----------- IFEWLD = F TINFOIL = T BETA = 0.200 ELECTRIC CONST = 1.00 EPSILON = 1.00 CUT_OFF = 0.10E+04 CUTLIST = 1000.00 LEVEL = 1 KMAX = 10 EWLDPL = F MULTIPOLE COORDINATES, ELECTRONIC AND NUCLEAR CHARGES X Y Z ELEC. NUC. ZO1 -2.9142530618 5.7646874391 0.0000000000 8.00000 0.0 ZH2 -1.4967496057 6.8384751383 -0.1380151426 1.00000 0.0 ZH3 -3.2649025827 5.5998127911 1.7410472465 1.00000 0.0 O1 -2.9142530618 5.7646874391 0.0000000000 -8.21083 0.0 H2 -1.4967496057 6.8384751383 -0.1380151426 -0.55665 0.0 H3 -3.2649025827 5.5998127911 1.7410472465 -0.55665 0.0 B12 -2.2055015842 6.3015810753 -0.0690079477 -0.33793 0.0 B13 -3.0895780728 5.6822499017 0.8705232468 -0.33793 0.0 ZO1 1.5354531675 8.7429616248 -0.4274864385 8.00000 0.0 ZH2 2.9467066283 7.6529734974 -0.3865743080 1.00000 0.0 ZH3 1.1535425232 9.0228278017 -2.1471385642 1.00000 0.0 O1 1.5354531675 8.7429616248 -0.4274864385 -8.21083 0.0 H2 2.9467066283 7.6529734974 -0.3865743080 -0.55665 0.0 H3 1.1535425232 9.0228278017 -2.1471385642 -0.55665 0.0 B12 2.2410796562 8.1979677513 -0.4070299790 -0.33793 0.0 B13 1.3444976037 8.8828949035 -1.2873121071 -0.33793 0.0 ZO1 4.7287261325 5.1994071897 0.0000000000 8.00000 0.0 ZH2 3.9345815954 3.6023102281 0.0000000000 1.00000 0.0 ZH3 6.1288005668 5.0757557725 1.0981284790 1.00000 0.0 O1 4.7287261325 5.1994071897 0.0000000000 -8.21083 0.0 H2 3.9345815954 3.6023102281 0.0000000000 -0.55665 0.0 H3 6.1288005668 5.0757557725 1.0981284790 -0.55665 0.0 B12 4.3316537217 4.4008591129 -0.0000002579 -0.33793 0.0 B13 5.4287632074 5.1375818852 0.5490639816 -0.33793 0.0 CHARGE SCREENING PARAMETERS (COEF AND ZETA) ICHGP= 3 AI-FRAGMENT SCREENING= 1 FRAGMENT-FRAGMENT SCREENING= 1 GAUSSIAN DAMPING EXPONENTIAL DAMPING ZO1 3.17107 0.30798 3.17107 0.30798 ZH2 -0.74355 0.22035 -0.74355 0.22035 ZH3 -0.74355 0.22035 -0.74355 0.22035 O1 3.06389 0.30817 3.06389 0.30817 H2 -1.50149 0.23358 -1.50149 0.23358 H3 -1.50149 0.23358 -1.50149 0.23358 B12 1.99014 0.44003 1.99014 0.44003 B13 1.99014 0.44003 1.99014 0.44003 ZO1 3.17107 0.30798 3.17107 0.30798 ZH2 -0.74355 0.22035 -0.74355 0.22035 ZH3 -0.74355 0.22035 -0.74355 0.22035 O1 3.06389 0.30817 3.06389 0.30817 H2 -1.50149 0.23358 -1.50149 0.23358 H3 -1.50149 0.23358 -1.50149 0.23358 B12 1.99014 0.44003 1.99014 0.44003 B13 1.99014 0.44003 1.99014 0.44003 ZO1 3.17107 0.30798 3.17107 0.30798 ZH2 -0.74355 0.22035 -0.74355 0.22035 ZH3 -0.74355 0.22035 -0.74355 0.22035 O1 3.06389 0.30817 3.06389 0.30817 H2 -1.50149 0.23358 -1.50149 0.23358 H3 -1.50149 0.23358 -1.50149 0.23358 B12 1.99014 0.44003 1.99014 0.44003 B13 1.99014 0.44003 1.99014 0.44003 SCREENING FOR POLARIZATION WITH EXPONENTIAL FORMULA OFF SCREENING FOR POLARIZATION WITH TANG-TOENNIS FORMULA OFF DIPOLE MOMENTS AND THE SECOND MOMENT TENSOR X Y Z XX/XY YY/XZ ZZ/YZ O1 0.21821 0.18591 0.32788 -4.06954 -4.28821 -3.87024 0.35825 -0.20531 -0.11630 H2 0.04641 0.03454 -0.01505 -0.27269 -0.27764 -0.28144 0.00931 0.00106 0.00101 H3 -0.01969 -0.01177 0.05520 -0.28268 -0.28360 -0.26548 0.00155 -0.00114 0.00027 B12 -0.14310 -0.10833 0.01514 -0.13063 -0.14175 -0.14264 0.01959 -0.00365 -0.00197 B13 0.03634 0.01738 -0.17555 -0.14637 -0.15114 -0.11751 0.00738 -0.00712 -0.00312 O1 0.21054 -0.16570 -0.34337 -4.06752 -4.26639 -3.89408 -0.37484 0.18414 -0.13643 H2 0.04641 -0.03575 0.01188 -0.27288 -0.27766 -0.28122 -0.00923 -0.00182 0.00143 H3 -0.02063 0.01546 -0.05393 -0.28266 -0.28354 -0.26557 -0.00164 0.00136 -0.00088 B12 -0.14249 0.11004 -0.00534 -0.13081 -0.14123 -0.14298 -0.01989 0.00213 -0.00153 B13 0.03949 -0.02898 0.17332 -0.14621 -0.15049 -0.11832 -0.00795 0.00713 -0.00517 O1 0.12394 -0.35196 0.22461 -3.95480 -3.98709 -4.28610 0.26586 0.35147 -0.01234 H2 -0.03343 -0.04909 -0.00677 -0.28094 -0.26755 -0.28328 0.00546 0.00087 -0.00234 H3 0.04860 0.00599 0.03428 -0.27389 -0.28098 -0.27689 -0.00218 0.00901 -0.00306 B12 0.08102 0.16086 0.00078 -0.14085 -0.12317 -0.15101 0.01420 0.00652 -0.00182 B13 -0.14165 0.01133 -0.11066 -0.12976 -0.14432 -0.14095 0.00217 0.01935 -0.00295 THE THIRD MOMENT TENSOR XXX/XYY YYY/YYZ ZZZ/XZZ XXY/YZZ XXZ/XYZ O1 0.47799 0.41930 0.71076 0.12238 0.25754 0.15267 0.25718 0.18493 0.15316 0.00395 H2 0.03940 0.03280 -0.02160 0.00333 -0.00660 0.01009 -0.00694 0.01637 0.01207 0.00041 H3 -0.02534 -0.01599 0.03724 -0.00512 0.01897 -0.00845 0.01976 -0.00489 -0.00393 -0.00077 B12 -0.42048 -0.31730 0.06879 -0.10564 0.02133 -0.14002 0.02078 -0.14137 -0.10622 0.00080 B13 0.12368 0.06269 -0.51216 0.02356 -0.17142 0.04228 -0.17119 0.04084 0.02114 -0.00019 O1 0.46051 -0.37160 -0.74985 -0.10652 -0.26691 0.14613 -0.26661 0.18027 -0.14121 0.00117 H2 0.03968 -0.03430 0.01825 -0.00388 0.00624 0.01001 0.00617 0.01643 -0.01264 -0.00017 H3 -0.02628 0.01995 -0.03620 0.00636 -0.01830 -0.00865 -0.01892 -0.00497 0.00387 -0.00104 B12 -0.41907 0.32350 -0.03982 0.10778 -0.01177 -0.13965 -0.01128 -0.14087 0.10867 0.00090 B13 0.13273 -0.09674 0.50454 -0.03490 0.16870 0.04537 0.16865 0.04383 -0.03238 -0.00005 O1 0.26357 -0.78142 0.50914 -0.25976 0.15103 0.12086 0.17933 0.07879 -0.27430 0.00003 H2 -0.03826 -0.03461 -0.01073 -0.01354 -0.00329 -0.00546 -0.00445 -0.01343 -0.01732 0.00015 H3 0.04384 0.01173 0.03149 0.00493 0.00330 0.01760 0.01166 0.01114 0.00499 0.00121 B12 0.25378 0.46648 0.01472 0.15595 0.00745 0.08376 0.00521 0.08569 0.15543 -0.00025 B13 -0.42168 0.01132 -0.32236 0.00399 -0.10764 -0.14270 -0.10696 -0.14003 0.00534 -0.00058 POLARIZABLE POINTS AND THE POLARIZABILITY TENSOR X Y Z XX/YZ YY/YX ZZ/ZX XY/ZY XZ LMO1 -2.9142 5.7648 0.0002 0.00140 0.00137 0.00148 0.00007 0.00007 0.00006 0.00007 0.00007 0.00006 LMO2 -3.0810 5.6939 0.9558 0.77359 0.75044 2.89802 -0.02512 -0.25515 -0.07013 -0.04217 -0.54406 -0.29065 LMO3 -2.1405 6.3527 -0.0437 2.17650 1.58774 0.65781 1.04683 -0.23552 -0.18738 1.06389 0.05339 0.03314 LMO4 -3.3555 6.0302 -0.2402 1.28696 0.65983 1.22192 0.00621 -0.08960 -0.12180 0.37963 0.15656 -0.47319 LMO5 -2.7622 5.2528 -0.1943 0.83589 1.16331 1.16951 0.48297 -0.19977 -0.04405 0.10955 -0.44592 0.30733 LMO1 1.5356 8.7429 -0.4276 0.00139 0.00136 0.00149 -0.00006 -0.00007 0.00006 -0.00006 -0.00007 0.00006 LMO2 1.3514 8.8768 -1.3733 0.78980 0.78274 2.84950 0.00027 0.29476 -0.20950 0.00281 0.58268 -0.43195 LMO3 2.3052 8.1482 -0.4369 2.16253 1.60808 0.65144 -1.06171 0.13718 -0.10718 -1.06426 -0.15074 0.11527 LMO4 1.0967 8.4654 -0.1966 1.28248 0.70332 1.18292 -0.02566 0.08601 -0.14910 -0.37553 -0.18622 -0.50545 LMO5 1.6952 9.2401 -0.2034 0.84346 1.15054 1.17472 -0.48689 0.17429 -0.04407 -0.13702 0.44652 0.31229 LMO1 4.7288 5.1992 0.0001 0.00137 0.00149 0.00139 -0.00003 0.00005 -0.00009 -0.00003 0.00005 -0.00009 LMO2 5.4846 5.1017 0.6045 2.11041 0.68329 1.62834 -0.05444 1.01485 -0.21166 -0.33316 1.11898 -0.00224 LMO3 4.3176 4.3180 0.0204 1.12161 2.56892 0.73151 0.73886 -0.02445 0.09874 1.01758 -0.12858 -0.11068 LMO4 4.9284 5.2925 -0.5238 1.02026 0.94276 1.20569 0.27888 0.35766 -0.39785 0.49710 0.06484 0.03821 LMO5 4.3649 5.5727 0.2262 1.26356 1.28631 0.61884 0.09115 0.12340 0.38838 -0.12707 0.41621 -0.04768 -------------- ------------------ REP POINTS REP PARAMETERS -------------- ------------------ X Y Z COEF N ZETA O1 -2.91425 5.76469 0.00000 -0.00016 0 0.01886 1.24695 0 0.41986 H2 -1.49675 6.83848 -0.13802 0.00044 0 0.06432 0.11726 0 0.69633 H3 -3.26490 5.59981 1.74105 0.00044 0 0.06432 0.11726 0 0.69633 O1 1.53545 8.74296 -0.42749 -0.00016 0 0.01886 1.24695 0 0.41986 H2 2.94671 7.65297 -0.38657 0.00044 0 0.06432 0.11726 0 0.69633 H3 1.15354 9.02283 -2.14714 0.00044 0 0.06432 0.11726 0 0.69633 O1 4.72873 5.19941 0.00000 -0.00016 0 0.01886 1.24695 0 0.41986 H2 3.93458 3.60231 0.00000 0.00044 0 0.06432 0.11726 0 0.69633 H3 6.12880 5.07576 1.09813 0.00044 0 0.06432 0.11726 0 0.69633 THERE ARE 1 FRAGMENT TYPES, AND 1 FRAGMENT-FRAGMENT INTERACTIONS. REPULSIVE FIT FOR FRAGMENT PAIR H2ORHF-H2ORHF (COEF,EXPONENT) O1 -O1 -24.26976500 1.43620410 O1 -H2 3.70228520 1.66183490 O1 -H3 3.70228520 1.66183490 O1 -CENTER 4.26456410 1.25780170 H2 -O1 3.70228520 1.66183490 H2 -H2 6.23169300 3.52648490 H2 -H3 6.23169300 3.52648490 H2 -CENTER -0.42798437 1.13356290 H3 -O1 3.70228520 1.66183490 H3 -H2 6.23169300 3.52648490 H3 -H3 6.23169300 3.52648490 H3 -CENTER -0.42798437 1.13356290 CENTER -O1 4.26456410 1.25780170 CENTER -H2 -0.42798437 1.13356290 CENTER -H3 -0.42798437 1.13356290 CENTER -CENTER 128.74969000 1.87124510 ---------------- 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 60 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 2 1 2 1 3 1 3 2 3 1 2 4 1 4 3 5 2 4 3 1 6 3 4 3 1 2 7 1 5 3 8 2 5 3 1 9 3 5 3 1 2 10 1 6 1 11 2 6 1 2 12 3 6 1 2 4 THE DETERMINANT OF THE G MATRIX IS 10**( -6) ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 60 ..... 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 ******************** TIME TO DO ORDINARY INTEGRALS= 0.00 TIME TO DO FRAGMENT INTEGRALS= 0.22 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.22 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 92.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 32004 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 12 ORBITALS ARE OCCUPIED ( 3 CORE ORBITALS). 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 92.31% ---------------------- 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 90774 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1830 INTEGRALS, T= 0.00 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2365 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 3802 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 5539 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =11904 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 6299 II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC = 7026 II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC =14703 II,JST,KST,LST = 15 1 1 1 NREC = 5 INTLOC = 8923 II,JST,KST,LST = 16 1 1 1 NREC = 6 INTLOC = 4177 II,JST,KST,LST = 17 1 1 1 NREC = 8 INTLOC = 7721 II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 5419 II,JST,KST,LST = 19 1 1 1 NREC = 19 INTLOC = 2360 II,JST,KST,LST = 20 1 1 1 NREC = 20 INTLOC =14229 II,JST,KST,LST = 21 1 1 1 NREC = 22 INTLOC =13323 II,JST,KST,LST = 22 1 1 1 NREC = 28 INTLOC =13162 II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC = 3645 II,JST,KST,LST = 24 1 1 1 NREC = 33 INTLOC =13151 II,JST,KST,LST = 25 1 1 1 NREC = 41 INTLOC = 5525 II,JST,KST,LST = 26 1 1 1 NREC = 44 INTLOC = 8968 II,JST,KST,LST = 27 1 1 1 NREC = 48 INTLOC = 1154 SCHWARZ INEQUALITY TEST SKIPPED 1566 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 861776 58 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.44 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 97.14% EFP ADDITIVE CONTRIBUTIONS TO THE "NUCLEAR ENERGY": -- NUCLEAR CHARGE - NUCLEAR CHARGE = 71.8993117329 -- NUCLEAR CHARGE - EFP CHARGE = 0.1195413732 -- NUCLEAR CHARGE - EFP DIPOLE = 0.0634960769 -- NUCLEAR CHARGE - EFP QUADRUPOLE = -0.0270656012 -- NUCLEAR CHARGE - EFP OCTUPOLE = -0.0025402652 -- EFP CHARGE - EFP CHARGE = -0.0132253351 -- EFP CHARGE - EFP DIPOLE = -0.0086896237 -- EFP CHARGE - EFP QUADRUPOLE = -0.0058523285 -- EFP CHARGE - EFP OCTUPOLE = -0.0000104039 -- EFP DIPOLE - EFP DIPOLE = -0.0016135942 -- EFP DIPOLE - EFP QUADRUPOLE = -0.0011680477 -- EFP QUADRUPOLE - EFP QUADRUPOLE = -0.0011562976 -- EFP-EFP EXCHANGE REPULSION ENERGY = 0.0274043651 -- EFP-EFP DISPERSION ENERGY (C6) = 0.0000000000 -- EFP-EFP DISPERSION ENERGY (C8) = 0.0000000000 -- TOTAL INTERFRAGMENT INTERACTION = -0.0043112655 THE TOTAL NUCLEAR CHARGE/EFP ENERGY = 72.0484320510 -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 72.0484320510 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 576 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 63969 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -168.4032986803 -168.4032986803 0.345291824 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -168.9149778017 -0.5116791213 0.259481108 0.109374045 3 2 0 -168.9495832796 -0.0346054779 0.117786288 0.077102124 4 3 0 -169.0074072263 -0.0578239467 0.015254970 0.006829293 5 4 0 -169.0084383959 -0.0010311696 0.009808656 0.003351740 6 5 0 -169.0085277472 -0.0000893513 0.002708181 0.000964520 7 6 0 -169.0085349305 -0.0000071834 0.000398335 0.000149330 8 7 0 -169.0085354753 -0.0000005448 0.000249543 0.000066489 9 8 0 -169.0085355649 -0.0000000896 0.000042789 0.000026245 10 9 0 -169.0085355741 -0.0000000092 0.000014648 0.000005579 11 10 0 -169.0085355752 -0.0000000011 0.000003810 0.000001915 12 11 0 -169.0085355753 -0.0000000001 0.000001677 0.000000735 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -169.0085355753 AFTER 12 ITERATIONS INDUCED DIPOLE ATOMIC UNITS DEBYE X(IND) 0.34473 0.87621 Y(IND) -0.16731 -0.42526 Z(IND) 0.04491 0.11414 ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.5387 -15.5825 -11.3722 -1.4080 -1.2186 A A A A A 1 C 1 S -0.000087 0.000016 0.998863 -0.127909 -0.049131 2 C 1 S 0.000143 0.000152 0.004056 0.250595 0.097717 3 C 1 S 0.000019 -0.000165 0.000697 0.101493 0.032725 4 C 1 X -0.000356 -0.000306 -0.000178 0.142073 -0.230046 5 C 1 Y -0.000227 0.000158 0.000553 0.113049 0.009818 6 C 1 Z 0.000000 -0.000001 0.000002 0.000215 0.000131 7 C 1 X -0.000035 0.000126 -0.000098 0.001386 -0.005872 8 C 1 Y -0.000135 -0.000179 0.000206 -0.001854 -0.002160 9 C 1 Z 0.000001 0.000003 0.000000 -0.000032 -0.000362 10 C 1 XX -0.000608 0.000209 -0.000206 0.022960 0.012662 11 C 1 YY -0.000312 -0.000052 -0.000622 -0.003304 -0.000545 12 C 1 ZZ -0.000018 -0.000015 -0.000826 -0.014907 -0.003857 13 C 1 XY -0.000317 -0.000162 0.000115 0.021337 -0.024595 14 C 1 XZ 0.000000 0.000001 0.000000 0.000016 -0.000022 15 C 1 YZ 0.000000 0.000000 0.000001 0.000040 0.000003 16 O 2 S 0.999942 0.000012 -0.000399 -0.198020 0.076132 17 O 2 S -0.000095 0.000029 0.000574 0.427575 -0.165338 18 O 2 S 0.000348 -0.000053 -0.000203 0.282575 -0.117587 19 O 2 X -0.001485 0.000004 -0.000836 -0.134006 0.011022 20 O 2 Y -0.000787 -0.000005 -0.000481 -0.072586 0.029626 21 O 2 Z 0.000007 0.000000 0.000000 0.000267 -0.000090 22 O 2 X 0.000207 0.000018 0.000017 0.005752 -0.015932 23 O 2 Y 0.000097 0.000033 -0.000093 0.007905 -0.011339 24 O 2 Z -0.000002 -0.000001 0.000000 0.000484 -0.000087 25 O 2 XX 0.001106 0.000022 0.000329 0.018808 -0.001986 26 O 2 YY 0.000865 -0.000007 0.000040 0.005398 -0.003578 27 O 2 ZZ 0.000532 0.000034 -0.000033 -0.001201 0.000489 28 O 2 XY 0.000252 -0.000013 0.000320 0.013074 -0.003614 29 O 2 XZ 0.000000 0.000000 0.000000 -0.000010 -0.000017 30 O 2 YZ 0.000000 0.000000 0.000000 0.000020 -0.000016 31 N 3 S 0.000000 0.999093 -0.000272 -0.048699 -0.201476 32 N 3 S -0.000061 0.002588 0.000404 0.101892 0.416389 33 N 3 S 0.000108 0.001009 -0.000517 0.071058 0.316124 34 N 3 X 0.000020 0.000073 0.000520 0.046116 0.032396 35 N 3 Y -0.000021 -0.000266 -0.000239 -0.010227 -0.028975 36 N 3 Z 0.000000 0.000020 0.000000 0.000157 0.000767 37 N 3 X 0.000127 0.000136 -0.000364 -0.003104 -0.013751 38 N 3 Y 0.000063 0.000082 0.000013 -0.021317 0.010450 39 N 3 Z 0.000000 -0.000008 0.000000 0.000330 0.001638 40 N 3 XX 0.000045 -0.000254 0.000249 0.010100 0.011953 41 N 3 YY 0.000093 -0.000400 -0.000069 0.001636 0.006702 42 N 3 ZZ -0.000041 -0.000054 0.000045 -0.001379 -0.004594 43 N 3 XY -0.000066 -0.000040 -0.000148 -0.003136 -0.004750 44 N 3 XZ 0.000000 0.000000 0.000000 0.000017 -0.000047 45 N 3 YZ 0.000000 -0.000002 0.000000 0.000031 0.000135 46 H 4 S -0.000069 0.000549 0.000084 0.023556 0.112103 47 H 4 S -0.000014 -0.000097 -0.000040 0.013218 -0.000200 48 H 4 X 0.000005 0.000028 0.000031 0.001252 0.002886 49 H 4 Y 0.000039 -0.000351 -0.000022 -0.003682 -0.018225 50 H 4 Z 0.000000 0.000000 0.000000 0.000090 0.000464 51 H 5 S 0.000005 0.000445 0.000030 0.016475 0.126443 52 H 5 S 0.000037 -0.000002 -0.000163 -0.015057 0.021167 53 H 5 X -0.000022 0.000188 0.000025 0.001427 0.016414 54 H 5 Y 0.000010 0.000121 -0.000036 0.001172 0.008479 55 H 5 Z 0.000000 -0.000001 0.000000 -0.000003 0.000011 56 H 6 S 0.000048 0.000035 0.000749 0.036259 0.025494 57 H 6 S -0.000090 -0.000112 0.000149 0.002575 0.008860 58 H 6 X -0.000027 -0.000003 0.000057 0.000098 0.000370 59 H 6 Y 0.000077 0.000014 0.000449 0.007214 0.003480 60 H 6 Z 0.000000 0.000000 0.000000 0.000007 0.000015 6 7 8 9 10 -0.8533 -0.7539 -0.6825 -0.6229 -0.5826 A A A A A 1 C 1 S -0.141364 -0.019108 -0.037473 0.015421 -0.000180 2 C 1 S 0.314971 0.044170 0.090914 -0.046757 -0.000381 3 C 1 S 0.168814 0.036251 0.045394 0.059152 0.004546 4 C 1 X -0.125684 -0.108829 0.346304 -0.179430 0.001688 5 C 1 Y -0.171215 0.301116 -0.126301 -0.332845 0.002653 6 C 1 Z 0.000351 0.000247 0.000072 0.002736 0.388836 7 C 1 X -0.035593 -0.027504 -0.026605 0.018334 -0.000943 8 C 1 Y -0.033375 0.008628 -0.058535 -0.011826 0.002946 9 C 1 Z 0.001344 0.000063 -0.000470 0.000159 0.083877 10 C 1 XX 0.004595 -0.002364 -0.008808 -0.011114 -0.000072 11 C 1 YY 0.013190 0.001661 0.007895 0.017265 -0.000304 12 C 1 ZZ -0.004175 -0.002225 -0.001049 0.002911 -0.000029 13 C 1 XY -0.005945 -0.011959 0.009328 -0.021238 0.000238 14 C 1 XZ -0.000049 -0.000009 0.000073 0.000078 0.010275 15 C 1 YZ 0.000023 0.000100 -0.000050 0.000077 0.021497 16 O 2 S 0.071097 0.030508 0.065405 -0.047621 0.000708 17 O 2 S -0.158479 -0.066197 -0.142077 0.105298 -0.001452 18 O 2 S -0.165553 -0.098773 -0.240504 0.202510 -0.004114 19 O 2 X -0.091921 -0.184005 -0.211153 0.449497 -0.004102 20 O 2 Y -0.104038 0.113478 -0.339390 0.087138 -0.000220 21 O 2 Z -0.000223 -0.000011 -0.000714 0.003892 0.450866 22 O 2 X -0.049274 -0.059940 -0.070336 0.175683 -0.000492 23 O 2 Y -0.045260 0.037175 -0.125913 0.035732 -0.000175 24 O 2 Z -0.000838 -0.000092 -0.000753 0.002498 0.205255 25 O 2 XX 0.004094 0.015825 0.008090 -0.027655 0.000177 26 O 2 YY 0.000449 -0.008011 0.009389 0.007669 -0.000100 27 O 2 ZZ -0.001384 -0.002204 -0.004042 0.006839 0.000249 28 O 2 XY 0.006905 -0.001364 0.020795 -0.012872 0.000099 29 O 2 XZ -0.000033 -0.000089 -0.000077 -0.000038 -0.027389 30 O 2 YZ -0.000046 0.000040 -0.000142 -0.000079 -0.015032 31 N 3 S 0.056836 0.003978 0.000082 -0.004751 0.000532 32 N 3 S -0.116380 -0.005374 -0.002978 0.007303 -0.001669 33 N 3 S -0.158333 -0.024793 0.045732 0.023665 -0.002621 34 N 3 X 0.253976 0.384533 -0.161792 0.127518 -0.001204 35 N 3 Y -0.212465 0.247748 0.349920 0.277926 -0.003444 36 N 3 Z -0.000535 0.000123 0.000915 0.002836 0.328230 37 N 3 X 0.049917 0.078196 -0.026104 0.040778 -0.002351 38 N 3 Y -0.044888 0.099373 0.149649 0.123332 -0.001016 39 N 3 Z -0.002131 0.000341 0.002247 0.002384 0.146580 40 N 3 XX 0.009255 0.001578 -0.011454 -0.015317 -0.000192 41 N 3 YY -0.007058 -0.001803 0.012784 0.009513 -0.000387 42 N 3 ZZ 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C 1 YY -0.002272 -0.044316 -0.000931 0.000182 -0.256979 12 C 1 ZZ 0.000443 0.724694 -0.000620 0.000051 -0.305811 13 C 1 XY 0.003276 0.065024 0.001665 -0.000167 0.091561 14 C 1 XZ -0.164624 0.000135 -0.068302 0.560312 0.012703 15 C 1 YZ 0.406410 -0.000165 -0.467003 -0.394815 0.008445 16 O 2 S -0.000006 -0.014813 -0.000010 0.000028 -0.017945 17 O 2 S -0.006505 0.281350 -0.002202 0.000064 -0.503837 18 O 2 S 0.012361 -0.075174 0.003546 -0.000150 1.271929 19 O 2 X 0.001953 -0.172145 0.001072 -0.000137 -0.048945 20 O 2 Y 0.000858 -0.100925 0.000603 -0.000133 -0.008100 21 O 2 Z -0.027866 0.000016 0.023873 -0.015458 -0.002114 22 O 2 X -0.003085 -0.019906 -0.000911 0.000033 -0.639377 23 O 2 Y 0.000763 0.126527 -0.000016 -0.000358 -0.188533 24 O 2 Z 0.105455 -0.000082 0.159947 -0.126367 -0.004579 25 O 2 XX 0.001751 0.058173 0.000499 -0.000175 0.616899 26 O 2 YY -0.002573 0.049869 -0.001037 0.000391 -0.378994 27 O 2 ZZ -0.002241 -0.038650 -0.000696 0.000100 -0.423912 28 O 2 XY -0.001702 -0.127361 -0.000171 0.000261 0.365547 29 O 2 XZ -0.056002 0.000105 -0.564658 0.117092 0.012798 30 O 2 YZ -0.409017 0.000280 -0.086569 0.380748 0.007241 31 N 3 S -0.000257 -0.069103 -0.000341 0.000054 0.006658 32 N 3 S -0.000877 -0.561963 0.000498 -0.000338 0.075537 33 N 3 S 0.005204 2.210636 0.003397 -0.000663 -0.199503 34 N 3 X 0.000430 0.407485 -0.000052 -0.000065 0.174028 35 N 3 Y 0.000664 -0.090822 0.002198 -0.000291 0.506937 36 N 3 Z -0.167556 0.000480 -0.053191 0.018268 0.000507 37 N 3 X 0.002311 1.035792 0.000191 0.000039 -0.059324 38 N 3 Y 0.000818 -0.441690 0.002367 -0.000687 0.263761 39 N 3 Z -0.139643 -0.000095 -0.066102 -0.032814 0.000362 40 N 3 XX -0.002351 0.507382 -0.001109 -0.000567 0.167441 41 N 3 YY 0.004003 0.005684 0.001258 0.000137 -0.193208 42 N 3 ZZ -0.002729 -0.885412 -0.001847 0.000433 0.102030 43 N 3 XY -0.002538 -0.092179 -0.000037 0.000640 0.102736 44 N 3 XZ 0.368055 -0.000346 0.189127 0.838523 0.000429 45 N 3 YZ -0.000578 0.000305 -0.689223 0.224920 -0.009093 46 H 4 S -0.005687 -0.236868 -0.004073 0.000475 -0.022447 47 H 4 S 0.003501 0.297096 -0.001888 0.000726 -0.371722 48 H 4 X 0.002905 -0.261484 0.000449 -0.001007 -0.147658 49 H 4 Y -0.001342 -0.146202 0.000708 -0.000449 0.483084 50 H 4 Z 0.316469 -0.000430 0.757365 -0.119964 0.005770 51 H 5 S 0.001283 -0.349941 0.000152 -0.000256 0.090875 52 H 5 S -0.001518 0.488625 0.000258 0.000148 0.235363 53 H 5 X -0.002466 0.223037 0.000313 -0.000018 0.440633 54 H 5 Y 0.002335 0.251639 0.000083 0.000740 0.000607 55 H 5 Z 0.610382 -0.000461 -0.123180 0.666258 -0.004067 56 H 6 S 0.002274 0.152588 0.000487 0.000030 -0.112452 57 H 6 S -0.008168 -0.215360 -0.002367 0.000851 -0.485433 58 H 6 X 0.004162 -0.058544 0.001375 0.000127 0.093911 59 H 6 Y -0.002067 -0.229469 -0.001278 0.000249 -0.508997 60 H 6 Z 0.655911 -0.000278 -0.280750 -0.313541 0.004296 51 52 53 54 55 3.0585 3.0982 3.2355 3.3172 3.4804 A A A A A 1 C 1 S 0.001569 0.009952 0.018995 0.029114 -0.015241 2 C 1 S 0.002197 -0.326802 -1.119507 0.240668 -0.032662 3 C 1 S -0.006453 -0.972980 -1.311131 0.377227 -0.011217 4 C 1 X 0.007758 -0.565779 -0.469069 0.779325 0.026729 5 C 1 Y 0.013436 0.203262 -0.125716 0.559220 0.534432 6 C 1 Z 0.206293 -0.000402 -0.000227 0.000014 0.000033 7 C 1 X 0.001517 -0.211128 -0.052495 -0.321338 0.021857 8 C 1 Y 0.005493 0.448942 0.439459 0.156917 -0.210795 9 C 1 Z 0.073617 -0.000234 0.000000 -0.000107 0.000004 10 C 1 XX -0.001533 -0.188412 -0.673515 0.191830 0.399768 11 C 1 YY 0.004483 0.133901 -0.159698 -0.121955 -0.868322 12 C 1 ZZ 0.005530 0.160253 0.501306 0.011795 0.018282 13 C 1 XY -0.000042 0.351949 -0.081316 0.965718 -0.233824 14 C 1 XZ 0.749862 -0.002111 -0.000050 -0.000253 0.000262 15 C 1 YZ 0.491630 -0.000730 -0.000398 -0.000217 0.000150 16 O 2 S 0.000330 -0.016724 -0.041228 0.031306 0.006806 17 O 2 S 0.007313 -0.350410 -0.328035 -0.144324 -0.063308 18 O 2 S -0.019519 0.979892 1.616547 -0.720814 0.010430 19 O 2 X 0.001005 -0.000487 -0.338117 0.448299 -0.016898 20 O 2 Y 0.000140 -0.034381 -0.228369 0.229489 0.072770 21 O 2 Z -0.126043 0.000298 0.000068 0.000051 -0.000046 22 O 2 X 0.010123 -0.216286 -0.659819 0.516993 -0.074349 23 O 2 Y 0.001796 -0.540660 -0.558518 0.064616 0.118567 24 O 2 Z -0.270607 0.000700 0.000135 0.000064 -0.000065 25 O 2 XX -0.010701 -0.224899 0.364752 -0.634596 0.277588 26 O 2 YY 0.007366 0.346773 0.096611 0.350991 -0.219087 27 O 2 ZZ 0.006374 -0.289114 -0.579710 0.219466 -0.016447 28 O 2 XY -0.004949 0.540348 0.730510 -0.397732 -0.195562 29 O 2 XZ 0.737581 -0.001626 -0.000340 -0.000115 0.000192 30 O 2 YZ 0.422281 -0.001171 -0.000077 -0.000089 0.000117 31 N 3 S -0.000367 0.024805 -0.059493 -0.054218 0.097096 32 N 3 S -0.000181 0.035735 0.161026 0.405701 -0.637119 33 N 3 S 0.004498 -0.662311 0.760040 0.248334 -0.928062 34 N 3 X -0.002504 0.265057 0.072746 0.281603 0.529781 35 N 3 Y -0.007334 -0.011017 -0.256623 0.472233 0.232658 36 N 3 Z 0.025429 -0.000051 -0.000038 0.000123 -0.000096 37 N 3 X 0.000915 0.220943 -0.290907 0.029871 0.309860 38 N 3 Y -0.004272 -0.180117 -0.371769 0.626289 0.253408 39 N 3 Z -0.013350 0.000101 -0.000054 0.000175 -0.000023 40 N 3 XX -0.003982 -0.318609 0.429464 0.225392 -0.235261 41 N 3 YY 0.004120 0.264650 -0.292935 -0.036178 -0.226379 42 N 3 ZZ -0.002652 0.172935 -0.313626 -0.275304 0.542956 43 N 3 XY -0.000845 0.430726 -0.508038 -0.318508 -0.486969 44 N 3 XZ 0.029407 -0.001030 0.000493 0.000098 -0.000003 45 N 3 YZ -0.610819 0.001128 -0.000006 0.000974 -0.000586 46 H 4 S -0.001334 0.020347 0.125025 -0.357808 0.257252 47 H 4 S 0.005148 0.207385 0.013810 -0.740894 0.090397 48 H 4 X 0.001499 -0.539319 0.425697 0.038797 0.102932 49 H 4 Y -0.007452 -0.155792 -0.023430 0.727293 -0.393471 50 H 4 Z 0.439832 -0.000944 0.000337 -0.001145 0.000504 51 H 5 S -0.001671 0.061419 -0.126233 0.179760 0.867459 52 H 5 S -0.003780 0.258009 -0.507660 0.177647 0.589779 53 H 5 X -0.007632 -0.055656 -0.078361 0.330373 0.964473 54 H 5 Y 0.000755 0.551443 -0.406013 -0.168837 0.548285 55 H 5 Z -0.244398 -0.000210 0.000341 0.000328 -0.000191 56 H 6 S 0.002036 0.055906 0.249050 0.159512 0.608152 57 H 6 S 0.010047 0.624596 0.741335 0.262542 0.006610 58 H 6 X -0.000291 0.393673 0.029277 0.387851 -0.119339 59 H 6 Y 0.009019 0.267108 0.611907 0.341223 0.787271 60 H 6 Z 0.245435 -0.000313 -0.000171 -0.000116 0.000079 56 57 58 59 60 3.7169 3.9608 4.2105 4.6484 4.7437 A A A A A 1 C 1 S 0.172269 0.029097 -0.406058 0.219557 -0.006885 2 C 1 S -0.957166 -0.090569 2.218407 -1.093849 -0.043293 3 C 1 S -1.003763 -0.437974 -0.104503 -0.905305 -1.383606 4 C 1 X -0.271861 0.088735 -0.257784 -0.181713 0.137923 5 C 1 Y 0.374771 0.376791 0.088177 -0.003301 0.105486 6 C 1 Z -0.000054 0.000029 0.000070 0.000010 0.000020 7 C 1 X 0.229899 0.134846 0.321515 0.749197 -0.736490 8 C 1 Y -0.071060 0.058644 -0.387722 -0.141869 -1.083209 9 C 1 Z 0.000060 0.000117 -0.000088 0.000165 0.000249 10 C 1 XX 0.962560 0.993817 -1.483393 1.143159 0.385076 11 C 1 YY -0.057604 -0.934866 -1.782425 1.048416 0.072429 12 C 1 ZZ 0.686993 0.132511 -1.139045 0.566147 -0.019294 13 C 1 XY -0.642530 0.263869 -0.352122 -0.164413 0.250840 14 C 1 XZ -0.000198 -0.000021 -0.000151 -0.000114 0.000048 15 C 1 YZ -0.000094 0.000059 0.000014 -0.000004 0.000035 16 O 2 S -0.024481 -0.006033 0.031519 0.135184 -0.545152 17 O 2 S 0.087454 -0.252212 0.102350 0.013072 -0.140766 18 O 2 S 0.266943 0.148389 0.048932 -1.337628 5.118454 19 O 2 X -0.125477 0.190683 -0.328352 0.124487 0.265542 20 O 2 Y 0.024458 0.244807 -0.184015 0.050771 0.135912 21 O 2 Z 0.000042 0.000019 -0.000007 -0.000008 0.000117 22 O 2 X -0.116570 -0.119767 -0.255279 0.141064 -0.575155 23 O 2 Y 0.087348 0.100746 -0.003914 0.224023 -0.194679 24 O 2 Z 0.000022 -0.000077 0.000072 -0.000002 -0.000251 25 O 2 XX 0.255666 0.150666 0.327928 0.307281 -1.812029 26 O 2 YY -0.324228 -0.308467 0.113526 0.348094 -1.777172 27 O 2 ZZ -0.081134 -0.070834 0.081036 0.529918 -1.735746 28 O 2 XY -0.056110 -0.349079 0.083806 -0.045652 -0.041334 29 O 2 XZ -0.000112 0.000054 -0.000077 -0.000041 0.000096 30 O 2 YZ -0.000077 0.000026 -0.000070 -0.000030 0.000066 31 N 3 S -0.076090 -0.034408 -0.277092 -0.427759 -0.113376 32 N 3 S 0.123831 0.000101 0.499704 0.666395 0.234223 33 N 3 S 1.308475 0.527573 2.064580 2.553523 0.779079 34 N 3 X -0.457511 -0.541300 0.128915 0.069188 0.094277 35 N 3 Y 0.760607 -0.600107 0.018682 -0.044175 -0.059751 36 N 3 Z 0.000152 0.000019 0.000140 0.000178 0.000043 37 N 3 X 0.124783 -0.198608 0.298393 0.375585 0.239359 38 N 3 Y 0.233816 -0.444766 -0.078773 -0.251608 0.280434 39 N 3 Z 0.000091 -0.000102 -0.000139 -0.000321 -0.000154 40 N 3 XX -0.787221 0.665898 -0.828548 -1.702628 -0.451602 41 N 3 YY 0.896200 -0.799439 -0.562337 -1.907636 -0.549408 42 N 3 ZZ -0.462587 -0.156167 -0.901932 -1.034529 -0.220103 43 N 3 XY 0.321930 1.063468 -0.035298 -0.118791 -0.069505 44 N 3 XZ -0.000167 -0.000079 -0.000119 -0.000086 0.000013 45 N 3 YZ 0.000487 0.000055 0.000208 0.000202 0.000043 46 H 4 S -0.957168 0.655211 -0.090170 0.600298 0.131295 47 H 4 S -0.418498 0.234238 -0.192310 -0.024112 -0.062359 48 H 4 X -0.251076 -0.232678 -0.101676 0.070081 0.056087 49 H 4 Y 0.983209 -0.606736 0.069934 -0.606688 -0.170506 50 H 4 Z -0.000757 0.000090 -0.000207 -0.000123 -0.000051 51 H 5 S -0.184972 -0.938868 0.073728 0.559122 0.246079 52 H 5 S 0.022707 -0.377470 -0.177867 -0.033691 -0.129972 53 H 5 X -0.286643 -0.605416 -0.038484 0.501997 0.121591 54 H 5 Y 0.130748 -0.562952 0.153016 0.307645 0.086548 55 H 5 Z -0.000011 -0.000016 0.000036 0.000072 0.000043 56 H 6 S 0.386464 0.556714 0.506822 -0.237135 0.124858 57 H 6 S 0.321541 0.193932 -0.322368 -0.011106 -0.576132 58 H 6 X -0.232462 0.174099 -0.061855 -0.015534 0.075683 59 H 6 Y 0.505852 0.570928 0.394702 -0.293322 -0.059475 60 H 6 Z -0.000063 -0.000002 0.000024 -0.000028 -0.000028 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.31 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 84.62% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -373.2318182202 TWO ELECTRON ENERGY = 132.1307187881 NUCLEAR REPULSION ENERGY = 71.8993117329 EFFECTIVE FRAGMENT ENERGY = 0.1932521239 ------------------ TOTAL ENERGY = -169.0085355753 ELECTRON-ELECTRON POTENTIAL ENERGY = 132.1307187881 NUCLEUS-ELECTRON POTENTIAL ENERGY = -541.8893912342 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 71.8993117329 ELECTRON-FRAGMENT MULTIPOLE ENERGY = -0.1866694662 ELECTRON-FRAGMENT REMAINDER ENERGY = 0.0130701927 STATIC INTERFRAGMENT ENERGY = -0.0043112655 FRAGMENT-NUCLEAR ENERGY = 0.1534315835 TOTAL FRAGMENT INDUCTION ENERGY = -0.0115779189 ------------------ TOTAL POTENTIAL ENERGY = -337.8954175875 ------------------ SOLUTE POTENTIAL ENERGY = -337.8593607131 SOLUTE KINETIC ENERGY = 168.8868820122 VIRIAL RATIO (V/T) = 2.0005068285 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -108.9703782311 BARE H ENERGY= -373.1761084955 ELECTRONIC ENERGY = -241.0732433633 KINETIC ENERGY= 168.8868820122 N-N REPULSION= 72.0925638569 TOTAL ENERGY= -168.9806795064 SIGMA PART(1+2)= -219.6115079329 (K,V1,2)= 162.0270451614 -494.2891008760 112.6505477817 PI PART(1+2)= -21.4616124958 (K,V1,2)= 6.8598368507 -47.7737815836 19.4523322371 SIGMA SKELETON, ERROR= -147.5189440760 0.0000000000 MIXED PART=-1.22935E-04 0.00000E+00-1.08048E-04-1.48866E-05 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- 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 -0.000187 0.000015 1.999754 0.627251 0.354351 2 2.000183 -0.000001 0.000184 1.248146 0.156931 3 0.000007 1.999837 -0.000067 0.105684 1.252347 4 0.000000 0.000081 -0.000002 0.010023 0.091506 5 0.000000 0.000071 -0.000006 -0.002095 0.136693 6 -0.000002 -0.000003 0.000137 0.010992 0.008173 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.703571 0.372617 0.428409 0.384561 0.648653 2 0.249854 0.230057 0.769288 0.842569 0.861340 3 0.574897 0.872500 0.575509 0.347199 0.484575 4 0.135769 0.049899 0.160005 0.107819 0.002042 5 0.058316 0.361403 0.007512 0.119502 0.002250 6 0.277592 0.113524 0.059276 0.198350 0.001140 11 12 2.000000 2.000000 1 0.136909 0.032705 2 1.449218 0.675391 3 0.132090 1.278073 4 0.011826 0.006222 5 0.014748 0.007602 6 0.255209 0.000007 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99937 1.97222 2 C 1 S 0.72267 0.36761 3 C 1 S 0.33369 0.25851 4 C 1 X 0.82843 0.69934 5 C 1 Y 0.91228 0.75882 6 C 1 Z 0.53039 0.45611 7 C 1 X 0.02718 0.17680 8 C 1 Y 0.06243 0.21535 9 C 1 Z 0.10777 0.20669 10 C 1 XX 0.05838 0.24464 11 C 1 YY 0.04125 0.20121 12 C 1 ZZ -0.01600 0.08704 13 C 1 XY 0.03755 0.07044 14 C 1 XZ 0.03702 0.07435 15 C 1 YZ 0.00619 0.01074 16 O 2 S 2.00052 1.97525 17 O 2 S 0.92689 0.68540 18 O 2 S 0.77724 0.45848 19 O 2 X 1.13946 1.05751 20 O 2 Y 1.25598 1.18659 21 O 2 Z 1.04304 0.97170 22 O 2 X 0.33970 0.43877 23 O 2 Y 0.46571 0.53620 24 O 2 Z 0.48286 0.52737 25 O 2 XX 0.01909 0.19320 26 O 2 YY 0.01019 0.18007 27 O 2 ZZ 0.00271 0.17006 28 O 2 XY 0.00894 0.01700 29 O 2 XZ 0.00815 0.00999 30 O 2 YZ 0.00269 0.00319 31 N 3 S 1.99960 1.97365 32 N 3 S 0.78262 0.48871 33 N 3 S 0.63877 0.33334 34 N 3 X 0.94777 0.81586 35 N 3 Y 0.99314 0.84566 36 N 3 Z 1.17664 1.09083 37 N 3 X 0.14720 0.30269 38 N 3 Y 0.30830 0.35947 39 N 3 Z 0.58303 0.57949 40 N 3 XX 0.02314 0.18935 41 N 3 YY 0.01540 0.17872 42 N 3 ZZ -0.00647 0.12544 43 N 3 XY 0.01054 0.02170 44 N 3 XZ 0.00236 0.00499 45 N 3 YZ 0.00062 0.00105 46 H 4 S 0.46926 0.43642 47 H 4 S 0.07164 0.21906 48 H 4 X 0.00358 0.01149 49 H 4 Y 0.02246 0.05760 50 H 4 Z 0.00825 0.02853 51 H 5 S 0.49715 0.45852 52 H 5 S 0.17696 0.25190 53 H 5 X 0.01418 0.03674 54 H 5 Y 0.00787 0.02320 55 H 5 Z 0.00984 0.03082 56 H 6 S 0.52889 0.51418 57 H 6 S 0.38121 0.36955 58 H 6 X 0.00050 0.00488 59 H 6 Y 0.01266 0.03138 60 H 6 Z 0.00113 0.00413 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.2633914 2 0.6802483 7.9536050 3 0.3801515 -0.0859790 6.7018791 4 -0.0098562 0.0016107 0.3467874 0.2428976 5 -0.0351200 0.0018432 0.3701192 -0.0081500 0.3740835 6 0.4097921 -0.0681682 -0.0903075 0.0019020 0.0032198 6 6 0.6679568 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.688607 0.311393 5.799874 0.200126 2 O 8.483160 -0.483160 8.410778 -0.410778 3 N 7.622651 -0.622651 7.310958 -0.310958 4 H 0.575191 0.424809 0.753100 0.246900 5 H 0.705996 0.294004 0.801170 0.198830 6 H 0.924395 0.075605 0.924119 0.075881 ------------------------------- 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 1.196 1.929 1 3 1.353 1.196 1 6 1.092 0.963 3 4 0.995 0.814 3 5 0.992 0.911 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 4.086 4.086 0.000 2 O 1.986 1.986 0.000 3 N 2.927 2.927 0.000 4 H 0.827 0.827 0.000 5 H 0.910 0.910 0.000 6 H 0.952 0.952 0.000 ---------------------------- SOLUTE ELECTROSTATIC MOMENTS ---------------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -4.791814 -0.940744 -0.067186 4.883748 ---------------------------------------- EFFECTIVE FRAGMENT ELECTROSTATIC MOMENTS ---------------------------------------- FRAGMENT 1 H2ORHF X Y Z (BOHR) CHARGE -2.854555 5.815548 0.089702 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 1.386087 1.316503 1.681772 2.546130 FRAGMENT 2 H2ORHF X Y Z (BOHR) CHARGE 1.593053 8.697629 -0.521424 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 1.596846 -1.092047 -1.768565 2.621126 FRAGMENT 3 H2ORHF X Y Z (BOHR) CHARGE 4.762632 5.103118 0.061448 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.667363 -2.314865 1.250580 2.714392 ---------------------------- SYSTEM ELECTROSTATIC MOMENTS ---------------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -1.141519 -3.031152 1.096602 3.419573 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 84.03% BEGINNING ONE ELECTRON GRADIENT... TIME TO DO ORDINARY GRADIENT INTEGRALS= 0.03 READY TO DO 1E- PART OF GRAD WRT FRAGMENT ----------------------------- FRAGMENT GRADIENT INFORMATION ----------------------------- FRAGMENT NO. 1 E'X E'Y E'Z TOTALS 0.001465851 -0.001692129 -0.007300104 TORQUE 0.008835637 0.006074564 0.004571402 FRAGMENT NO. 2 E'X E'Y E'Z TOTALS 0.010910097 -0.012604051 0.003492982 TORQUE -0.002826372 0.012411644 0.002151041 FRAGMENT NO. 3 E'X E'Y E'Z TOTALS -0.010188445 0.012058534 0.000159196 TORQUE 0.001641550 0.002533437 0.002706504 TOTAL FORCE ON ALL FRAGMENTS FORCE 0.002187503 -0.002237646 -0.003647926 TIME TO DO FRAGMENT GRADIENT INTEGRALS= 2.62 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 2.65 TOTAL CPU TIME = 3.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 95.05% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 102050 WORDS. USING 992212 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS. THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 1566/ 3582 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 65727 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.07 TOTAL CPU TIME = 4.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.9 SECONDS, CPU UTILIZATION IS 96.33% ---------------------- GRADIENT OF THE ENERGY ---------------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.029015883 0.003351001 0.000499965 2 O -0.015109888 -0.004870006 -0.000899633 3 N -0.014129187 0.008737341 -0.003131833 4 H 0.001548836 -0.005899608 0.006214970 5 H -0.001052168 0.001683917 0.000794957 6 H -0.002460978 -0.000765000 0.000169501 TOTAL QM TRANS. -0.002187503 0.002237646 0.003647926 TOTAL QM TORQUE -0.010242447 0.002108027 -0.006520806 EFP TRANS GRADIENT TORQUE 1 0.0014659 -0.0016921 -0.0073001 0.0088356 0.0060746 0.0045714 2 0.0109101 -0.0126041 0.0034930 -0.0028264 0.0124116 0.0021510 3 -0.0101884 0.0120585 0.0001592 0.0016415 0.0025334 0.0027065 MAXIMUM GRADIENT = 0.029015883 RMS GRADIENT = 0.008157644 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -169.0085355753 2.901588266E-02 3.351001188E-03 4.999645661E-04-1.510988813E-02-4.870006020E-03 -8.996328811E-04-1.412918730E-02 8.737341062E-03-3.131833269E-03 1.548835559E-03 -5.899607985E-03 6.214969605E-03-1.052167751E-03 1.683917495E-03 7.949572805E-04 -2.460977722E-03-7.649998726E-04 1.695010176E-04 1.465850593E-03-1.692128791E-03-7.300103877E-03 8.835636501E-03 6.074563580E-03 4.571402121E-03 1.091009723E-02-1.260405073E-02 3.492981654E-03 -2.826371788E-03 1.241164410E-02 2.151041167E-03 -1.018844513E-02 1.205853365E-02 1.591959045E-04 1.641549893E-03 2.533436788E-03 2.706504246E-03 -1.141518804E+00-3.031151821E+00 1.096601950E+00 ..... END OF SINGLE POINT GRADIENT ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 4.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.9 SECONDS, CPU UTILIZATION IS 96.33% 992212 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:29:08 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 4.613 + 0.112 = 4.726 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 62638 Jun 20 13:29 /mnt/disk2/nikita/scr/exam30.dat -rw-r--r-- 1 nikita 1260 Jun 20 13:29 /mnt/disk2/nikita/scr/exam30.F05 -rw-r--r-- 1 nikita 10440928 Jun 20 13:29 /mnt/disk2/nikita/scr/exam30.F08 -rw-r--r-- 1 nikita 2094080 Jun 20 13:29 /mnt/disk2/nikita/scr/exam30.F10 -rw-r--r-- 1 nikita 659160 Jun 20 13:29 /mnt/disk2/nikita/scr/exam30.F25 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:29:11 EDT 2013 0.264u 0.141s 0:08.31 4.8% 0+0k 0+0io 0pf+0w