----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:28:04 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 192662532 480336268 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 exam18.inp to your run's scratch directory... cp tests/standard/exam18.inp /mnt/disk2/nikita/scr/exam18.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam18 -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 exam18 ****************************************************** * 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 13:28:04 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM 18. INPUT CARD>! diatomic P2...analytic hessian using effective core potential INPUT CARD>! See Stevens,Basch,Krauss, J.Chem.Phys. 81,6026-33(1984). INPUT CARD>! GAMESS FINAL E= -12.6956518722, with vibrational FREQ=913.17 INPUT CARD>! A separate run gives E(P)= -6.32635, so De= 26.95 kcal/mol INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=HESSIAN PP=SBKJC NZVAR=1 $END INPUT CARD> $SYSTEM TIMLIM=1 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $ZMAT IZMAT(1)=1,1,2 $END INPUT CARD> $DATA INPUT CARD>diatomic phosphorous INPUT CARD>Dnh 4 INPUT CARD> INPUT CARD>PHOSPHORUS 15.0 0.0000000000 0.0000000000 0.9393077548 INPUT CARD> SBKJC INPUT CARD> D 1 INPUT CARD> 1 0.45 1.0 INPUT CARD> INPUT CARD> $END 1000000 WORDS OF MEMORY AVAILABLE RUN TITLE --------- diatomic phosphorous THE POINT GROUP OF THE MOLECULE IS DNH THE ORDER OF THE PRINCIPAL AXIS IS 4 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z PHOSPHORUS 15.0 0.0000000000 0.0000000000 -1.7750342747 PHOSPHORUS 15.0 0.0000000000 0.0000000000 1.7750342747 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 PHOSUS 2 PHOSUS 1 PHOSUS 0.0000000 1.8786155 * 2 PHOSUS 1.8786155 * 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) PHOSPHORUS 4 L 1 1.4590000 -0.426178299417 -0.121528388889 4 L 2 0.6549000 0.269213272651 0.378464128547 4 L 3 0.2256000 0.994820237335 0.760530826097 5 L 4 0.0811500 1.000000000000 1.000000000000 6 D 5 0.4500000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 6 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 28 NUMBER OF ELECTRONS = 30 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 15 NUMBER OF OCCUPIED ORBITALS (BETA ) = 15 TOTAL NUMBER OF ATOMS = 2 THE NUCLEAR REPULSION ENERGY IS 63.3790578597 NOTE THIS RUN IS USING CORE POTENTIALS, AND THE NUMBER OF ELECTRONS, OCCUPIED ORBITALS, AND NUCLEAR REPULSION ENERGY WILL BE ADJUSTED BELOW AFTER REMOVAL OF THE CORE CHARGES. THIS MOLECULE IS RECOGNIZED AS BEING LINEAR, ORBITAL LZ DEGENERACY TOLERANCE ETOLLZ= 1.00E-06 $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 = 1 COORD =UNIQUE PP =SBKJC RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 1.00 MINUTES, OR 0.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 -------------- ECP POTENTIALS -------------- PARAMETERS FOR "SBKJC-15" ON ATOM 1 WITH ZCORE 10 AND LMAX 2 ARE FOR L= 2 COEFF N ZETA 1 -3.16361 1 3.18945 FOR L= 0 COEFF N ZETA 1 6.20760 0 11.79328 2 29.40024 2 2.95330 FOR L= 1 COEFF N ZETA 1 3.24084 0 4.96368 2 13.10778 2 2.31865 PARAMETERS FOR "SBKJC-15" ON ATOM 2 ARE THE SAME AS ATOM 1 THE ECP RUN REMOVES 20 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS. NUMBER OF ELECTRONS KEPT IN THE CALCULATION IS = 10 NUMBER OF OCCUPIED ORBITALS (ALPHA) KEPT IS = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) KEPT IS = 5 THE ADJUSTED NUCLEAR REPULSION ENERGY= 7.0421175400 ECP ANGULAR INTS......... 0.01 SECONDS ---------------- 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 DIIS IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 28 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F ------------------------------------------ THE POINT GROUP IS DNH, NAXIS= 4, ORDER=16 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1G = 6 A1U = 0 B1G = 1 B1U = 1 A2G = 0 A2U = 6 B2G = 1 B2U = 1 EG = 3 EU = 3 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% --------------------------------- 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 THERMOCHEMISTRY WILL BE PRINTED FOR 1 TEMPERATURES: 298.15000 --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 1 2 THE DETERMINANT OF THE G MATRIX IS 10**( -2) THE DETERMINANT OF THE G MATRIX IS 10**( -2) * * * WARNING * * * YOUR B MATRIX HAS A SMALL DETERMINANT. THIS SUGGESTS YOU MAY HAVE BADLY CHOSEN COORDINATES. -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 3.5500685 1.8786155 ------------------------------ CPHF RESPONSE SOLUTION OPTIONS ------------------------------ POLAR = F NWORD = 0 CPHF =AO ******************** 1 ELECTRON INTEGRALS ******************** TIME TO DO ORDINARY INTEGRALS= 0.00 TIME TO DO ECP INTEGRALS= 0.00 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% ------------- 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 7624 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS). 1=A1G 2=A2U 3=EU 4=EU 5=A1G 6=EG 7=EG 8=A2U 9=A1G 10=A1G 11=A1G 12=A1G 13=B1G 14=B1U 15=A2U ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 40.00% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 90417 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 = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 143 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 1501 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 11440 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 71.43% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 7.0421175400 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY MATRIX CONV= 1.00E-05 MEMORY REQUIRED FOR RHF ITERS= 36545 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -12.4062172990 -12.4062172990 0.333291754 0.362053025 2 1 0 -12.6819186893 -0.2757013902 0.041598198 0.083123262 3 2 0 -12.6951357887 -0.0132170994 0.022028397 0.017444608 4 3 0 -12.6956283396 -0.0004925509 0.006901272 0.002515844 5 4 0 -12.6956511871 -0.0000228475 0.000638450 0.000538953 6 5 0 -12.6956518669 -0.0000006798 0.000057546 0.000065650 7 6 0 -12.6956518722 -0.0000000053 0.000009675 0.000005960 8 7 0 -12.6956518722 -0.0000000001 0.000000936 0.000000658 ----------------- 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 -12.6956518722 AFTER 8 ITERATIONS LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 5 ( 4) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 6 ( 5) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 7 ( 5) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 8 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%) MO 9 ( 7) HAS LZ(WEIGHT)= 0.00(100.0%) MO 10 ( 8) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 11 ( 8) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 12 ( 9) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 13 ( 9) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 14 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%) MO 15 ( 11) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 16 ( 11) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 17 ( 12) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 18 ( 12) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 19 ( 13) HAS LZ(WEIGHT)= 0.00(100.0%) MO 20 ( 14) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 21 ( 14) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 22 ( 15) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 23 ( 15) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 24 ( 16) HAS LZ(WEIGHT)= 0.00(100.0%) MO 25 ( 17) HAS LZ(WEIGHT)= 0.00(100.0%) MO 26 ( 18) HAS LZ(WEIGHT)= 0.00(100.0%) MO 27 ( 19) HAS LZ(WEIGHT)= 0.00(100.0%) MO 28 ( 20) HAS LZ(WEIGHT)= 0.00(100.0%) ------------ EIGENVECTORS ------------ 1 2 3 4 5 -0.9139 -0.6064 -0.4064 -0.3736 -0.3736 A1G A2U A1G EU EU 1 P 1 S 0.512123 0.545920 -0.154845 0.000000 0.000000 2 P 1 X 0.000000 0.000000 0.000000 0.473161 0.000000 3 P 1 Y 0.000000 0.000000 0.000000 0.000000 0.473161 4 P 1 Z 0.154435 -0.193088 0.520441 0.000000 0.000000 5 P 1 S 0.050553 0.229792 -0.204098 0.000000 0.000000 6 P 1 X 0.000000 0.000000 0.000000 0.177613 0.000000 7 P 1 Y 0.000000 0.000000 0.000000 0.000000 0.177613 8 P 1 Z -0.020354 -0.016014 0.109807 0.000000 0.000000 9 P 1 XX -0.015693 0.006386 -0.022103 0.000000 0.000000 10 P 1 YY -0.015693 0.006386 -0.022103 0.000000 0.000000 11 P 1 ZZ 0.043067 -0.012685 0.043967 0.000000 0.000000 12 P 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 13 P 1 XZ 0.000000 0.000000 0.000000 0.071698 0.000000 14 P 1 YZ 0.000000 0.000000 0.000000 0.000000 0.071698 15 P 2 S 0.512123 -0.545920 -0.154845 0.000000 0.000000 16 P 2 X 0.000000 0.000000 0.000000 0.473161 0.000000 17 P 2 Y 0.000000 0.000000 0.000000 0.000000 0.473161 18 P 2 Z -0.154435 -0.193088 -0.520441 0.000000 0.000000 19 P 2 S 0.050553 -0.229792 -0.204098 0.000000 0.000000 20 P 2 X 0.000000 0.000000 0.000000 0.177613 0.000000 21 P 2 Y 0.000000 0.000000 0.000000 0.000000 0.177613 22 P 2 Z 0.020354 -0.016014 -0.109807 0.000000 0.000000 23 P 2 XX -0.015693 -0.006386 -0.022103 0.000000 0.000000 24 P 2 YY -0.015693 -0.006386 -0.022103 0.000000 0.000000 25 P 2 ZZ 0.043067 0.012685 0.043967 0.000000 0.000000 26 P 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 27 P 2 XZ 0.000000 0.000000 0.000000 -0.071698 0.000000 28 P 2 YZ 0.000000 0.000000 0.000000 0.000000 -0.071698 6 7 8 9 10 0.0203 0.0203 0.1678 0.2840 0.3201 EG EG A2U A1G EU 1 P 1 S 0.000000 0.000000 0.315493 0.107410 0.000000 2 P 1 X 0.000000 0.441678 0.000000 0.000000 -0.708883 3 P 1 Y 0.441678 0.000000 0.000000 0.000000 0.000000 4 P 1 Z 0.000000 0.000000 0.128070 -0.560989 0.000000 5 P 1 S 0.000000 0.000000 2.571147 -0.366667 0.000000 6 P 1 X 0.000000 0.590832 0.000000 0.000000 0.743053 7 P 1 Y 0.590832 0.000000 0.000000 0.000000 0.000000 8 P 1 Z 0.000000 0.000000 2.044104 1.020068 0.000000 9 P 1 XX 0.000000 0.000000 0.029914 0.058802 0.000000 10 P 1 YY 0.000000 0.000000 0.029914 0.058802 0.000000 11 P 1 ZZ 0.000000 0.000000 -0.086565 -0.112837 0.000000 12 P 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 13 P 1 XZ 0.000000 -0.045949 0.000000 0.000000 -0.136481 14 P 1 YZ -0.045949 0.000000 0.000000 0.000000 0.000000 15 P 2 S 0.000000 0.000000 -0.315493 0.107410 0.000000 16 P 2 X 0.000000 -0.441678 0.000000 0.000000 -0.708883 17 P 2 Y -0.441678 0.000000 0.000000 0.000000 0.000000 18 P 2 Z 0.000000 0.000000 0.128070 0.560989 0.000000 19 P 2 S 0.000000 0.000000 -2.571147 -0.366667 0.000000 20 P 2 X 0.000000 -0.590832 0.000000 0.000000 0.743053 21 P 2 Y -0.590832 0.000000 0.000000 0.000000 0.000000 22 P 2 Z 0.000000 0.000000 2.044104 -1.020068 0.000000 23 P 2 XX 0.000000 0.000000 -0.029914 0.058802 0.000000 24 P 2 YY 0.000000 0.000000 -0.029914 0.058802 0.000000 25 P 2 ZZ 0.000000 0.000000 0.086565 -0.112837 0.000000 26 P 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 27 P 2 XZ 0.000000 -0.045949 0.000000 0.000000 0.136481 28 P 2 YZ -0.045949 0.000000 0.000000 0.000000 0.000000 11 12 13 14 15 0.3201 0.4110 0.4110 0.4539 0.6305 EU EG EG A2U EU 1 P 1 S 0.000000 0.000000 0.000000 0.107170 0.000000 2 P 1 X 0.000000 0.000000 -0.886696 0.000000 -0.328744 3 P 1 Y -0.708883 -0.886696 0.000000 0.000000 0.000000 4 P 1 Z 0.000000 0.000000 0.000000 0.962707 0.000000 5 P 1 S 0.000000 0.000000 0.000000 -0.507607 0.000000 6 P 1 X 0.000000 0.000000 1.297112 0.000000 0.159086 7 P 1 Y 0.743053 1.297112 0.000000 0.000000 0.000000 8 P 1 Z 0.000000 0.000000 0.000000 -0.950799 0.000000 9 P 1 XX 0.000000 0.000000 0.000000 0.077964 0.000000 10 P 1 YY 0.000000 0.000000 0.000000 0.077964 0.000000 11 P 1 ZZ 0.000000 0.000000 0.000000 -0.266587 0.000000 12 P 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 13 P 1 XZ 0.000000 0.000000 0.027099 0.000000 0.615062 14 P 1 YZ -0.136481 0.027099 0.000000 0.000000 0.000000 15 P 2 S 0.000000 0.000000 0.000000 -0.107170 0.000000 16 P 2 X 0.000000 0.000000 0.886696 0.000000 -0.328744 17 P 2 Y -0.708883 0.886696 0.000000 0.000000 0.000000 18 P 2 Z 0.000000 0.000000 0.000000 0.962707 0.000000 19 P 2 S 0.000000 0.000000 0.000000 0.507607 0.000000 20 P 2 X 0.000000 0.000000 -1.297112 0.000000 0.159086 21 P 2 Y 0.743053 -1.297112 0.000000 0.000000 0.000000 22 P 2 Z 0.000000 0.000000 0.000000 -0.950799 0.000000 23 P 2 XX 0.000000 0.000000 0.000000 -0.077964 0.000000 24 P 2 YY 0.000000 0.000000 0.000000 -0.077964 0.000000 25 P 2 ZZ 0.000000 0.000000 0.000000 0.266587 0.000000 26 P 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 27 P 2 XZ 0.000000 0.000000 0.027099 0.000000 -0.615062 28 P 2 YZ 0.136481 0.027099 0.000000 0.000000 0.000000 16 17 18 19 20 0.6305 0.7048 0.7048 0.7238 0.8529 EU B2G B1G A1G B2U 1 P 1 S 0.000000 0.000000 0.000000 0.047859 0.000000 2 P 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 3 P 1 Y -0.328744 0.000000 0.000000 0.000000 0.000000 4 P 1 Z 0.000000 0.000000 0.000000 -0.364729 0.000000 5 P 1 S 0.000000 0.000000 0.000000 -0.416726 0.000000 6 P 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 7 P 1 Y 0.159086 0.000000 0.000000 0.000000 0.000000 8 P 1 Z 0.000000 0.000000 0.000000 0.337159 0.000000 9 P 1 XX 0.000000 0.000000 0.595160 -0.193196 0.631171 10 P 1 YY 0.000000 0.000000 -0.595160 -0.193196 -0.631171 11 P 1 ZZ 0.000000 0.000000 0.000000 0.681636 0.000000 12 P 1 XY 0.000000 0.687231 0.000000 0.000000 0.000000 13 P 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 14 P 1 YZ 0.615062 0.000000 0.000000 0.000000 0.000000 15 P 2 S 0.000000 0.000000 0.000000 0.047859 0.000000 16 P 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 17 P 2 Y -0.328744 0.000000 0.000000 0.000000 0.000000 18 P 2 Z 0.000000 0.000000 0.000000 0.364729 0.000000 19 P 2 S 0.000000 0.000000 0.000000 -0.416726 0.000000 20 P 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 21 P 2 Y 0.159086 0.000000 0.000000 0.000000 0.000000 22 P 2 Z 0.000000 0.000000 0.000000 -0.337159 0.000000 23 P 2 XX 0.000000 0.000000 0.595160 -0.193196 -0.631171 24 P 2 YY 0.000000 0.000000 -0.595160 -0.193196 0.631171 25 P 2 ZZ 0.000000 0.000000 0.000000 0.681636 0.000000 26 P 2 XY 0.000000 0.687231 0.000000 0.000000 0.000000 27 P 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 28 P 2 YZ -0.615062 0.000000 0.000000 0.000000 0.000000 21 22 23 24 25 0.8529 1.1086 1.1086 1.4829 1.5853 B1U EG EG A2U A1G 1 P 1 S 0.000000 0.000000 0.000000 0.526083 -0.822103 2 P 1 X 0.000000 0.000000 0.172226 0.000000 0.000000 3 P 1 Y 0.000000 0.172226 0.000000 0.000000 0.000000 4 P 1 Z 0.000000 0.000000 0.000000 1.077179 0.137032 5 P 1 S 0.000000 0.000000 0.000000 2.657067 -0.754122 6 P 1 X 0.000000 0.000000 0.174185 0.000000 0.000000 7 P 1 Y 0.000000 0.174185 0.000000 0.000000 0.000000 8 P 1 Z 0.000000 0.000000 0.000000 1.154890 -0.368503 9 P 1 XX 0.000000 0.000000 0.000000 -0.692393 0.986935 10 P 1 YY 0.000000 0.000000 0.000000 -0.692393 0.986935 11 P 1 ZZ 0.000000 0.000000 0.000000 0.935279 0.478135 12 P 1 XY 0.728813 0.000000 0.000000 0.000000 0.000000 13 P 1 XZ 0.000000 0.000000 0.861573 0.000000 0.000000 14 P 1 YZ 0.000000 0.861573 0.000000 0.000000 0.000000 15 P 2 S 0.000000 0.000000 0.000000 -0.526083 -0.822103 16 P 2 X 0.000000 0.000000 -0.172226 0.000000 0.000000 17 P 2 Y 0.000000 -0.172226 0.000000 0.000000 0.000000 18 P 2 Z 0.000000 0.000000 0.000000 1.077179 -0.137032 19 P 2 S 0.000000 0.000000 0.000000 -2.657067 -0.754122 20 P 2 X 0.000000 0.000000 -0.174185 0.000000 0.000000 21 P 2 Y 0.000000 -0.174185 0.000000 0.000000 0.000000 22 P 2 Z 0.000000 0.000000 0.000000 1.154890 0.368503 23 P 2 XX 0.000000 0.000000 0.000000 0.692393 0.986935 24 P 2 YY 0.000000 0.000000 0.000000 0.692393 0.986935 25 P 2 ZZ 0.000000 0.000000 0.000000 -0.935279 0.478135 26 P 2 XY -0.728813 0.000000 0.000000 0.000000 0.000000 27 P 2 XZ 0.000000 0.000000 0.861573 0.000000 0.000000 28 P 2 YZ 0.000000 0.861573 0.000000 0.000000 0.000000 26 27 28 2.1621 3.6472 4.9166 A2U A1G A2U 1 P 1 S 1.894377 4.177937 -4.072647 2 P 1 X 0.000000 0.000000 0.000000 3 P 1 Y 0.000000 0.000000 0.000000 4 P 1 Z -0.706507 0.091306 0.089299 5 P 1 S 3.531363 -0.652714 4.360708 6 P 1 X 0.000000 0.000000 0.000000 7 P 1 Y 0.000000 0.000000 0.000000 8 P 1 Z 1.746384 -0.190328 1.860105 9 P 1 XX -1.200206 -1.541085 1.248554 10 P 1 YY -1.200206 -1.541085 1.248554 11 P 1 ZZ -1.824411 -1.645649 1.540407 12 P 1 XY 0.000000 0.000000 0.000000 13 P 1 XZ 0.000000 0.000000 0.000000 14 P 1 YZ 0.000000 0.000000 0.000000 15 P 2 S -1.894377 4.177937 4.072647 16 P 2 X 0.000000 0.000000 0.000000 17 P 2 Y 0.000000 0.000000 0.000000 18 P 2 Z -0.706507 -0.091306 0.089299 19 P 2 S -3.531363 -0.652714 -4.360708 20 P 2 X 0.000000 0.000000 0.000000 21 P 2 Y 0.000000 0.000000 0.000000 22 P 2 Z 1.746384 0.190328 1.860105 23 P 2 XX 1.200206 -1.541085 -1.248554 24 P 2 YY 1.200206 -1.541085 -1.248554 25 P 2 ZZ 1.824411 -1.645649 -1.540407 26 P 2 XY 0.000000 0.000000 0.000000 27 P 2 XZ 0.000000 0.000000 0.000000 28 P 2 YZ 0.000000 0.000000 0.000000 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 41.67% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -34.1279383846 TWO ELECTRON ENERGY = 14.3901689724 NUCLEAR REPULSION ENERGY = 7.0421175400 ------------------ TOTAL ENERGY = -12.6956518722 ELECTRON-ELECTRON POTENTIAL ENERGY = 14.3901689724 NUCLEUS-ELECTRON POTENTIAL ENERGY = -38.8458084570 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 7.0421175400 ------------------ TOTAL POTENTIAL ENERGY = -17.4135219446 TOTAL KINETIC ENERGY = 4.7178700724 VIRIAL RATIO (V/T) = 3.6909710690 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -5.3476006104 BARE H ENERGY= -34.1279383846 ELECTRONIC ENERGY = -19.7377694975 KINETIC ENERGY= 4.7178700724 N-N REPULSION= 7.0421175400 TOTAL ENERGY= -12.6956519576 SIGMA PART(1+2)= -12.5067824331 (K,V1,2)= 2.8004871245 -23.9607419806 8.6534724230 PI PART(1+2)= -7.2309870644 (K,V1,2)= 1.9173829479 -14.8850664764 5.7366964641 SIGMA SKELETON, ERROR= -5.4646648932 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.000000 1.000000 1.000000 1.000000 1.000000 2 1.000000 1.000000 1.000000 1.000000 1.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 P 1 S 1.48620 0.63720 2 P 1 X 0.70488 0.61280 3 P 1 Y 0.70488 0.61280 4 P 1 Z 1.02198 0.92005 5 P 1 S 0.37742 0.38621 6 P 1 X 0.26578 0.35530 7 P 1 Y 0.26578 0.35530 8 P 1 Z 0.07156 0.29989 9 P 1 XX -0.00214 0.23203 10 P 1 YY -0.00214 0.23203 11 P 1 ZZ 0.04712 0.29259 12 P 1 XY 0.00000 0.00000 13 P 1 XZ 0.02934 0.03189 14 P 1 YZ 0.02934 0.03189 15 P 2 S 1.48620 0.63720 16 P 2 X 0.70488 0.61280 17 P 2 Y 0.70488 0.61280 18 P 2 Z 1.02198 0.92005 19 P 2 S 0.37742 0.38621 20 P 2 X 0.26578 0.35530 21 P 2 Y 0.26578 0.35530 22 P 2 Z 0.07156 0.29989 23 P 2 XX -0.00214 0.23203 24 P 2 YY -0.00214 0.23203 25 P 2 ZZ 0.04712 0.29259 26 P 2 XY 0.00000 0.00000 27 P 2 XZ 0.02934 0.03189 28 P 2 YZ 0.02934 0.03189 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 1 4.3207846 2 0.6792154 4.3207846 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 PHOSPHORUS 5.000000 0.000000 5.000000 0.000000 2 PHOSPHORUS 5.000000 0.000000 5.000000 0.000000 ------------------------------- 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 1.879 2.795 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 PHOSPHORUS 2.795 2.795 0.000 2 PHOSPHORUS 2.795 2.795 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 50.00% REGENERATING AO INTEGRAL LIST IN C1 POINT GROUP FOR AO-DRIVEN CPHF -------------------- 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 90417 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 = 17 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 139 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 880 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 3453 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 8282 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 21281 2 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 46.15% --------------------------------------------- 1ST AND 2ND INTEGRAL DERIVATIVE CONTRIBUTIONS --------------------------------------------- ...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 52.94% ---------------------------------------------- TWO ELECTRON INTEGRAL DERIVATIVE CONTRIBUTIONS ---------------------------------------------- 13109 WORDS REQUIRED, 1000000 WORDS AVAILABLE THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS 102 STEP CPU TIME = 0.08 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 70.83% ...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 70.83% ------------------------------------------- COUPLED-PERTURBED CLOSED SHELL HARTREE-FOCK ------------------------------------------- THE CPHF HAS 115 INDEPENDENT ORBITAL ROTATIONS. SOLVING FOR 3 NUCLEAR RESPONSES AND 0 ELECTRIC FIELD RESPONSES -FA- WILL USE 2530 WORDS, -TA- WILL USE 8600 WORDS, -FCK- WILL USE 38588 WORDS, -WXY- AND -YA- WILL USE 37452 WORDS, THERE ARE 1000000 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 2.07596E-01 3 2 6.71855E-02 3 3 2.69113E-02 3 4 3.49491E-03 3 5 2.43226E-04 3 6 3.62193E-05 3 THE CPHF HAS CONVERGED AFTER 6 ITERATIONS. IT REQUIRED 18 FOCK-LIKE BUILDS TO FIND THE 3 SYMMETRY UNIQUE RESPONSES. TIME FOR -YA- = 0.020 ...... DONE WITH CPHF CONTRIBUTIONS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 70.37% --------------- ENERGY GRADIENT --------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 PHOSPHORUS 0.000000000 0.000000000 0.000000164 2 PHOSPHORUS 0.000000000 0.000000000 -0.000000164 ------------------------------- CARTESIAN FORCE CONSTANT MATRIX ------------------------------- 1 2 PHOSPHORUS PHOSPHORUS X Y Z X Y Z 1 PHOSPHORUS X 0.000001 0.000000 0.000000-0.000001 0.000000 0.000000 Y 0.000000 0.000001 0.000000 0.000000-0.000001 0.000000 Z 0.000000 0.000000 0.488723 0.000000 0.000000-0.488723 2 PHOSPHORUS X-0.000001 0.000000 0.000000 0.000001 0.000000 0.000000 Y 0.000000-0.000001 0.000000 0.000000 0.000001 0.000000 Z 0.000000 0.000000-0.488723 0.000000 0.000000 0.488723 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z PHOSPHORUS D/DX 0.000000000 0.000000000 0.000000000 D/DY 0.000000000 0.000000000 0.000000000 D/DZ 0.000000000 0.000000000 0.000000000 PHOSPHORUS D/DX 0.000000000 0.000000000 0.000000000 D/DY 0.000000000 0.000000000 0.000000000 D/DZ 0.000000000 0.000000000 0.000000000 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ATOMIC WEIGHTS (AMU) 1 PHOSPHORUS 30.97376 2 PHOSPHORUS 30.97376 MODES 1 TO 5 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. ANALYZING SYMMETRY OF NORMAL MODES... WATCH OUT!! THE COUNTING OF DEGENERATE MODES COUNTS INDIVIDUAL MODES, E.G. 2*E MEANS ONE (1) SET OF DEGENERATE E MODES --- SYMMETRY FOR NORMAL MODES --- INCLUDING TRANSLATION AND ROTATION 1*A1G 0*A1U 0*B1G 0*B1U 0*A2G 1*A2U 0*B2G 0*B2U 2*EG 2*EU EXCLUDING TRANSLATION AND ROTATION (SAYVETZ < 0.01) 1*A1G 0*A1U 0*B1G 0*B1U 0*A2G 0*A2U 0*B2G 0*B2U 0*EG 0*EU FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2, REDUCED MASSES IN AMU. 1 2 3 4 5 FREQUENCY: 0.00 0.00 0.00 0.96 0.96 SYMMETRY: A2U EU EU EG EG REDUCED MASS: 30.97376 30.97376 30.97376 30.97376 30.97376 IR INTENSITY: 0.00000 0.00000 0.00000 0.00000 0.00000 1 PHOSPHORUS X 0.00000000 0.00000000 0.12705391 0.00000000 -0.12705391 Y 0.00000000 0.12705391 0.00000000 0.12705391 0.00000000 Z 0.12705391 0.00000000 0.00000000 0.00000000 0.00000000 2 PHOSPHORUS X 0.00000000 0.00000000 0.12705391 0.00000000 0.12705391 Y 0.00000000 0.12705391 0.00000000 -0.12705391 0.00000000 Z 0.12705391 0.00000000 0.00000000 0.00000000 0.00000000 TRANS. SAYVETZ X 0.00000000 0.00000000 7.87067469 0.00000000 0.00000000 Y 0.00000000 7.87067469 0.00000000 0.00000000 0.00000000 Z 7.87067469 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 7.87067469 7.87067469 7.87067469 0.00000000 0.00000000 ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 13.97071733 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00000000 13.97071733 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00000000 0.00000000 0.00000000 13.97071733 13.97071733 6 FREQUENCY: 913.17 SYMMETRY: A1G REDUCED MASS: 30.97376 IR INTENSITY: 0.00000 1 PHOSPHORUS X 0.00000000 Y 0.00000000 Z 0.12705391 2 PHOSPHORUS X 0.00000000 Y 0.00000000 Z -0.12705391 TRANS. SAYVETZ X 0.00000000 Y 0.00000000 Z 0.00000000 TOTAL 0.00000000 ROT. SAYVETZ X 0.00000000 Y 0.00000000 Z 0.00000000 TOTAL 0.00000000 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 0.000 A2U 30.973760 0.000000 2 0.000 EU 30.973760 0.000000 3 0.000 EU 30.973760 0.000000 4 0.960 EG 30.973760 0.000000 5 0.960 EG 30.973760 0.000000 6 913.175 A1G 30.973760 0.000000 ------------------------------- THERMOCHEMISTRY AT T= 298.15 K ------------------------------- USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS. P= 1.01325E+05 PASCAL. ALL FREQUENCIES ARE SCALED BY 1.00000 THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2) 0.00000 195.18094 195.18094 THE ROTATIONAL SYMMETRY NUMBER IS 2.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 0.00000 9.23803 9.23803 THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.002080 HARTREE/MOLECULE 456.587362 CM**-1/MOLECULE 1.305450 KCAL/MOL 5.462003 KJ/MOL Q LN Q ELEC. 1.00000E+00 0.000000 TRANS. 1.91642E+07 16.768552 ROT. 3.35932E+02 5.816910 VIB. 1.01235E+00 0.012270 TOT. 6.51734E+09 22.597732 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 -41.568 12.472 20.786 160.207 ROT. 2.479 2.479 -14.420 8.314 8.314 56.679 VIB. 5.597 5.597 5.432 2.018 2.018 0.554 TOTAL 11.794 14.273 -50.556 22.804 31.118 217.440 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 134.864 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 -9.935 2.981 4.968 38.290 ROT. 0.592 0.592 -3.446 1.987 1.987 13.547 VIB. 1.338 1.338 1.298 0.482 0.482 0.132 TOTAL 2.819 3.411 -12.083 5.450 7.437 51.969 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 32.233 CAL/MOL ......END OF NORMAL COORDINATE ANALYSIS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 70.37% 809342 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:28:04 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.161 + 0.30 = 0.192 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 15769 Jun 20 13:28 /mnt/disk2/nikita/scr/exam18.dat -rw-r--r-- 1 nikita 537 Jun 20 13:28 /mnt/disk2/nikita/scr/exam18.F05 -rw-r--r-- 1 nikita 360032 Jun 20 13:28 /mnt/disk2/nikita/scr/exam18.F08 -rw-r--r-- 1 nikita 3631920 Jun 20 13:28 /mnt/disk2/nikita/scr/exam18.F10 -rw-r--r-- 1 nikita 19536 Jun 20 13:28 /mnt/disk2/nikita/scr/exam18.F18 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:28:07 EDT 2013 0.261u 0.138s 0:03.65 10.6% 0+0k 0+0io 0pf+0w