From 6e0a411d6b666dbc8f74d972bb6f484ea2678170 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Fri, 28 Dec 2018 14:26:53 +0100 Subject: [PATCH] added ROHF_b2.gms.out --- scripts/module/module_handler.py | 1 - tests/input/ROHF_b2.gms.out | 2755 ++++++++++++++++++++++++++++++ 2 files changed, 2755 insertions(+), 1 deletion(-) create mode 100644 tests/input/ROHF_b2.gms.out diff --git a/scripts/module/module_handler.py b/scripts/module/module_handler.py index a31a1d0c..22677d33 100755 --- a/scripts/module/module_handler.py +++ b/scripts/module/module_handler.py @@ -84,7 +84,6 @@ def get_dict_child(l_root_abs=None): except IOError: pass else: -# print module_rel if module_rel not in d_ref: d_ref[module_rel] = l_children else: diff --git a/tests/input/ROHF_b2.gms.out b/tests/input/ROHF_b2.gms.out new file mode 100644 index 00000000..3f2b579a --- /dev/null +++ b/tests/input/ROHF_b2.gms.out @@ -0,0 +1,2755 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host quad7 +under operating system Linux at Wed Nov 15 13:27:29 CET 2017 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/sda1 1922860892 1593693036 231492132 88% /scr +GAMESS temporary binary files will be written to /scr/giner +GAMESS supplementary output files will be written to /scr/giner +Copying input file ROHF_Ag.inp to your run's scratch directory... + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /opt/gamess/gamess.00.x ROHF_Ag + + ****************************************************** + * GAMESS VERSION = 5 DEC 2014 (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 LINUX 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, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, + CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, 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, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, + TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, + PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, AARON WEST, 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 + NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA + 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: ANNA POMOGAEVA, 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 + UNIVERSITY OF COPENHAGEN: CASPER STEINMANN + TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA + NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE + + EXECUTION OF GAMESS BEGUN Wed Nov 15 13:27:29 2017 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $CONTRL + INPUT CARD> EXETYP= RUN + INPUT CARD> COORD= UNIQUE UNITS= BOHR + INPUT CARD> RUNTYP= ENERGY + INPUT CARD> SCFTYP= ROHF + INPUT CARD> CITYP= NONE + INPUT CARD> MULT= 2 + INPUT CARD> ICHARG= +2 + INPUT CARD> MAXIT=200 + INPUT CARD> ISPHER=1 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $SYSTEM + INPUT CARD> MEMORY=350000000 + INPUT CARD> MEMDDI=200 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $GUESS + INPUT CARD> GUESS=MOREAD + INPUT CARD> NORB=87 + INPUT CARD> $END + INPUT CARD> NORDER=1 + INPUT CARD> IORDER(34)=31 + INPUT CARD> IORDER(31)=34 + INPUT CARD> + INPUT CARD> $SCF + INPUT CARD> DAMP=.F. SOSCF=.F. DEM=.F. SHIFT=.T. + INPUT CARD> DIRSCF=.F. EXTRAP=.F. DIIS=.T. NOCONV=.F. + INPUT CARD> COUPLE=.F. RSTRCT=.T. + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $TRANS + INPUT CARD> DIRTRF=.FALSE. + INPUT CARD> AOINTS=DIST + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $MCSCF + INPUT CARD> FOCAS=.F. SOSCF=.F. FULLNR=.T. + INPUT CARD> CISTEP=GUGA EKT=.F. QUAD=.F. JACOBI=.f. + INPUT CARD> MAXIT=1000 + INPUT CARD> $END + INPUT CARD> + INPUT CARD> $DRT + INPUT CARD> NMCC=21 NDOC=10 NALP=1 NVAL=4 NEXT=0 ISTSYM=1 + INPUT CARD> GROUP=C1 + INPUT CARD> IEXCIT=2 + INPUT CARD> MXNINT=6000000 + INPUT CARD> NPRT=2 + INPUT CARD> $END + INPUT CARD> + 350000000 WORDS OF MEMORY AVAILABLE + + BASIS OPTIONS + ------------- + GBASIS=N31 IGAUSS= 6 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + BLALA + + THE POINT GROUP OF THE MOLECULE IS DN + THE ORDER OF THE PRINCIPAL AXIS IS 2 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + CU 29.0 0.0000000000 0.0000000000 0.0000000000 + N 7.0 -2.6951374965 0.0000000000 2.6951374965 + N 7.0 2.6951374965 0.0000000000 -2.6951374965 + N 7.0 -2.6951374965 0.0000000000 -2.6951374965 + N 7.0 2.6951374965 0.0000000000 2.6951374965 + H 1.0 -3.2517012440 -1.7594000000 3.2517012440 + H 1.0 3.2517012440 -1.7594000000 -3.2517012440 + H 1.0 -3.2517012440 1.7594000000 -3.2517012440 + H 1.0 3.2517012440 1.7594000000 3.2517012440 + H 1.0 -4.3293319785 0.8793000000 2.1740705094 + H 1.0 4.3293319785 0.8793000000 -2.1740705094 + H 1.0 -4.3293319785 -0.8793000000 -2.1740705094 + H 1.0 4.3293319785 -0.8793000000 2.1740705094 + H 1.0 -2.1740705094 0.8793000000 4.3293319785 + H 1.0 2.1740705094 0.8793000000 -4.3293319785 + H 1.0 -2.1740705094 -0.8793000000 -4.3293319785 + H 1.0 2.1740705094 -0.8793000000 4.3293319785 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CU 2 N 3 N 4 N 5 N + + 1 CU 0.0000000 2.0169591 * 2.0169591 * 2.0169591 * 2.0169591 * + 2 N 2.0169591 * 0.0000000 4.0339182 2.8524109 * 2.8524109 * + 3 N 2.0169591 * 4.0339182 0.0000000 2.8524109 * 2.8524109 * + 4 N 2.0169591 * 2.8524109 * 2.8524109 * 0.0000000 4.0339182 + 5 N 2.0169591 * 2.8524109 * 2.8524109 * 4.0339182 0.0000000 + 6 H 2.6054987 * 1.0199560 * 4.5467773 3.2949579 3.2949579 + 7 H 2.6054987 * 4.5467773 1.0199560 * 3.2949579 3.2949579 + 8 H 2.6054987 * 3.2949579 3.2949579 1.0199560 * 4.5467773 + 9 H 2.6054987 * 3.2949579 3.2949579 4.5467773 1.0199560 * + 10 H 2.6055124 * 1.0199912 * 4.5467852 2.7574627 * 3.7563330 + 11 H 2.6055124 * 4.5467852 1.0199912 * 3.7563330 2.7574627 * + 12 H 2.6055124 * 2.7574627 * 3.7563330 1.0199912 * 4.5467852 + 13 H 2.6055124 * 3.7563330 2.7574627 * 4.5467852 1.0199912 * + 14 H 2.6055124 * 1.0199912 * 4.5467852 3.7563330 2.7574627 * + 15 H 2.6055124 * 4.5467852 1.0199912 * 2.7574627 * 3.7563330 + 16 H 2.6055124 * 3.7563330 2.7574627 * 1.0199912 * 4.5467852 + 17 H 2.6055124 * 2.7574627 * 3.7563330 4.5467852 1.0199912 * + + 6 H 7 H 8 H 9 H 10 H + + 1 CU 2.6054987 * 2.6054987 * 2.6054987 * 2.6054987 * 2.6055124 * + 2 N 1.0199560 * 4.5467773 3.2949579 3.2949579 1.0199912 * + 3 N 4.5467773 1.0199560 * 3.2949579 3.2949579 4.5467852 + 4 N 3.2949579 3.2949579 1.0199560 * 4.5467773 2.7574627 * + 5 N 3.2949579 3.2949579 4.5467773 1.0199560 * 3.7563330 + 6 H 0.0000000 4.8669490 3.9129141 3.9129141 1.6124990 * + 7 H 4.8669490 0.0000000 3.9129141 3.9129141 5.1271186 + 8 H 3.9129141 3.9129141 0.0000000 4.8669490 2.9640948 * + 9 H 3.9129141 3.9129141 4.8669490 0.0000000 4.0787151 + 10 H 1.6124990 * 5.1271186 2.9640948 * 4.0787151 0.0000000 + 11 H 5.1271186 1.6124990 * 4.0787151 2.9640948 * 5.1272549 + 12 H 2.9640948 * 4.0787151 1.6124990 * 5.1271186 2.4820051 * + 13 H 4.0787151 2.9640948 * 5.1271186 1.6124990 * 4.6755179 + 14 H 1.6124990 * 5.1271186 4.0787151 2.9640948 * 1.6129323 * + 15 H 5.1271186 1.6124990 * 2.9640948 * 4.0787151 4.8669490 + 16 H 4.0787151 2.9640948 * 1.6124990 * 5.1271186 3.7430480 + 17 H 2.9640948 * 4.0787151 5.1271186 1.6124990 * 3.7430480 + + 11 H 12 H 13 H 14 H 15 H + + 1 CU 2.6055124 * 2.6055124 * 2.6055124 * 2.6055124 * 2.6055124 * + 2 N 4.5467852 2.7574627 * 3.7563330 1.0199912 * 4.5467852 + 3 N 1.0199912 * 3.7563330 2.7574627 * 4.5467852 1.0199912 * + 4 N 3.7563330 1.0199912 * 4.5467852 3.7563330 2.7574627 * + 5 N 2.7574627 * 4.5467852 1.0199912 * 2.7574627 * 3.7563330 + 6 H 5.1271186 2.9640948 * 4.0787151 1.6124990 * 5.1271186 + 7 H 1.6124990 * 4.0787151 2.9640948 * 5.1271186 1.6124990 * + 8 H 4.0787151 1.6124990 * 5.1271186 4.0787151 2.9640948 * + 9 H 2.9640948 * 5.1271186 1.6124990 * 2.9640948 * 4.0787151 + 10 H 5.1272549 2.4820051 * 4.6755179 1.6129323 * 4.8669490 + 11 H 0.0000000 4.6755179 2.4820051 * 4.8669490 1.6129323 * + 12 H 4.6755179 0.0000000 5.1272549 3.7430480 3.7430480 + 13 H 2.4820051 * 5.1272549 0.0000000 3.7430480 3.7430480 + 14 H 4.8669490 3.7430480 3.7430480 0.0000000 5.1272549 + 15 H 1.6129323 * 3.7430480 3.7430480 5.1272549 0.0000000 + 16 H 3.7430480 1.6129323 * 4.8669490 4.6755179 2.4820051 * + 17 H 3.7430480 4.8669490 1.6129323 * 2.4820051 * 4.6755179 + + 16 H 17 H + + 1 CU 2.6055124 * 2.6055124 * + 2 N 3.7563330 2.7574627 * + 3 N 2.7574627 * 3.7563330 + 4 N 1.0199912 * 4.5467852 + 5 N 4.5467852 1.0199912 * + 6 H 4.0787151 2.9640948 * + 7 H 2.9640948 * 4.0787151 + 8 H 1.6124990 * 5.1271186 + 9 H 5.1271186 1.6124990 * + 10 H 3.7430480 3.7430480 + 11 H 3.7430480 3.7430480 + 12 H 1.6129323 * 4.8669490 + 13 H 4.8669490 1.6129323 * + 14 H 4.6755179 2.4820051 * + 15 H 2.4820051 * 4.6755179 + 16 H 0.0000000 5.1272549 + 17 H 5.1272549 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) + + CU + + 1 S 1 76794.3800000 0.001748161083 + 1 S 2 11530.7000000 0.013396020638 + 1 S 3 2626.5750000 0.066108853150 + 1 S 4 740.4903000 0.229826510951 + 1 S 5 237.3528000 0.478767522812 + 1 S 6 81.1581800 0.353073916823 + + 2 L 7 1610.8140000 0.002364054998 0.003963306847 + 2 L 8 383.6367000 0.031536349971 0.031102228803 + 2 L 9 124.1733000 0.126945199883 0.136134994761 + 2 L 10 46.7467800 -0.022628399979 0.349291386558 + 2 L 11 19.0656900 -0.619207999430 0.462477982202 + 2 L 12 7.8715670 -0.458539299578 0.202010192226 + + 3 L 13 64.4573200 -0.004331075387 -0.007523724515 + 3 L 14 21.8521200 0.074123076623 -0.029756868084 + 3 L 15 9.4053430 0.254210822713 0.068496535589 + 3 L 16 3.9991680 -0.287484325686 0.402714074065 + 3 L 17 1.6702970 -0.729143665148 0.490848968389 + 3 L 18 0.6596270 -0.211395118888 0.175926788670 + + 4 L 19 2.6000880 0.050275770029 -0.170291095031 + 4 L 20 0.9630940 0.265004000152 0.093101327283 + 4 L 21 0.1361610 -1.120155000642 0.981433571362 + + 5 L 22 0.0473320 1.000000000000 1.000000000000 + + 6 D 23 30.8534100 0.091999053845 + 6 D 24 8.2649850 0.398502116657 + 6 D 25 2.4953320 0.691789728916 + + 7 D 26 0.6676580 1.000000000000 + + N + + 17 S 27 4173.5114600 0.001834772160 + 17 S 28 627.4579110 0.013994627002 + 17 S 29 142.9020930 0.068586551812 + 17 S 30 40.2343293 0.232240873040 + 17 S 31 12.8202129 0.469069948082 + 17 S 32 4.3904370 0.360455199063 + + 18 L 33 11.6263619 -0.114961181702 0.067579743878 + 18 L 34 2.7162798 -0.169117478561 0.323907295893 + 18 L 35 0.7722184 1.145851947027 0.740895139755 + + 19 L 36 0.2120315 1.000000000000 1.000000000000 + + H + + 26 S 37 18.7311370 0.033494604338 + 26 S 38 2.8253944 0.234726953484 + 26 S 39 0.6401217 0.813757326146 + + 27 S 40 0.1612778 1.000000000000 + + H + + 34 S 41 18.7311370 0.033494604338 + 34 S 42 2.8253944 0.234726953484 + 34 S 43 0.6401217 0.813757326146 + + 35 S 44 0.1612778 1.000000000000 + + H + + 42 S 45 18.7311370 0.033494604338 + 42 S 46 2.8253944 0.234726953484 + 42 S 47 0.6401217 0.813757326146 + + 43 S 48 0.1612778 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 43 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 89 + NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. + THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. + NUMBER OF ELECTRONS = 67 + CHARGE OF MOLECULE = 2 + SPIN MULTIPLICITY = 2 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 34 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 33 + TOTAL NUMBER OF ATOMS = 17 + THE NUCLEAR REPULSION ENERGY IS 425.1940993151 + + $CONTRL OPTIONS + --------------- + SCFTYP=ROHF RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE + DFTTYP=NONE TDDFT =NONE + MULT = 2 ICHARG= 2 NZVAR = 0 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =BOHR + 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= 350000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 200 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 200000000 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 550000000 WORDS. + TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 mem10= 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 + LEVEL SHIFTING IN EFFECT + RESTRICTION OF ORBITAL MIXING IN EFFECT + DIIS IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 89 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = F AOINTS =DIST + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + ------------------------------------------ + THE POINT GROUP IS DN , NAXIS= 2, ORDER= 4 + ------------------------------------------ + + -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- + AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS + SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 87 + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A = 24 B1 = 21 B3 = 21 B2 = 21 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 0.12 TOTAL CPU TIME = 0.1 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 92.31% + + ******************** + 1 ELECTRON INTEGRALS + ******************** + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 92.86% + + ------------- + GUESS OPTIONS + ------------- + GUESS =MOREAD NORB = 87 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 MOREAD ROUTINE. + + STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX + NUMBER OF CARTESIAN ATOMIC ORBITALS= 89 + NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 2 + NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 + TOTAL NUMBER OF MOS IN VARIATION SPACE= 87 + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S). + 34 ORBITALS ARE OCCUPIED ( 13 CORE ORBITALS). + 14=A 15=B1 16=B3 17=B2 18=A 19=B2 20=B3 + 21=B1 22=B3 23=B1 24=A 25=B2 26=A 27=B2 + 28=B3 29=B1 30=B3 31=B1 32=A 33=A 34=B2 + 35=A 36=A 37=B3 38=B1 39=B3 40=A 41=A + 42=A 43=A 44=A + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S). + 33 ORBITALS ARE OCCUPIED ( 13 CORE ORBITALS). + 14=A 15=B1 16=B3 17=B2 18=A 19=B2 20=B3 + 21=B1 22=B3 23=B1 24=A 25=B2 26=A 27=B2 + 28=B3 29=B1 30=B3 31=B1 32=A 33=A 34=B2 + 35=A 36=A 37=B3 38=B1 39=B3 40=A 41=A + 42=A 43=A + ...... END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 87.50% + + ---------------------- + 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 91342 WORDS OF MEMORY. + SCHWARZ INEQUALITY OVERHEAD: 3951 INTEGRALS, T= 0.01 + II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 + II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 + II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 + II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776 + II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2074 + II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 5929 + II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC =14065 + II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC =14065 + II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC =14065 + II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =14065 + II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =14065 + II,JST,KST,LST = 13 1 1 1 NREC = 1 INTLOC =14065 + II,JST,KST,LST = 14 1 1 1 NREC = 1 INTLOC =14065 + II,JST,KST,LST = 15 1 1 1 NREC = 1 INTLOC =14065 + II,JST,KST,LST = 16 1 1 1 NREC = 1 INTLOC =14065 + II,JST,KST,LST = 17 1 1 1 NREC = 1 INTLOC =14065 + II,JST,KST,LST = 18 1 1 1 NREC = 2 INTLOC = 4018 + II,JST,KST,LST = 19 1 1 1 NREC = 6 INTLOC = 7222 + II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 2051 + II,JST,KST,LST = 21 1 1 1 NREC = 19 INTLOC = 2051 + II,JST,KST,LST = 22 1 1 1 NREC = 19 INTLOC = 2051 + II,JST,KST,LST = 23 1 1 1 NREC = 19 INTLOC = 2051 + II,JST,KST,LST = 24 1 1 1 NREC = 19 INTLOC = 2051 + II,JST,KST,LST = 25 1 1 1 NREC = 19 INTLOC = 2051 + II,JST,KST,LST = 26 1 1 1 NREC = 19 INTLOC = 2051 + II,JST,KST,LST = 27 1 1 1 NREC = 26 INTLOC = 4759 + II,JST,KST,LST = 28 1 1 1 NREC = 37 INTLOC = 4005 + II,JST,KST,LST = 29 1 1 1 NREC = 37 INTLOC = 4005 + II,JST,KST,LST = 30 1 1 1 NREC = 37 INTLOC = 4005 + II,JST,KST,LST = 31 1 1 1 NREC = 37 INTLOC = 4005 + II,JST,KST,LST = 32 1 1 1 NREC = 37 INTLOC = 4005 + II,JST,KST,LST = 33 1 1 1 NREC = 37 INTLOC = 4005 + II,JST,KST,LST = 34 1 1 1 NREC = 37 INTLOC = 4005 + II,JST,KST,LST = 35 1 1 1 NREC = 47 INTLOC = 983 + II,JST,KST,LST = 36 1 1 1 NREC = 61 INTLOC =14537 + II,JST,KST,LST = 37 1 1 1 NREC = 61 INTLOC =14537 + II,JST,KST,LST = 38 1 1 1 NREC = 61 INTLOC =14537 + II,JST,KST,LST = 39 1 1 1 NREC = 61 INTLOC =14537 + II,JST,KST,LST = 40 1 1 1 NREC = 61 INTLOC =14537 + II,JST,KST,LST = 41 1 1 1 NREC = 61 INTLOC =14537 + II,JST,KST,LST = 42 1 1 1 NREC = 61 INTLOC =14537 + II,JST,KST,LST = 43 1 1 1 NREC = 75 INTLOC = 904 + SCHWARZ INEQUALITY TEST SKIPPED 27670 INTEGRAL BLOCKS. + TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1406679 + 94 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.33 TOTAL CPU TIME = 0.5 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 97.92% + + --------------------------- + ROHF SCF CALCULATION + --------------------------- + + NUCLEAR ENERGY = 425.1940993151 + MAXIT =200 NPUNCH= 2 MULT= 2 + EXTRAP=F DAMP=F SHIFT=T RSTRCT=T DIIS=T SOSCF=F + DENSITY MATRIX CONV= 1.00E-05 + ROHF CANONICALIZATION PARAMETERS + C-C O-O V-V + ALPHA -0.5000 0.5000 1.5000 + BETA 1.5000 0.5000 -0.5000 + MEMORY REQUIRED FOR UHF/ROHF ITERS= 123264 WORDS. + + ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. 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END OF ROHF CALCULATION ...... + STEP CPU TIME = 0.12 TOTAL CPU TIME = 0.6 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 98.33% + + ---------------------------------------------------------------- + PROPERTY VALUES FOR THE ROHF SELF-CONSISTENT FIELD WAVEFUNCTION + ---------------------------------------------------------------- + + ----------------- + ENERGY COMPONENTS + ----------------- + + WAVEFUNCTION NORMALIZATION = 1.0000000000 + + ONE ELECTRON ENERGY = -3411.8569756487 + TWO ELECTRON ENERGY = 1123.6869727503 + NUCLEAR REPULSION ENERGY = 425.1940993151 + ------------------ + TOTAL ENERGY = -1862.9759035833 + + ELECTRON-ELECTRON POTENTIAL ENERGY = 1123.6869727503 + NUCLEUS-ELECTRON POTENTIAL ENERGY = -5274.7488533722 + NUCLEUS-NUCLEUS POTENTIAL ENERGY = 425.1940993151 + ------------------ + TOTAL POTENTIAL ENERGY = -3725.8677813068 + TOTAL KINETIC ENERGY = 1862.8918777235 + VIRIAL RATIO (V/T) = 2.0000451051 + + --------------------------------------- + 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0.00 0.29 + 12 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 + 13 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 + 14 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 + 15 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 + 16 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 + 17 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 CU 3.17 6.16 4.03 0.00 0.00 0.00 0.00 13.37 + 2 N 1.87 2.19 0.00 0.00 0.00 0.00 0.00 4.05 + 3 N 1.87 2.19 0.00 0.00 0.00 0.00 0.00 4.05 + 4 N 1.87 2.19 0.00 0.00 0.00 0.00 0.00 4.05 + 5 N 1.87 2.19 0.00 0.00 0.00 0.00 0.00 4.05 + 6 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28 + 7 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28 + 8 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28 + 9 H 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.28 + 10 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 + 11 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 + 12 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 + 13 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 + 14 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 + 15 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 + 16 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 + 17 H 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.29 + + ATOMIC SPIN POPULATION (ALPHA MINUS BETA) + ATOM MULL.POP. LOW.POP. + 1 CU 0.931917 0.922796 + 2 N 0.016512 0.018990 + 3 N 0.016512 0.018990 + 4 N 0.016512 0.018990 + 5 N 0.016512 0.018990 + 6 H 0.000143 0.000081 + 7 H 0.000143 0.000081 + 8 H 0.000143 0.000081 + 9 H 0.000143 0.000081 + 10 H 0.000183 0.000115 + 11 H 0.000183 0.000115 + 12 H 0.000183 0.000115 + 13 H 0.000183 0.000115 + 14 H 0.000183 0.000115 + 15 H 0.000183 0.000115 + 16 H 0.000183 0.000115 + 17 H 0.000183 0.000115 + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 CU 1 S 1.99997 1.99915 + 2 CU 1 S 1.99957 1.96483 + 3 CU 1 X 1.99972 1.99741 + 4 CU 1 Y 1.99979 1.99682 + 5 CU 1 Z 1.99972 1.99741 + 6 CU 1 S 2.00007 0.79175 + 7 CU 1 X 2.00062 1.98894 + 8 CU 1 Y 1.99878 1.98746 + 9 CU 1 Z 2.00062 1.98894 + 10 CU 1 S 0.29692 0.27688 + 11 CU 1 X 0.12340 0.30860 + 12 CU 1 Y 0.00784 0.04053 + 13 CU 1 Z 0.12340 0.30860 + 14 CU 1 S 0.04814 0.14261 + 15 CU 1 X 0.03080 0.08718 + 16 CU 1 Y 0.01071 0.04102 + 17 CU 1 Z 0.03080 0.08718 + 18 CU 1 XX 1.35700 1.26748 + 19 CU 1 YY 1.33395 1.20052 + 20 CU 1 ZZ 1.35880 1.26748 + 21 CU 1 XY 0.74905 1.32986 + 22 CU 1 XZ 1.35880 0.73319 + 23 CU 1 YZ 0.00000 1.32986 + 24 CU 1 XX 0.61969 0.48203 + 25 CU 1 YY 0.62581 0.55676 + 26 CU 1 ZZ 0.63164 0.48203 + 27 CU 1 XY 0.33426 0.66307 + 28 CU 1 XZ 0.63164 0.37896 + 29 CU 1 YZ 0.00000 0.66307 + 30 N 2 S 1.99775 1.99232 + 31 N 2 S 0.75393 0.71061 + 32 N 2 X 0.85896 0.81878 + 33 N 2 Y 0.78998 0.73439 + 34 N 2 Z 0.85896 0.81878 + 35 N 2 S 0.98515 0.57961 + 36 N 2 X 0.66326 0.64477 + 37 N 2 Y 0.55098 0.57085 + 38 N 2 Z 0.66326 0.64477 + 39 N 3 S 1.99775 1.99232 + 40 N 3 S 0.75393 0.71061 + 41 N 3 X 0.85896 0.81878 + 42 N 3 Y 0.78998 0.73439 + 43 N 3 Z 0.85896 0.81878 + 44 N 3 S 0.98515 0.57961 + 45 N 3 X 0.66326 0.64477 + 46 N 3 Y 0.55098 0.57085 + 47 N 3 Z 0.66326 0.64477 + 48 N 4 S 1.99775 1.99232 + 49 N 4 S 0.75393 0.71061 + 50 N 4 X 0.85896 0.81878 + 51 N 4 Y 0.78998 0.73439 + 52 N 4 Z 0.85896 0.81878 + 53 N 4 S 0.98515 0.57961 + 54 N 4 X 0.66326 0.64477 + 55 N 4 Y 0.55098 0.57085 + 56 N 4 Z 0.66326 0.64477 + 57 N 5 S 1.99775 1.99232 + 58 N 5 S 0.75393 0.71061 + 59 N 5 X 0.85896 0.81878 + 60 N 5 Y 0.78998 0.73439 + 61 N 5 Z 0.85896 0.81878 + 62 N 5 S 0.98515 0.57961 + 63 N 5 X 0.66326 0.64477 + 64 N 5 Y 0.55098 0.57085 + 65 N 5 Z 0.66326 0.64477 + 66 H 6 S 0.49305 0.46787 + 67 H 6 S 0.06947 0.24266 + 68 H 7 S 0.49305 0.46787 + 69 H 7 S 0.06947 0.24266 + 70 H 8 S 0.49305 0.46787 + 71 H 8 S 0.06947 0.24266 + 72 H 9 S 0.49305 0.46787 + 73 H 9 S 0.06947 0.24266 + 74 H 10 S 0.49573 0.47192 + 75 H 10 S 0.07795 0.24542 + 76 H 11 S 0.49573 0.47192 + 77 H 11 S 0.07795 0.24542 + 78 H 12 S 0.49573 0.47192 + 79 H 12 S 0.07795 0.24542 + 80 H 13 S 0.49573 0.47192 + 81 H 13 S 0.07795 0.24542 + 82 H 14 S 0.49573 0.47192 + 83 H 14 S 0.07795 0.24542 + 84 H 15 S 0.49573 0.47192 + 85 H 15 S 0.07795 0.24542 + 86 H 16 S 0.49573 0.47192 + 87 H 16 S 0.07795 0.24542 + 88 H 17 S 0.49573 0.47192 + 89 H 17 S 0.07795 0.24542 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 27.2314970 + 2 0.1205047 7.1650605 + 3 0.1205047 -0.0000036 7.1650605 + 4 0.1205047 -0.0299430 -0.0299430 7.1650605 + 5 0.1205047 -0.0299430 -0.0299430 -0.0000036 7.1650605 + 6 -0.0006555 0.2952134 -0.0000089 0.0004059 0.0004059 + 7 -0.0006555 -0.0000089 0.2952134 0.0004059 0.0004059 + 8 -0.0006555 0.0004059 0.0004059 0.2952134 -0.0000089 + 9 -0.0006555 0.0004059 0.0004059 -0.0000089 0.2952134 + 10 -0.0049228 0.3004365 -0.0000122 -0.0005808 0.0004344 + 11 -0.0049228 -0.0000122 0.3004365 0.0004344 -0.0005808 + 12 -0.0049228 -0.0005808 0.0004344 0.3004365 -0.0000122 + 13 -0.0049228 0.0004344 -0.0005808 -0.0000122 0.3004365 + 14 -0.0049228 0.3004365 -0.0000122 0.0004344 -0.0005808 + 15 -0.0049228 -0.0000122 0.3004365 -0.0005808 0.0004344 + 16 -0.0049228 0.0004344 -0.0005808 0.3004365 -0.0000122 + 17 -0.0049228 -0.0005808 0.0004344 -0.0000122 0.3004365 + + 6 7 8 9 10 + + 6 0.3041807 + 7 -0.0000028 0.3041807 + 8 0.0000068 0.0000068 0.3041807 + 9 0.0000068 0.0000068 -0.0000028 0.3041807 + 10 -0.0184166 0.0000011 -0.0000888 -0.0000125 0.3147451 + 11 0.0000011 -0.0184166 -0.0000125 -0.0000888 0.0000009 + 12 -0.0000888 -0.0000125 -0.0184166 0.0000011 0.0005749 + 13 -0.0000125 -0.0000888 0.0000011 -0.0184166 0.0000003 + 14 -0.0184166 0.0000011 -0.0000125 -0.0000888 -0.0185070 + 15 0.0000011 -0.0184166 -0.0000888 -0.0000125 -0.0000023 + 16 -0.0000125 -0.0000888 -0.0184166 0.0000011 0.0000137 + 17 -0.0000888 -0.0000125 0.0000011 -0.0184166 0.0000137 + + 11 12 13 14 15 + + 11 0.3147451 + 12 0.0000003 0.3147451 + 13 0.0005749 0.0000009 0.3147451 + 14 -0.0000023 0.0000137 0.0000137 0.3147451 + 15 -0.0185070 0.0000137 0.0000137 0.0000009 0.3147451 + 16 0.0000137 -0.0185070 -0.0000023 0.0000003 0.0005749 + 17 0.0000137 -0.0000023 -0.0185070 0.0005749 0.0000003 + + 16 17 + + 16 0.3147451 + 17 0.0000009 0.3147451 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 CU 27.671512 1.328488 28.359611 0.640389 + 2 N 8.122248 -1.122248 7.514887 -0.514887 + 3 N 8.122248 -1.122248 7.514887 -0.514887 + 4 N 8.122248 -1.122248 7.514887 -0.514887 + 5 N 8.122248 -1.122248 7.514887 -0.514887 + 6 H 0.562519 0.437481 0.710536 0.289464 + 7 H 0.562519 0.437481 0.710536 0.289464 + 8 H 0.562519 0.437481 0.710536 0.289464 + 9 H 0.562519 0.437481 0.710536 0.289464 + 10 H 0.573678 0.426322 0.717337 0.282663 + 11 H 0.573678 0.426322 0.717337 0.282663 + 12 H 0.573678 0.426322 0.717337 0.282663 + 13 H 0.573678 0.426322 0.717337 0.282663 + 14 H 0.573678 0.426322 0.717337 0.282663 + 15 H 0.573678 0.426322 0.717337 0.282663 + 16 H 0.573678 0.426322 0.717337 0.282663 + 17 H 0.573678 0.426322 0.717337 0.282663 + + MULLIKEN SPHERICAL HARMONIC POPULATIONS + ATOM S P D F G H I TOTAL + 1 CU 6.34 12.33 9.00 0.00 0.00 0.00 0.00 27.67 + 2 N 3.74 4.39 0.00 0.00 0.00 0.00 0.00 8.12 + 3 N 3.74 4.39 0.00 0.00 0.00 0.00 0.00 8.12 + 4 N 3.74 4.39 0.00 0.00 0.00 0.00 0.00 8.12 + 5 N 3.74 4.39 0.00 0.00 0.00 0.00 0.00 8.12 + 6 H 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.56 + 7 H 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.56 + 8 H 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.56 + 9 H 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.56 + 10 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57 + 11 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57 + 12 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57 + 13 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57 + 14 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57 + 15 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57 + 16 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57 + 17 H 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.57 + + ------------------------------- + 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 2.017 0.325 1 3 2.017 0.325 1 4 2.017 0.325 + 1 5 2.017 0.325 2 6 1.020 0.778 2 10 1.020 0.789 + 2 14 1.020 0.789 3 7 1.020 0.778 3 11 1.020 0.789 + 3 15 1.020 0.789 4 8 1.020 0.778 4 12 1.020 0.789 + 4 16 1.020 0.789 5 9 1.020 0.778 5 13 1.020 0.789 + 5 17 1.020 0.789 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 CU 2.206 1.338 0.868 + 2 N 2.665 2.665 0.000 + 3 N 2.665 2.665 0.000 + 4 N 2.665 2.665 0.000 + 5 N 2.665 2.665 0.000 + 6 H 0.775 0.775 0.000 + 7 H 0.775 0.775 0.000 + 8 H 0.775 0.775 0.000 + 9 H 0.775 0.775 0.000 + 10 H 0.783 0.783 0.000 + 11 H 0.783 0.783 0.000 + 12 H 0.783 0.783 0.000 + 13 H 0.783 0.783 0.000 + 14 H 0.783 0.783 0.000 + 15 H 0.783 0.783 0.000 + 16 H 0.783 0.783 0.000 + 17 H 0.783 0.783 0.000 + + ----------------------------------------- + ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) + ----------------------------------------- + SPIN DENS ALPHA DENS BETA DENS + 1 CU 29.0 -0.0000000 7822.36262 7822.36262 + 2 N 7.0 0.0286169 95.83891 95.81030 + 3 N 7.0 0.0286169 95.83891 95.81030 + 4 N 7.0 0.0286169 95.83891 95.81030 + 5 N 7.0 0.0286169 95.83891 95.81030 + 6 H 1.0 0.0000653 0.19816 0.19809 + 7 H 1.0 0.0000653 0.19816 0.19809 + 8 H 1.0 0.0000653 0.19816 0.19809 + 9 H 1.0 0.0000653 0.19816 0.19809 + 10 H 1.0 0.0000758 0.19935 0.19928 + 11 H 1.0 0.0000758 0.19935 0.19928 + 12 H 1.0 0.0000758 0.19935 0.19928 + 13 H 1.0 0.0000758 0.19935 0.19928 + 14 H 1.0 0.0000758 0.19935 0.19928 + 15 H 1.0 0.0000758 0.19935 0.19928 + 16 H 1.0 0.0000758 0.19935 0.19928 + 17 H 1.0 0.0000758 0.19935 0.19928 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + 0.000000 0.000000 0.000000 2.00 (A.U.) + DX DY DZ /D/ (DEBYE) + 0.000000 0.000000 -0.000000 0.000000 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.6 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 98.44% + 580000 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Wed Nov 15 13:27:30 2017 + DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 0.604 + 0.36 = 0.640 + ---------------------------------------- + ddikick.x: exited gracefully. +----- accounting info ----- +Files used on the master node quad7 were: +-rw-r--r-- 1 giner giner 127337 Nov 15 13:27 /scr/giner/ROHF_Ag.dat +-rw-r--r-- 1 giner giner 127916 Nov 15 13:27 /scr/giner/ROHF_Ag.F05 +-rw-r--r-- 1 giner giner 16921504 Nov 15 13:27 /scr/giner/ROHF_Ag.F08 +-rw-r--r-- 1 giner giner 1995920 Nov 15 13:27 /scr/giner/ROHF_Ag.F10 +Wed Nov 15 13:27:33 CET 2017 +0.0u 0.0s 0:03.82 3.4% 0+0k 0+256io 0pf+0w