PBS has assigned the following compute nodes to this run: node9 Input file supplied : dae-cas ----- GAMESS execution script 'rungms-dev' ----- This job is running on host node9 under operating system Linux at Wed Jul 15 20:38:15 IST 2026 with mpi communication mode Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/nvme0n1p5 2112647088 32 2005256492 1% /lscratch GAMESS temporary binary files will be written to /lscratch/34515.master GAMESS supplementary output files will be written to /home/user/jitendra/cas-site Copying input file dae-cas.inp to your run's scratch directory... -----debug---- HOSTFILE /lscratch/34515.master/dae-cas.nodes.mpd contains node9 -------------- -----debug---- PROCFILE /lscratch/34515.master/dae-cas.processes.mpd contains node9 slots=60 max_slots=60 -------------- -----debug---- the execution path is /apps/compilers/openmpi/4.1.1/bin /apps/gaussian/g09 /apps/scratch/source/gv /home/user/anaconda3/bin /home/user/anaconda3/condabin /home/user/.local/bin /home/user/bin /usr/share/Modules/bin /bin /usr/bin /usr/local/sbin /usr/sbin /opt/pbs/bin /opt/pbs/bin the library path is /apps/compilers/openmpi/4.1.1/lib: The dynamically linked libraries for this binary are /apps/scratch/compile/gamess_2024/gamess.00.x : /apps/scratch/compile/gamess_2024/gamess.00.x : linux-vdso.so.1 (0x000014a8886b6000) libdl.so.2 => /lib64/libdl.so.2 (0x000014a888286000) libmpi.so.40 => /apps/compilers/openmpi/4.1.1/lib/libmpi.so.40 (0x000014a887f5f000) libpthread.so.0 => /lib64/libpthread.so.0 (0x000014a887d3f000) libgfortran.so.5 => /apps/compilers/gcc/9.3.0/lib64/libgfortran.so.5 (0x000014a8878b1000) libm.so.6 => /lib64/libm.so.6 (0x000014a88752f000) libgcc_s.so.1 => /apps/compilers/gcc/9.3.0/lib64/libgcc_s.so.1 (0x000014a887317000) libquadmath.so.0 => /apps/compilers/gcc/9.3.0/lib64/libquadmath.so.0 (0x000014a8870d1000) libc.so.6 => /lib64/libc.so.6 (0x000014a886d0c000) /lib64/ld-linux-x86-64.so.2 (0x000014a88848a000) libopen-rte.so.40 => /apps/compilers/openmpi/4.1.1/lib/libopen-rte.so.40 (0x000014a886a54000) libopen-orted-mpir.so => /apps/compilers/openmpi/4.1.1/lib/libopen-orted-mpir.so (0x000014a886852000) libopen-pal.so.40 => /apps/compilers/openmpi/4.1.1/lib/libopen-pal.so.40 (0x000014a88654d000) librt.so.1 => /lib64/librt.so.1 (0x000014a886345000) libutil.so.1 => /lib64/libutil.so.1 (0x000014a886141000) libz.so.1 => /lib64/libz.so.1 (0x000014a885f29000) -------------- MPI kickoff will run GAMESS on 30 cores in 1 nodes. The binary to be executed is /apps/scratch/compile/gamess_2024/gamess.00.x MPI will run 30 compute processes and 30 data servers, placing 30 of each process type onto each node. The scratch disk space on each node is /lscratch/34515.master, with free space Filesystem 1K-blocks Used Available Use% Mounted on /dev/nvme0n1p5 2112647088 3268 2005253256 1% /lscratch ******************************************************* * * * GAMESS VERSION = 15 JUL 2024 (R2 Patch 1) * * * * doi.org/10.1063/5.0005188 * * * **************** 64 BIT LINUX VERSION ***************** GAMESS HAS BEEN MADE POSSIBLE WITH IMPORTANT CONTRIBUTIONS FROM THE FOLLOWING INDIVIDUALS (IN ALPHABETICAL ORDER): IVANA ADAMOVIC, CHRISTINE AIKENS, TOMOKO AKAMA, MELISA ALKAN, YURI ALEXEEV, YURIKO AOKI, POOJA ARORA, TOSHIO ASADA, ANDREY ASADCHEV, KIM K. BALDRIDGE, PRADIPTA BANDYOPADHYAY, TAYLOR A. BARNES, MARIA BARYSZ, ROB BELL, JONATHAN BENTZ, COLLEEN BERTONI, JERRY A. BOATZ, BRETT BODE, KURT BRORSEN, KURT R. BRORSEN, LAIMUTIS BYTAUTAS, CALEB CARLIN, LAURA CARRINGTON, GALINA CHABAN, BENOIT CHAMPAGNE, WEI CHEN, MAHITO CHIBA, DAN CHIPMAN, CHEOL HO CHOI, TANNER CULPITT, DIPAYAN DATTA, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, J. EMILIANO DEUSTUA, TIM DUDLEY, MICHEL DUPUIS, STEVEN T. ELBERT, DMITRI FEDOROV, KATHERINE FERRERAS, MICHAEL FILATOV, ALEX FINDLATER,GRAHAM FLETCHER, MARK FREITAG, CHRISTIAN FRIEDL, DAVID GARMER, IGOR S. GERASIMOV, KURT GLAESEMANN, MARK S. GORDON, JEFFREY R. GOUR, FENG LONG GU, EMILIE B. GUIDEZ, ANASTASIA GUNINA, SHARON HAMMES-SCHIFFER, MASATAKE HARUTA, KIMIHIKO HIRAO, YASUHIRO IKABATA, TZVETELIN IORDANOV, STEPHAN IRLE, KAZUYA ISHIMURA, JOE IVANIC, FRANK JENSEN, JAN H. JENSEN, VISVALDAS KAIRYS, MUNEAKI KAMIYA, MICHIO KATOUDA, NAOAKI KAWAKAMI, DAN KEMP, BERNARD KIRTMAN, KAZUO KITAURA, MARIUSZ KLOBUKOWSKI, MASATO KOBAYASHI, KONSTANTIN KOMAROV, PRAKASHAN KORAMBATH, JACEK KORCHOWIEC, SHIRO KOSEKI, KAROL KOWALSKI, JIMMY KROMANN, STANISLAW A. KUCHARSKI, HENRY KURTZ, SAROM SOK LEANG, SEUNGHOON LEE, HUI LI, SHUHUA LI, WEI LI, JESSE J. LUTZ, ALEKSANDR O. LYKHIN, ILIAS MAGOULAS, MARCIN MAKOWSKI, JOANI MATO, NIKITA MATSUNAGA, BENEDETTA MENNUCCI, GRANT MERRILL, NORIYUKI MINEZAWA, VLADIMIR MIRONOV, EISAKU MIYOSHI, JOHN A. MONTGOMERY JR., HIROTOSHI MORI, JONATHAN MULLIN, MONIKA MUSIAL, SHIGERU NAGASE, TAKESHI NAGATA, HIROMI NAKAI, TAKAHITO NAKAJIMA, YUYA NAKAJIMA, HARUYUKI NAKANO, HIROYA NAKATA, SEAN NEDD, HEATHER NETZLOFF, KIET A. NGUYEN, YOSHIO NISHIMOTO, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, ROBERTO PEVERATI, BUU PHAM, PIOTR PIECUCH, ANNA POMOGAEVA, DAVID POOLE, SPENCER PRUITT, OLIVIER QUINET, LUKE ROSKOP, KLAUS RUEDENBERG, ANDREW SAND, TOSAPORN SATTASATHUCHANA, NOZOMI SAWADA, MICHAEL W. SCHMIDT, PATRICK E. SCHNEIDER, JUNJI SEINO, PRACHI SHARMA, JUN SHEN, JIM SHOEMAKER, GEORGE SCHOENDORFF, YINAN SHU, DEJUN SI, JONATHAN SKONE, LYUDMILA SLIPCHENKO, TONY SMITH, JIE SONG, MARK SPACKMAN, CASPER STEINMANN, WALT STEVENS, PEIFENG SU, SHUJUN SU, CHET SWALINA, CHINAMI TAKASHIMA, TETSUYA TAKETSUGU, ZHEN TAO, NANDUN THELLAMUREGE, ANANTA TIWARI, SEIKEN TOKURA, JACOPO TOMASI, TSUGUKI TOUMA, TAKAO TSUNEDA, HIROAKI UMEDA, JORGE LUIS GALVEZ VALLEJO, YALI WANG, SIMON WEBB, AARON WEST, THERESA L. WINDUS, MARTA WLOCH, PENG XU, KIYOSHI YAGI, SUSUMU YANAGISAWA, YANG YANG, SOOHAENG YOO, TAKESHI YOSHIKAWA, FEDERICO ZAHARIEV, TOBY ZENG WHO ARE SUPPORTED BY THEIR INSTITUTION/UNIVERSITY/COMPANY/GROUP (IN ALPHABETICAL ORDER): EP ANALYTICS, FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX, INSTITUTE FOR MOLECULAR SCIENCE, IOWA STATE UNIVERSITY, JACKSON STATE UNIVERSITY, JOHANNES KEPLER UNIVERSITY LINZ, KYUNGPOOK NATIONAL UNIVERSITY KYUSHU UNIVERSITY, MICHIGAN STATE UNIVERSITY, MIE UNIVERSITY, THE MOLECULAR SCIENCES SOFTWARE INSTITUTE, MOSCOW STATE UNIVERSITY, N. COPERNICUS UNIVERSITY, NAGOYA UNIVERSITY, NANJING UNIVERSITY, NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, NATIONAL INST. OF STANDARDS AND TECHNOLOGY, NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS OF RUSSIAN ACADEMY OF SCIENCES, OSAKA PREFECTURE UNIVERSITY, PENNSYLVANIA STATE UNIVERSITY, TOKYO INSTITUTE OF TECHNOLOGY, UNIVERSITY OF AARHUS, UNIVERSITY OF ALBERTA, UNIVERSITY OF CALIFORNIA AT SANTA BARBARA, UNIVERSITY OF COPENHAGEN, UNIVERSITY OF IOWA, UNIVERSITY OF MEMPHIS, UNIVERSITY OF MINNESOTA, UNIVERSITY OF NEBRASKA, UNIVERSITY OF NEW ENGLAND, UNIVERSITY OF NOTRE DAME, UNIVERSITY OF PISA, UNIVERSITY OF SILESIA, UNIVERSITY OF TOKYO, UNIVERSITY OF ZURICH, WASEDA UNIVERSITY, YALE UNIVERSITY GAMESS SOFTWARE MANAGEMENT TEAM FOR THIS RELEASE: MARK S. GORDON (TEAM LEAD), BRETT BODE (SENIOR ADVISOR), GIUSEPPE BARCA, COLLEEN BERTONI, KRISTOPHER KEIPERT (ADVISOR), SAROM S. LEANG (DEVELOPMENT LEAD), BUU PHAM, JACKSON HAYES (WEBSITE ADMINISTRATOR), PENG XU PARALLEL VERSION RUNNING ON 30 PROCESSORS IN 1 NODES. EXECUTION OF GAMESS BEGUN 20:38:16 15-JUL-2026 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL RUNTYP=ENERGY SCFTYP=MCSCF MULT=1 ISPHER=1 $END INPUT CARD> $MCSCF CISTEP=GUGA FULLNR=.T. MAXIT=120 FORS=.T. $END INPUT CARD> $DRT GROUP=C1 FORS=.T. NMCC=99 NDOC=2 NVAL=2 $END INPUT CARD> $GUGDIA NSTATE=3 $END INPUT CARD> $GUGDM2 WSTATE(1)=1,1,1 $END INPUT CARD> $SYSTEM MWORDS=1000 MEMDDI=8000 $END INPUT CARD> $GUESS GUESS=MOREAD NORB=438 $END INPUT CARD> $BASIS GBASIS=CCD $END INPUT CARD> INPUT CARD> $DATA INPUT CARD>dae-DMT-M-cf.log INPUT CARD>C1 INPUT CARD>C 6.0 2.1352310000 -3.0758060000 -0.0319910000 INPUT CARD>C 6.0 0.7846350000 -2.8437540000 0.0691620000 INPUT CARD>C 6.0 0.4452160000 -1.4506240000 0.1389730000 INPUT CARD>C 6.0 1.6635030000 -0.5607870000 0.3980210000 INPUT CARD>S 16.0 3.1301590000 -1.6103780000 -0.0563360000 INPUT CARD>H 1.0 0.0432020000 -3.6478720000 0.0461850000 INPUT CARD>C 6.0 0.2399660000 1.4127210000 -0.0854520000 INPUT CARD>C 6.0 2.1661030000 3.0366100000 0.0099700000 INPUT CARD>C 6.0 1.5701430000 0.7324500000 -0.4323350000 INPUT CARD>C 6.0 -0.8677290000 0.6352220000 0.0943840000 INPUT CARD>C 6.0 -0.7680550000 -0.8159100000 0.0761360000 INPUT CARD>C 6.0 -2.3040530000 1.0172330000 0.2652180000 INPUT CARD>C 6.0 -3.0442460000 -0.2061960000 -0.3283750000 INPUT CARD>C 6.0 -2.1449240000 -1.4089430000 0.0539870000 INPUT CARD>F 9.0 -2.6480390000 1.1383660000 1.5818940000 INPUT CARD>F 9.0 -2.6514270000 2.1721050000 -0.3546790000 INPUT CARD>F 9.0 -2.2897830000 -2.4421230000 -0.8182580000 INPUT CARD>F 9.0 -2.5202020000 -1.8699760000 1.2833910000 INPUT CARD>C 6.0 2.9549210000 4.3000060000 0.1864520000 INPUT CARD>H 1.0 4.0322350000 4.0727720000 0.2076660000 INPUT CARD>H 1.0 2.7603310000 5.0029220000 -0.6417550000 INPUT CARD>C 6.0 2.8124370000 -4.4098360000 -0.1355810000 INPUT CARD>H 1.0 2.0649330000 -5.2181700000 -0.1568370000 INPUT CARD>H 1.0 3.4876510000 -4.5716760000 0.7223610000 INPUT CARD>H 1.0 3.4231040000 -4.4689540000 -1.0530920000 INPUT CARD>C 6.0 1.5403640000 0.4598360000 -1.9612840000 INPUT CARD>H 1.0 0.7393520000 -0.2567100000 -2.2115660000 INPUT CARD>H 1.0 1.3471560000 1.4116370000 -2.4832240000 INPUT CARD>H 1.0 2.5040600000 0.0506990000 -2.3030090000 INPUT CARD>C 6.0 1.7245320000 -0.2811270000 1.9153250000 INPUT CARD>H 1.0 1.7834440000 -1.2387410000 2.4574990000 INPUT CARD>H 1.0 0.8145030000 0.2554630000 2.2356460000 INPUT CARD>H 1.0 2.6078510000 0.3289090000 2.1660950000 INPUT CARD>H 1.0 2.6805560000 4.8075360000 1.1268620000 INPUT CARD>F 9.0 -4.3091890000 -0.3288710000 0.1126230000 INPUT CARD>F 9.0 -3.0562610000 -0.0855720000 -1.6796960000 INPUT CARD>C 6.0 2.6249410000 1.7695990000 -0.1354050000 INPUT CARD>S 16.0 0.3756250000 3.1615920000 -0.0476170000 1000000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=CCD IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- dae-DMT-M-cf.log THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 4.0350015105 -5.8124305314 -0.0604542241 C 6.0 1.4827451504 -5.3739158365 0.1306972288 C 6.0 0.8413362453 -2.7412818712 0.2626208897 C 6.0 3.1435648498 -1.0597337675 0.7521506274 S 16.0 5.9151428080 -3.0431731567 -0.1064596032 H 1.0 0.0816399421 -6.8934785183 0.0872769947 C 6.0 0.4534699864 2.6696555871 -0.1614808651 C 6.0 4.0933411312 5.7383608316 0.0188405681 C 6.0 2.9671400315 1.3841297997 -0.8169946849 C 6.0 -1.6397700416 1.2003955214 0.1783598976 C 6.0 -1.4514134935 -1.5418463306 0.1438761778 C 6.0 -4.3540288312 1.9222916357 0.5011893470 C 6.0 -5.7527907792 -0.3896539398 -0.6205387712 C 6.0 -4.0533186245 -2.6625162023 0.1020206369 F 9.0 -5.0040681148 2.1511998137 2.9893462016 F 9.0 -5.0104705064 4.1046832666 -0.6702461236 F 9.0 -4.3270624413 -4.6149432983 -1.5462834073 F 9.0 -4.7624912137 -3.5337422436 2.4252573251 C 6.0 5.5839910054 8.1258330856 0.3523431899 H 1.0 7.6198192681 7.6964230905 0.3924318370 H 1.0 5.2162692254 9.4541517179 -1.2127411013 C 6.0 5.3147352877 -8.3333816908 -0.2562109391 H 1.0 3.9021575530 -9.8609114574 -0.2963789547 H 1.0 6.5907047308 -8.6392149446 1.3650643542 H 1.0 6.4687285875 -8.4450985117 -1.9900553199 C 6.0 2.9108658814 0.8689640393 -3.7062893441 H 1.0 1.3971726885 -0.4851115583 -4.1792537438 H 1.0 2.5457557027 2.6676071241 -4.6926129261 H 1.0 4.7319872568 0.0958072179 -4.3520559573 C 6.0 3.2588929371 -0.5312529978 3.6194394274 H 1.0 3.3702204744 -2.3408810598 4.6439997251 H 1.0 1.5391874862 0.4827550700 4.2247583455 H 1.0 4.9281238068 0.6215478849 4.0933260134 H 1.0 5.0655163347 9.0849257161 2.1294604060 F 9.0 -8.1431864393 -0.6214760753 0.2128266099 F 9.0 -5.7754958370 -0.1617076322 -3.1741651827 C 6.0 4.9604192239 3.3440572181 -0.2558783474 S 16.0 0.7098283241 5.9745425650 -0.0899830824 H 1.0 6.9830609787 2.8973807967 -0.3029079580 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 S 1 C 0.0000000 1.3741141 * 2.3508713 * 2.5947559 * 1.7714270 * 2 C 1.3741141 * 0.0000000 1.4355800 * 2.4682981 * 2.6530075 * 3 C 2.3508713 * 1.4355800 * 0.0000000 1.5307315 * 2.6967732 * 4 C 2.5947559 * 2.4682981 * 1.5307315 * 0.0000000 1.8598821 * 5 S 1.7714270 * 2.6530075 * 2.6967732 * 1.8598821 * 0.0000000 6 H 2.1702434 * 1.0940094 * 2.2356484 * 3.5041772 3.7001616 7 C 4.8725519 4.2939666 2.8794511 * 2.4809147 * 4.1824862 8 C 6.1126380 6.0407482 4.8076359 3.6530064 4.7463984 9 C 3.8707123 3.6956403 2.5214412 * 1.5396977 * 2.8396951 * 10 C 4.7755071 3.8515214 2.4650692 * 2.8159844 * 4.5878693 11 C 3.6807460 2.5540255 * 1.3707067 * 2.4660032 * 3.9805528 12 C 6.0455392 4.9482979 3.6965844 4.2719181 6.0446999 13 C 5.9287003 4.6663774 3.7340809 4.7766397 6.3379026 14 C 4.5940779 3.2620896 2.5918690 * 3.9168666 5.2800803 15 F 6.5759822 5.4707302 4.2840538 4.7831026 6.6050710 16 F 7.1103300 6.0946702 4.7913522 5.1627393 6.9154120 17 F 4.5387794 3.2250376 3.0626102 4.5439223 5.5360723 18 F 4.9857108 3.6530184 3.2061273 4.4722750 5.8128168 19 C 7.4244334 7.4670747 6.2746011 5.0338683 5.9179636 20 H 7.3998802 7.6422785 6.5862985 5.2073981 5.7603500 21 H 8.1257866 8.1227521 6.9005471 5.7653294 6.6494530 22 C 1.4996583 * 2.5703139 * 3.7994803 4.0521548 2.8185443 * 23 H 2.1471497 * 2.7070445 * 4.1116164 4.7074653 3.7631064 24 H 2.1530708 * 3.2739394 4.3974672 4.4181379 3.0827675 25 H 2.1545592 * 3.2957924 4.4044468 4.5250076 3.0415121 26 C 4.0714620 3.9506385 3.0430718 2.5735490 * 3.2314178 27 H 3.8270521 3.4491401 2.6527307 * 2.7850426 * 3.4919037 28 H 5.1736593 4.9939420 3.9852165 3.5060098 4.2663169 29 H 3.8818283 4.1184312 3.5293180 2.8941345 * 2.8633401 * 30 C 3.4308809 3.2952665 2.4818943 * 1.5440679 * 2.7622713 * 31 H 3.1138597 3.0459547 2.6853885 * 2.1715103 * 2.8759558 * 32 H 4.2407373 3.7814932 2.7282125 * 2.1826431 * 3.7545715 33 H 4.0800779 4.2174679 3.4573041 2.1930430 * 2.9954698 * 34 H 7.9867015 7.9533317 6.7184251 5.5122135 6.5415381 35 F 7.0069333 5.6809830 4.8850170 5.9840026 7.5508083 36 F 6.2135353 5.0416817 4.1750767 5.1786977 6.5751139 37 C 4.8711867 4.9710763 3.8982458 2.5767431 * 3.4184414 38 S 6.4808635 6.0203909 4.6165133 3.9640041 5.5099212 39 H 4.8675866 5.2614121 4.4221973 2.9706427 * 3.1956883 6 H 7 C 8 C 9 C 10 C 1 C 2.1702434 * 4.8725519 6.1126380 3.8707123 4.7755071 2 C 1.0940094 * 4.2939666 6.0407482 3.6956403 3.8515214 3 C 2.2356484 * 2.8794511 * 4.8076359 2.5214412 * 2.4650692 * 4 C 3.5041772 2.4809147 * 3.6530064 1.5396977 * 2.8159844 * 5 S 3.7001616 4.1824862 4.7463984 2.8396951 * 4.5878693 6 H 0.0000000 5.0661273 7.0135811 4.6634484 4.3791566 7 C 5.0661273 0.0000000 2.5211356 * 1.5337755 * 1.3652230 * 8 C 7.0135811 2.5211356 * 0.0000000 2.4207345 * 3.8701326 9 C 4.6634484 1.5337755 * 2.4207345 * 0.0000000 2.4960180 * 10 C 4.3791566 1.3652230 * 3.8701326 2.4960180 * 0.0000000 11 C 2.9460217 * 2.4513289 * 4.8430952 2.8501108 * 1.4546656 * 12 C 5.2269289 2.5983481 * 4.9117542 3.9467805 1.4960425 * 13 C 4.6387244 3.6695984 6.1463814 4.7100371 2.3714839 * 14 C 3.1306164 3.6971518 6.1927242 4.3155296 2.4106990 * 15 F 5.7016887 3.3460254 5.4083490 4.6920087 2.3738879 * 16 F 6.4260291 3.0015497 4.9080478 4.4609741 2.3969242 * 17 F 2.7647624 * 4.6686676 7.1103725 5.0125721 3.5107272 18 F 3.3559846 4.5020393 6.9034514 5.1426899 3.2280678 19 C 8.4656097 3.9725719 1.4998497 * 3.8765917 5.2963923 20 H 8.6917665 4.6414538 2.1436334 * 4.1987200 5.9865875 21 H 9.0935300 4.4216802 2.1550488 * 4.4381680 5.7255151 22 C 2.8778969 * 6.3657121 7.4758605 5.2985340 6.2489292 23 H 2.5679661 * 6.8778133 8.2570850 5.9775074 6.5517796 24 H 3.6297185 6.8566046 7.7549988 5.7570750 6.8172925 25 H 3.6477833 6.7574252 7.6839862 5.5563844 6.7661334 26 C 4.8108929 2.4734127 * 3.3041120 1.5533481 * 3.1710319 27 H 4.1330430 2.7489538 * 4.2209948 2.1987074 * 2.9488400 * 28 H 5.8048977 2.6410569 * 3.0866208 2.1719033 * 3.4860578 29 H 5.0253320 3.4494615 3.7920643 2.1991832 * 4.1782917 30 C 4.2018480 3.0126676 3.8513298 2.5617732 * 3.2977778 31 H 3.8271124 3.9848682 4.9411995 3.5046015 4.0155657 32 H 4.5414391 2.6564704 * 3.8098865 2.8136508 * 2.7493862 * 33 H 5.1851933 3.4425269 3.4893640 2.8269280 * 4.0577667 34 H 8.9228596 4.3532693 2.1559890 * 4.5022703 5.5735573 35 F 5.4738916 4.8751603 7.2983838 5.9991605 3.5739970 36 F 5.0274564 3.9562114 6.3147508 4.8609344 2.9080193 * 37 C 6.0039440 2.4120454 * 1.3553535 * 1.5087890 * 3.6794508 38 S 6.8182185 1.7545326 * 1.7957584 * 2.7341566 * 2.8193330 * 39 H 6.3422458 3.4582217 2.1511671 * 2.2872357 * 4.6574992 11 C 12 C 13 C 14 C 15 F 1 C 3.6807460 6.0455392 5.9287003 4.5940779 6.5759822 2 C 2.5540255 * 4.9482979 4.6663774 3.2620896 5.4707302 3 C 1.3707067 * 3.6965844 3.7340809 2.5918690 * 4.2840538 4 C 2.4660032 * 4.2719181 4.7766397 3.9168666 4.7831026 5 S 3.9805528 6.0446999 6.3379026 5.2800803 6.6050710 6 H 2.9460217 * 5.2269289 4.6387244 3.1306164 5.7016887 7 C 2.4513289 * 2.5983481 * 3.6695984 3.6971518 3.3460254 8 C 4.8430952 4.9117542 6.1463814 6.1927242 5.4083490 9 C 2.8501108 * 3.9467805 4.7100371 4.3155296 4.6920087 10 C 1.4546656 * 1.4960425 * 2.3714839 * 2.4106990 * 2.3738879 * 11 C 0.0000000 2.3990530 * 2.3909048 * 1.4993155 * 3.1017482 12 C 2.3990530 * 0.0000000 1.5482302 * 2.4405472 * 1.3662486 * 13 C 2.3909048 * 1.5482302 * 0.0000000 1.5497036 * 2.3693785 * 14 C 1.4993155 * 2.4405472 * 1.5497036 * 0.0000000 3.0127077 15 F 3.1017482 1.3662486 * 2.3693785 * 3.0127077 0.0000000 16 F 3.5582194 1.3559758 * 2.4106668 * 3.6397058 2.1952091 * 17 F 2.4000345 * 3.6250887 2.4100974 * 1.3598737 * 4.3253877 18 F 2.3745608 * 3.0690996 2.3749896 * 1.3655838 * 3.0258169 19 C 6.3281369 6.1999686 7.5206986 7.6562435 6.5830378 20 H 6.8526853 7.0347833 8.2869470 8.2601519 7.4246415 21 H 6.8427831 6.5081719 7.8055257 8.1029375 7.0092706 22 C 5.0775044 7.4694168 7.2116915 5.7979930 7.9717667 23 H 5.2402281 7.6253800 7.1591214 5.6813337 8.1019035 24 H 5.7126542 8.0615581 7.9263573 6.4942671 8.4255604 25 H 5.6732442 8.0396838 7.7796489 6.4492036 8.6743280 26 C 3.3327776 4.4774485 4.9120911 4.5972818 5.5278597 27 H 2.7961690 * 4.1254944 4.2266504 3.8444010 5.2736130 28 H 3.9983005 4.5870268 5.1522004 5.1563295 5.7062636 29 H 4.1374000 5.5360571 5.8948175 5.4128585 6.5436698 30 C 3.1435011 4.5429163 5.2707730 4.4395087 4.6092856 31 H 3.5156540 5.1578238 5.6686713 4.6084611 5.1044455 32 H 2.8837152 * 3.7667322 4.6558862 4.0358508 3.6326446 33 H 4.1322246 5.3116781 6.2012030 5.4836119 5.3498496 34 H 6.6798269 6.3210089 7.7478114 7.9423504 6.4856601 35 F 3.5746564 2.4198867 * 1.3452172 * 2.4195117 * 2.6591279 * 36 F 2.9752691 * 2.3589587 * 1.3567472 * 2.3637899 * 3.5075118 37 C 4.2710687 5.0021531 6.0067199 5.7350336 5.5813877 38 S 4.1405122 3.4462756 4.8079454 5.2204675 3.9863885 39 H 5.0493247 6.0364948 6.9624003 6.5429530 6.5900520 16 F 17 F 18 F 19 C 20 H 1 C 7.1103300 4.5387794 4.9857108 7.4244334 7.3998802 2 C 6.0946702 3.2250376 3.6530184 7.4670747 7.6422785 3 C 4.7913522 3.0626102 3.2061273 6.2746011 6.5862985 4 C 5.1627393 4.5439223 4.4722750 5.0338683 5.2073981 5 S 6.9154120 5.5360723 5.8128168 5.9179636 5.7603500 6 H 6.4260291 2.7647624 * 3.3559846 8.4656097 8.6917665 7 C 3.0015497 4.6686676 4.5020393 3.9725719 4.6414538 8 C 4.9080478 7.1103725 6.9034514 1.4998497 * 2.1436334 * 9 C 4.4609741 5.0125721 5.1426899 3.8765917 4.1987200 10 C 2.3969242 * 3.5107272 3.2280678 5.2963923 5.9865875 11 C 3.5582194 2.4000345 * 2.3745608 * 6.3281369 6.8526853 12 C 1.3559758 * 3.6250887 3.0690996 6.1999686 7.0347833 13 C 2.4106668 * 2.4100974 * 2.3749896 * 7.5206986 8.2869470 14 C 3.6397058 1.3598737 * 1.3655838 * 7.6562435 8.2601519 15 F 2.1952091 * 4.3253877 3.0258169 6.5830378 7.4246415 16 F 0.0000000 4.6515365 4.3633602 6.0209570 6.9713775 17 F 4.6515365 0.0000000 2.1902908 * 8.6007363 9.1358792 18 F 4.3633602 2.1902908 * 0.0000000 8.3215939 8.9111093 19 C 6.0209570 8.6007363 8.3215939 0.0000000 1.1012224 * 20 H 6.9713775 9.1358792 8.9111093 1.1012224 * 0.0000000 21 H 6.1141690 8.9979720 8.8784539 1.1035774 * 1.7900935 * 22 C 8.5570884 5.5109519 6.0746530 8.7169579 8.5767339 23 H 8.7692279 5.2064831 5.8573136 9.5658560 9.5039330 24 H 9.1829666 6.3472235 6.6112204 8.9038049 8.6768637 25 H 9.0272572 6.0663225 6.8946882 8.8685018 8.6557284 26 C 4.8045974 4.9394231 5.6959754 4.6217580 4.8956176 27 H 4.5655836 3.9866021 5.0440107 5.6056130 5.9531652 28 H 4.5932212 5.5543589 6.3176602 4.2490886 4.6402778 29 H 5.9055397 5.6035326 6.4648640 4.9454324 4.9815539 30 C 5.5063856 5.3157412 4.5761937 5.0487264 5.2151730 31 H 6.2618125 5.3637571 4.5053697 6.0998140 6.1912018 32 H 4.7324382 5.1224888 4.0674978 5.0138721 5.3887243 33 H 6.1165087 6.3695997 5.6489990 4.4507365 4.4587918 34 H 6.1294782 9.0025173 8.4653146 1.1032832 * 1.7921595 * 35 F 3.0366803 3.0676333 2.6355601 * 8.6138985 9.4320119 36 F 2.6488990 * 2.6235275 * 3.5001916 7.6713827 8.4321252 37 C 5.2962394 6.5084101 6.4600298 2.5720494 * 2.7208050 * 38 S 3.1994399 6.2529920 5.9560115 2.8290533 * 3.7770643 39 H 6.3817397 7.2150730 7.2317493 2.8850336 * 2.5880915 * 21 H 22 C 23 H 24 H 25 H 1 C 8.1257866 1.4996583 * 2.1471497 * 2.1530708 * 2.1545592 * 2 C 8.1227521 2.5703139 * 2.7070445 * 3.2739394 3.2957924 3 C 6.9005471 3.7994803 4.1116164 4.3974672 4.4044468 4 C 5.7653294 4.0521548 4.7074653 4.4181379 4.5250076 5 S 6.6494530 2.8185443 * 3.7631064 3.0827675 3.0415121 6 H 9.0935300 2.8778969 * 2.5679661 * 3.6297185 3.6477833 7 C 4.4216802 6.3657121 6.8778133 6.8566046 6.7574252 8 C 2.1550488 * 7.4758605 8.2570850 7.7549988 7.6839862 9 C 4.4381680 5.2985340 5.9775074 5.7570750 5.5563844 10 C 5.7255151 6.2489292 6.5517796 6.8172925 6.7661334 11 C 6.8427831 5.0775044 5.2402281 5.7126542 5.6732442 12 C 6.5081719 7.4694168 7.6253800 8.0615581 8.0396838 13 C 7.8055257 7.2116915 7.1591214 7.9263573 7.7796489 14 C 8.1029375 5.7979930 5.6813337 6.4942671 6.4492036 15 F 7.0092706 7.9717667 8.1019035 8.4255604 8.6743280 16 F 6.1141690 8.5570884 8.7692279 9.1829666 9.0272572 17 F 8.9979720 5.5109519 5.2064831 6.3472235 6.0663225 18 F 8.8784539 6.0746530 5.8573136 6.6112204 6.8946882 19 C 1.1035774 * 8.7169579 9.5658560 8.9038049 8.8685018 20 H 1.7900935 * 8.5767339 9.5039330 8.6768637 8.6557284 21 H 0.0000000 9.4265020 10.2561906 9.6985944 9.5039413 22 C 9.4265020 0.0000000 1.1011893 * 1.1037077 * 1.1037371 * 23 H 10.2561906 1.1011893 * 0.0000000 1.7930617 * 1.7914313 * 24 H 9.6985944 1.1037077 * 1.7930617 * 0.0000000 1.7795931 * 25 H 9.5039413 1.1037371 * 1.7914313 * 1.7795931 * 0.0000000 26 C 4.8856020 5.3539767 5.9808824 6.0257771 5.3537364 27 H 5.8491360 5.0848649 5.5312893 5.8974576 5.1271421 28 H 4.2761431 6.4457757 7.0626922 7.1174102 6.3981394 29 H 5.2297182 4.9688241 5.7061254 5.6112980 4.7785142 30 C 5.9609321 4.7366645 5.3650836 4.7896307 5.4068976 31 H 7.0369056 4.2235925 4.7696796 4.1259521 5.0445030 32 H 5.8825207 5.6017383 6.1031310 5.7216276 6.3198665 33 H 5.4546924 5.2721222 6.0382827 5.1840283 5.8350057 34 H 1.7811642 * 9.3043593 10.1262854 9.4225602 9.5580774 35 F 8.8868001 8.2117865 8.0378657 8.8974091 8.8480243 36 F 7.7976173 7.4515211 7.4087306 8.2896195 7.8478558 37 C 3.2755302 6.1822788 7.0102057 6.4569187 6.3560017 38 S 3.0708824 7.9543895 8.5490410 8.3714399 8.2778826 39 H 3.6255630 6.0083298 6.9454596 6.1718747 6.0743196 26 C 27 H 28 H 29 H 30 C 1 C 4.0714620 3.8270521 5.1736593 3.8818283 3.4308809 2 C 3.9506385 3.4491401 4.9939420 4.1184312 3.2952665 3 C 3.0430718 2.6527307 * 3.9852165 3.5293180 2.4818943 * 4 C 2.5735490 * 2.7850426 * 3.5060098 2.8941345 * 1.5440679 * 5 S 3.2314178 3.4919037 4.2663169 2.8633401 * 2.7622713 * 6 H 4.8108929 4.1330430 5.8048977 5.0253320 4.2018480 7 C 2.4734127 * 2.7489538 * 2.6410569 * 3.4494615 3.0126676 8 C 3.3041120 4.2209948 3.0866208 3.7920643 3.8513298 9 C 1.5533481 * 2.1987074 * 2.1719033 * 2.1991832 * 2.5617732 * 10 C 3.1710319 2.9488400 * 3.4860578 4.1782917 3.2977778 11 C 3.3327776 2.7961690 * 3.9983005 4.1374000 3.1435011 12 C 4.4774485 4.1254944 4.5870268 5.5360571 4.5429163 13 C 4.9120911 4.2266504 5.1522004 5.8948175 5.2707730 14 C 4.5972818 3.8444010 5.1563295 5.4128585 4.4395087 15 F 5.5278597 5.2736130 5.7062636 6.5436698 4.6092856 16 F 4.8045974 4.5655836 4.5932212 5.9055397 5.5063856 17 F 4.9394231 3.9866021 5.5543589 5.6035326 5.3157412 18 F 5.6959754 5.0440107 6.3176602 6.4648640 4.5761937 19 C 4.6217580 5.6056130 4.2490886 4.9454324 5.0487264 20 H 4.8956176 5.9531652 4.6402778 4.9815539 5.2151730 21 H 4.8856020 5.8491360 4.2761431 5.2297182 5.9609321 22 C 5.3539767 5.0848649 6.4457757 4.9688241 4.7366645 23 H 5.9808824 5.5312893 7.0626922 5.7061254 5.3650836 24 H 6.0257771 5.8974576 7.1174102 5.6112980 4.7896307 25 H 5.3537364 5.1271421 6.3981394 4.7785142 5.4068976 26 C 0.0000000 1.1034942 * 1.1025769 * 1.1013079 * 3.9510810 27 H 1.1034942 * 0.0000000 1.7962754 * 1.7936155 * 4.2429241 28 H 1.1025769 * 1.7962754 * 0.0000000 1.7952873 * 4.7281176 29 H 1.1013079 * 1.7936155 * 1.7952873 * 0.0000000 4.3025706 30 C 3.9510810 4.2429241 4.7281176 4.3025706 0.0000000 31 H 4.7402421 4.8841254 5.6236638 4.9844136 1.1020199 * 32 H 4.2641370 4.4772384 4.8875548 4.8472591 1.1039416 * 33 H 4.2651996 4.7956391 4.9373899 4.4789579 1.1023983 * 34 H 5.4533640 6.3686704 5.1325244 5.8670831 5.2373798 35 F 6.2562304 5.5583116 6.4623547 7.2387646 6.2974442 36 F 4.6374263 3.8365156 4.7198912 5.5968079 5.9848475 37 C 2.4951193 * 3.4600316 2.6968733 * 2.7690678 * 3.0367264 38 S 3.5097327 4.0619898 3.1525222 4.3925714 4.1862878 39 H 3.0065583 4.0185937 3.3052186 2.8649828 * 3.3887912 31 H 32 H 33 H 34 H 35 F 1 C 3.1138597 4.2407373 4.0800779 7.9867015 7.0069333 2 C 3.0459547 3.7814932 4.2174679 7.9533317 5.6809830 3 C 2.6853885 * 2.7282125 * 3.4573041 6.7184251 4.8850170 4 C 2.1715103 * 2.1826431 * 2.1930430 * 5.5122135 5.9840026 5 S 2.8759558 * 3.7545715 2.9954698 * 6.5415381 7.5508083 6 H 3.8271124 4.5414391 5.1851933 8.9228596 5.4738916 7 C 3.9848682 2.6564704 * 3.4425269 4.3532693 4.8751603 8 C 4.9411995 3.8098865 3.4893640 2.1559890 * 7.2983838 9 C 3.5046015 2.8136508 * 2.8269280 * 4.5022703 5.9991605 10 C 4.0155657 2.7493862 * 4.0577667 5.5735573 3.5739970 11 C 3.5156540 2.8837152 * 4.1322246 6.6798269 3.5746564 12 C 5.1578238 3.7667322 5.3116781 6.3210089 2.4198867 * 13 C 5.6686713 4.6558862 6.2012030 7.7478114 1.3452172 * 14 C 4.6084611 4.0358508 5.4836119 7.9423504 2.4195117 * 15 F 5.1044455 3.6326446 5.3498496 6.4856601 2.6591279 * 16 F 6.2618125 4.7324382 6.1165087 6.1294782 3.0366803 17 F 5.3637571 5.1224888 6.3695997 9.0025173 3.0676333 18 F 4.5053697 4.0674978 5.6489990 8.4653146 2.6355601 * 19 C 6.0998140 5.0138721 4.4507365 1.1032832 * 8.6138985 20 H 6.1912018 5.3887243 4.4587918 1.7921595 * 9.4320119 21 H 7.0369056 5.8825207 5.4546924 1.7811642 * 8.8868001 22 C 4.2235925 5.6017383 5.2721222 9.3043593 8.2117865 23 H 4.7696796 6.1031310 6.0382827 10.1262854 8.0378657 24 H 4.1259521 5.7216276 5.1840283 9.4225602 8.8974091 25 H 5.0445030 6.3198665 5.8350057 9.5580774 8.8480243 26 C 4.7402421 4.2641370 4.2651996 5.4533640 6.2562304 27 H 4.8841254 4.4772384 4.7956391 6.3686704 5.5583116 28 H 5.6236638 4.8875548 4.9373899 5.1325244 6.4623547 29 H 4.9844136 4.8472591 4.4789579 5.8670831 7.2387646 30 C 1.1020199 * 1.1039416 * 1.1023983 * 5.2373798 6.2974442 31 H 0.0000000 1.7946339 * 1.7950180 * 6.2556271 6.5913947 32 H 1.7946339 * 0.0000000 1.7961984 * 5.0431066 5.5768174 33 H 1.7950180 * 1.7961984 * 0.0000000 4.5981943 7.2453340 34 H 6.2556271 5.0431066 4.5981943 0.0000000 8.7331491 35 F 6.5913947 5.5768174 7.2453340 8.7331491 0.0000000 36 F 6.4706202 5.5162507 6.8588678 8.0455170 2.2003251 * 37 C 4.0597263 3.3454710 2.7152867 * 3.2902085 7.2489484 38 S 5.2555201 3.7217589 4.2317191 3.0661441 5.8443555 39 H 4.2651785 3.9587954 2.8363632 * 3.6616276 8.2227350 36 F 37 C 38 S 39 H 1 C 6.2135353 4.8711867 6.4808635 4.8675866 2 C 5.0416817 4.9710763 6.0203909 5.2614121 3 C 4.1750767 3.8982458 4.6165133 4.4221973 4 C 5.1786977 2.5767431 * 3.9640041 2.9706427 * 5 S 6.5751139 3.4184414 5.5099212 3.1956883 6 H 5.0274564 6.0039440 6.8182185 6.3422458 7 C 3.9562114 2.4120454 * 1.7545326 * 3.4582217 8 C 6.3147508 1.3553535 * 1.7957584 * 2.1511671 * 9 C 4.8609344 1.5087890 * 2.7341566 * 2.2872357 * 10 C 2.9080193 * 3.6794508 2.8193330 * 4.6574992 11 C 2.9752691 * 4.2710687 4.1405122 5.0493247 12 C 2.3589587 * 5.0021531 3.4462756 6.0364948 13 C 1.3567472 * 6.0067199 4.8079454 6.9624003 14 C 2.3637899 * 5.7350336 5.2204675 6.5429530 15 F 3.5075118 5.5813877 3.9863885 6.5900520 16 F 2.6488990 * 5.2962394 3.1994399 6.3817397 17 F 2.6235275 * 6.5084101 6.2529920 7.2150730 18 F 3.5001916 6.4600298 5.9560115 7.2317493 19 C 7.6713827 2.5720494 * 2.8290533 * 2.8850336 * 20 H 8.4321252 2.7208050 * 3.7770643 2.5880915 * 21 H 7.7976173 3.2755302 3.0708824 3.6255630 22 C 7.4515211 6.1822788 7.9543895 6.0083298 23 H 7.4087306 7.0102057 8.5490410 6.9454596 24 H 8.2896195 6.4569187 8.3714399 6.1718747 25 H 7.8478558 6.3560017 8.2778826 6.0743196 26 C 4.6374263 2.4951193 * 3.5097327 3.0065583 27 H 3.8365156 3.4600316 4.0619898 4.0185937 28 H 4.7198912 2.6968733 * 3.1525222 3.3052186 29 H 5.5968079 2.7690678 * 4.3925714 2.8649828 * 30 C 5.9848475 3.0367264 4.1862878 3.3887912 31 H 6.4706202 4.0597263 5.2555201 4.2651785 32 H 5.5162507 3.3454710 3.7217589 3.9587954 33 H 6.8588678 2.7152867 * 4.2317191 2.8363632 * 34 H 8.0455170 3.2902085 3.0661441 3.6616276 35 F 2.2003251 * 7.2489484 5.8443555 8.2227350 36 F 0.0000000 6.1727263 4.9985595 7.1072053 37 C 6.1727263 0.0000000 2.6466533 * 1.0964077 * 38 S 4.9985595 2.6466533 * 0.0000000 3.6992370 39 H 7.1072053 1.0964077 * 3.6992370 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 6665.0000000 0.000691583963 1 S 2 1000.0000000 0.005325796153 1 S 3 228.0000000 0.027060721042 1 S 4 64.7100000 0.101656846141 1 S 5 21.0600000 0.274574823617 1 S 6 7.4950000 0.448294318924 1 S 7 2.7970000 0.284902610715 1 S 8 0.5215000 0.015194859206 2 S 9 6665.0000000 -0.000293269653 2 S 10 1000.0000000 -0.002318035474 2 S 11 228.0000000 -0.011499786039 2 S 12 64.7100000 -0.046826727010 2 S 13 21.0600000 -0.128466168750 2 S 14 7.4950000 -0.301266272463 2 S 15 2.7970000 -0.255630702330 2 S 16 0.5215000 1.093793361012 3 S 17 0.1596000 1.000000000000 4 P 18 9.4390000 0.056979251590 4 P 19 2.0020000 0.313207211501 4 P 20 0.5456000 0.760376741738 5 P 21 0.1517000 1.000000000000 6 D 22 0.5500000 1.000000000000 C 7 S 23 6665.0000000 0.000691583963 7 S 24 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14710.0000000 0.000720673709 169 S 558 2207.0000000 0.005550486969 169 S 559 502.8000000 0.028254207663 169 S 560 142.6000000 0.106395828367 169 S 561 46.4700000 0.286684201243 169 S 562 16.7000000 0.448437965824 169 S 563 6.3560000 0.264641181411 169 S 564 1.3160000 0.015326060993 170 S 565 14710.0000000 -0.000321193890 170 S 566 2207.0000000 -0.002546191568 170 S 567 502.8000000 -0.012643359508 170 S 568 142.6000000 -0.051957491705 170 S 569 46.4700000 -0.143447138126 170 S 570 16.7000000 -0.332437623296 170 S 571 6.3560000 -0.218659067503 170 S 572 1.3160000 1.095590413862 171 S 573 0.3897000 1.000000000000 172 P 574 22.6700000 0.064834021494 172 P 575 4.9770000 0.340535359831 172 P 576 1.3470000 0.734646406794 173 P 577 0.3471000 1.000000000000 174 D 578 1.6400000 1.000000000000 F 175 S 579 14710.0000000 0.000720673709 175 S 580 2207.0000000 0.005550486969 175 S 581 502.8000000 0.028254207663 175 S 582 142.6000000 0.106395828367 175 S 583 46.4700000 0.286684201243 175 S 584 16.7000000 0.448437965824 175 S 585 6.3560000 0.264641181411 175 S 586 1.3160000 0.015326060993 176 S 587 14710.0000000 -0.000321193890 176 S 588 2207.0000000 -0.002546191568 176 S 589 502.8000000 -0.012643359508 176 S 590 142.6000000 -0.051957491705 176 S 591 46.4700000 -0.143447138126 176 S 592 16.7000000 -0.332437623296 176 S 593 6.3560000 -0.218659067503 176 S 594 1.3160000 1.095590413862 177 S 595 0.3897000 1.000000000000 178 P 596 22.6700000 0.064834021494 178 P 597 4.9770000 0.340535359831 178 P 598 1.3470000 0.734646406794 179 P 599 0.3471000 1.000000000000 180 D 600 1.6400000 1.000000000000 C 181 S 601 6665.0000000 0.000691583963 181 S 602 1000.0000000 0.005325796153 181 S 603 228.0000000 0.027060721042 181 S 604 64.7100000 0.101656846141 181 S 605 21.0600000 0.274574823617 181 S 606 7.4950000 0.448294318924 181 S 607 2.7970000 0.284902610715 181 S 608 0.5215000 0.015194859206 182 S 609 6665.0000000 -0.000293269653 182 S 610 1000.0000000 -0.002318035474 182 S 611 228.0000000 -0.011499786039 182 S 612 64.7100000 -0.046826727010 182 S 613 21.0600000 -0.128466168750 182 S 614 7.4950000 -0.301266272463 182 S 615 2.7970000 -0.255630702330 182 S 616 0.5215000 1.093793361012 183 S 617 0.1596000 1.000000000000 184 P 618 9.4390000 0.056979251590 184 P 619 2.0020000 0.313207211501 184 P 620 0.5456000 0.760376741738 185 P 621 0.1517000 1.000000000000 186 D 622 0.5500000 1.000000000000 S 187 S 623 110800.0000000 0.000247631104 187 S 624 16610.0000000 0.001920229785 187 S 625 3781.0000000 0.009961763253 187 S 626 1071.0000000 0.040296865935 187 S 627 349.8000000 0.128601976468 187 S 628 126.3000000 0.303475224866 187 S 629 49.2600000 0.421425368939 187 S 630 20.1600000 0.230777368755 187 S 631 5.7200000 0.017896818396 187 S 632 2.1820000 -0.002975113187 187 S 633 0.4327000 0.000849508633 188 S 634 110800.0000000 -0.000068497729 188 S 635 16610.0000000 -0.000526097502 188 S 636 3781.0000000 -0.002788317458 188 S 637 1071.0000000 -0.011231294983 188 S 638 349.8000000 -0.038766716261 188 S 639 126.3000000 -0.099203906674 188 S 640 49.2600000 -0.199140607714 188 S 641 20.1600000 -0.122989813596 188 S 642 5.7200000 0.511653975344 188 S 643 2.1820000 0.605298116328 188 S 644 0.4327000 0.039556239878 189 S 645 110800.0000000 0.000036677084 189 S 646 16610.0000000 0.000282770430 189 S 647 3781.0000000 0.001491393257 189 S 648 1071.0000000 0.006060874455 189 S 649 349.8000000 0.020812550676 189 S 650 126.3000000 0.054604688378 189 S 651 49.2600000 0.110513949520 189 S 652 20.1600000 0.076135021216 189 S 653 5.7200000 -0.382241109253 189 S 654 2.1820000 -0.723841672563 189 S 655 0.4327000 1.165916999623 190 S 656 0.1570000 1.000000000000 191 P 657 399.7000000 0.004475383311 191 P 658 94.1900000 0.034170596222 191 P 659 29.7500000 0.144249139765 191 P 660 10.7700000 0.353925889351 191 P 661 4.1190000 0.459082262247 191 P 662 1.6250000 0.206381769235 191 P 663 0.4726000 0.010214039088 192 P 664 399.7000000 -0.002016423974 192 P 665 94.1900000 -0.015015317230 192 P 666 29.7500000 -0.067800870671 192 P 667 10.7700000 -0.162114756607 192 P 668 4.1190000 -0.256702006572 192 P 669 1.6250000 0.052366557152 192 P 670 0.4726000 0.974072705222 193 P 671 0.1407000 1.000000000000 194 D 672 0.4810000 1.000000000000 195 D 673 2.9940000 1.000000000000 H 196 S 674 13.0100000 0.033498726390 196 S 675 1.9620000 0.234800801174 196 S 676 0.4446000 0.813682957883 197 S 677 0.1220000 1.000000000000 198 P 678 0.7270000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 198 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 465 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 = 202 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 101 NUMBER OF OCCUPIED ORBITALS (BETA ) = 101 TOTAL NUMBER OF ATOMS = 39 THE NUCLEAR REPULSION ENERGY IS 2861.5740976030 $CONTRL OPTIONS --------------- SCFTYP=MCSCF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= 1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 8000 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 30 PROCESSORS IS 266666666 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1266666666 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 mem10= 0 mem22= 0 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 ---------------------- TARGET OFFLOAD OPTIONS ---------------------- RHF = F CPHF = F MAKEFP = F ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTTRF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP INTEGRAL TRANSFORMATION OPTION -DIRTRF- FORCED TRUE, DUE TO THE CHOICE OF -FULLNR- IN A PARALLEL JOB. ---------------------- MCSCF INPUT PARAMETERS ---------------------- CONVERGER SELECTION: FOCAS = F SOSCF = F FULLNR = T QUD = F JACOBI = F SECULAR EQUATION METHOD CISTEP = GUGA --- GENERAL INPUT OPTIONS: MAXIT = 120 MICIT = 1 ACURCY= 1.000E-05 DAMP = 0.000 CANONC= T ENGTOL= 1.000E-10 EKT = F NPUNCH= 2 NWORD = 0 REGENERATE CI AFTER CONVERGENCE = NONE DIABATIZATION AFTER CONVERGENCE = F --- INPUT FOR FULLNR CONVERGER: METHOD=DM2 FORS = T DROPC = T LINSER= F FCORE = F NORB = 465 ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ -- 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 438 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 438 ..... DONE SETTING UP THE RUN ..... CPU 0: STEP CPU TIME= 0.71 TOTAL CPU TIME= 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 98.24% ******************** 1 ELECTRON INTEGRALS ******************** TIME TO DO DIPOLE INTEGRALS= 0.06 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.12 TOTAL CPU TIME= 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 98.41% ------------- GUESS OPTIONS ------------- GUESS =MOREAD NORB = 438 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= 465 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 27 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 438 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 103 ORBITALS ARE OCCUPIED ( 33 CORE ORBITALS). 1=A 2=A 3=A 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A 24=A 25=A 26=A 27=A 28=A 29=A 30=A 31=A 32=A 33=A 34=A 35=A 36=A 37=A 38=A 39=A 40=A 41=A 42=A 43=A 44=A 45=A 46=A 47=A 48=A 49=A 50=A 51=A 52=A 53=A 54=A 55=A 56=A 57=A 58=A 59=A 60=A 61=A 62=A 63=A 64=A 65=A 66=A 67=A 68=A 69=A 70=A 71=A 72=A 73=A 74=A 75=A 76=A 77=A 78=A 79=A 80=A 81=A 82=A 83=A 84=A 85=A 86=A 87=A 88=A 89=A 90=A 91=A 92=A 93=A 94=A 95=A 96=A 97=A 98=A 99=A 100=A 101=A 102=A 103=A 104=A 105=A 106=A 107=A 108=A 109=A 110=A 111=A 112=A 113=A 114=A 115=A 116=A 117=A 118=A 119=A 120=A 121=A 122=A 123=A 124=A 125=A 126=A 127=A 128=A 129=A 130=A 131=A 132=A 133=A 134=A 135=A 136=A 137=A 138=A 139=A 140=A 141=A 142=A 143=A 144=A 145=A 146=A 147=A 148=A 149=A 150=A 151=A 152=A 153=A 154=A 155=A 156=A 157=A 158=A 159=A 160=A 161=A 162=A 163=A 164=A 165=A 166=A 167=A 168=A 169=A 170=A 171=A 172=A 173=A 174=A 175=A 176=A 177=A 178=A 179=A 180=A 181=A 182=A 183=A 184=A 185=A 186=A 187=A 188=A 189=A 190=A 191=A 192=A 193=A 194=A 195=A 196=A 197=A 198=A 199=A 200=A 201=A 202=A 203=A 204=A 205=A 206=A 207=A 208=A 209=A 210=A 211=A 212=A 213=A 214=A 215=A 216=A 217=A 218=A 219=A 220=A 221=A 222=A 223=A 224=A 225=A 226=A 227=A 228=A 229=A 230=A 231=A 232=A 233=A 234=A 235=A 236=A 237=A 238=A 239=A 240=A 241=A 242=A 243=A 244=A 245=A 246=A 247=A 248=A 249=A 250=A 251=A 252=A 253=A 254=A 255=A 256=A 257=A 258=A 259=A 260=A 261=A 262=A 263=A 264=A 265=A 266=A 267=A 268=A 269=A 270=A 271=A 272=A 273=A 274=A 275=A 276=A 277=A 278=A 279=A 280=A 281=A 282=A 283=A 284=A 285=A 286=A 287=A 288=A 289=A 290=A 291=A 292=A 293=A 294=A 295=A 296=A 297=A 298=A 299=A 300=A 301=A 302=A 303=A 304=A 305=A 306=A 307=A 308=A 309=A 310=A 311=A 312=A 313=A 314=A 315=A 316=A 317=A 318=A 319=A 320=A 321=A 322=A 323=A 324=A 325=A 326=A 327=A 328=A 329=A 330=A 331=A 332=A 333=A 334=A 335=A 336=A 337=A 338=A 339=A 340=A 341=A 342=A 343=A 344=A 345=A 346=A 347=A 348=A 349=A 350=A 351=A 352=A 353=A 354=A 355=A 356=A 357=A 358=A 359=A 360=A 361=A 362=A 363=A 364=A 365=A 366=A 367=A 368=A 369=A 370=A 371=A 372=A 373=A 374=A 375=A 376=A 377=A 378=A 379=A 380=A 381=A 382=A 383=A 384=A 385=A 386=A 387=A 388=A 389=A 390=A 391=A 392=A 393=A 394=A 395=A 396=A 397=A 398=A 399=A 400=A 401=A 402=A 403=A 404=A 405=A 406=A 407=A 408=A 409=A 410=A 411=A 412=A 413=A 414=A 415=A 416=A 417=A 418=A 419=A 420=A 421=A 422=A 423=A 424=A 425=A 426=A 427=A 428=A 429=A 430=A 431=A 432=A 433=A 434=A 435=A 436=A 437=A 438=A ...... END OF INITIAL ORBITAL SELECTION ...... CPU 0: STEP CPU TIME= 0.19 TOTAL CPU TIME= 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 98.64% ---------------------- 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). DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 98.62% ----------------- MCSCF CALCULATION ----------------- ----- NUCLEAR ENERGY ----- = 2861.5740976030 ----------------------- ---------------------------- GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE ----------------------- ---------------------------- GROUP=C1 NPRT= 0 FORS= T INTACT= F FOCI= F MXNINT= 50000 SOCI= F MXNEME= 10000 IEXCIT= 0 -CORE- -INTERNAL- -EXTERNAL- NFZC= 0 NDOC= 2 NEXT= 0 NMCC= 99 NAOS= 0 NFZV= 0 NBOS= 0 NALP= 0 NVAL= 2 THE MAXIMUM ELECTRON EXCITATION WILL BE 4 SYMMETRIES FOR THE 99 CORE, 4 ACTIVE, 0 EXTERNAL MO-S ARE CORE= A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A ACTIVE= A A A A DOC DOC VAL VAL MOLECULAR CHARGE = 0 NUMBER OF ALPHA ELECTRONS = 101 NUMBER OF BETA ELECTRONS = 101 THE ELECTRONIC STATE IS 1-A THE DISTINCT ROW TABLE HAS 14 ROWS. THE WAVEFUNCTION CONTAINS 20 WALKS (CSF-S). TOTAL NUMBER OF INTEGRALS = 73 NUMBER OF INTEGRALS/GROUP = 73 NUMBER OF INTEGRAL GROUPS = 1 MAXIMUM RECORD SIZES ARE 500 FOR UNIT 11 22 FOR UNIT 12 30001 FOR UNIT 15 30001 FOR UNIT 16 ...... END OF -DRT- GENERATION ...... CPU 0: STEP CPU TIME= 4.70 TOTAL CPU TIME= 5.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 99.47% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION SCHWARZ INEQUALITY OVERHEAD: 89668 INTEGRALS, T= 0.02 -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 99 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 103 TOTAL NUMBER OF MOLECULAR ORBITALS = 438 TOTAL NUMBER OF ATOMIC ORBITALS = 465 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 ------------------------------- ------------------------------ DISTRIBUTED DATA TRANSFORMATION PROGRAM WRITTEN BY G. FLETCHER ------------------------------- ------------------------------ THE DISTRIBUTED MEMORY REQUIRED FOR THIS STEP IS MEMDDI= 1952 MWORDS CREATING DISTRIBUTED STORAGE FOR [VIR OCC|VIR OCC] INTEGRALS CREATING DISTRIBUTED STORAGE FOR [VIR OCC|OCC OCC] INTEGRALS CREATING DISTRIBUTED STORAGE FOR [OCC OCC|OCC OCC] INTEGRALS CREATING DISTRIBUTED STORAGE FOR [VIR VIR|OCC OCC] INTEGRALS FOR 30 PROCESSORS, THE REPLICATED MEMORY NEEDED IS 4666034 WORDS. SCHWARZ INEQUALITY OVERHEAD: 89668 INTEGRALS, T= 0.00 DIRECT 4-INDEX TRANSFORMATION SCHWARZ INEQUALITY TEST SKIPPED 258464919 INTEGRAL BLOCKS ----- FROZEN CORE ENERGY = -4902.4934446095 ... END OF INTEGRAL TRANSFORMATION ... CPU 0: STEP CPU TIME= 58.49 TOTAL CPU TIME= 64.2 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 68.9 SECONDS, CPU UTILIZATION IS 93.17% ------------------------ GUGA-CI INTEGRAL SORTING ------------------------ 55405 WORDS NEEDED TO SORT 73 GUGA INTEGRALS IN MEMORY 999999999 WORDS ARE AVAILABLE CHOOSING IN-MEMORY SORTING... IN CORE ALGORITHM SORTED 10 NON-ZERO 1E- INTEGRALS IN CORE ALGORITHM SORTED 55 NON-ZERO 2E- INTEGRALS ...... END OF INTEGRAL SORTING ...... CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 64.2 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 68.9 SECONDS, CPU UTILIZATION IS 93.17% ------------------------- --------------------------------------- ENERGY MATRIX CALCULATION WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE ------------------------- --------------------------------------- COMPUTING THE HAMILTONIAN FOR THE 20 CSF-S... 318 IS THE TOTAL NUMBER OF GENERATED LOOPS 318 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM 0 WERE CREATED IMPLICITLY 318 IS THE TOTAL NUMBER OF PROCESSED LOOPS 64 DIAGONAL LOOPS ARE STORED ON WORK15 IN 1 BUFFERS OF 10000 ELEMENTS. 254 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN 1 BUFFERS OF 10000 ELEMENTS. ...... END OF ENERGY MATRIX CALCULATION ...... CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 64.2 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 69.0 SECONDS, CPU UTILIZATION IS 93.18% ----------------------------------------- DAVIDSON METHOD CI-MATRIX DIAGONALIZATION WRITTEN BY STEVE ELBERT ----------------------------------------- NUMBER OF STATES REQUESTED = 3 MAX. NUMB. OF EXPAN. VEC = 30 MAX. NUMB. IMPROVED STATES = 3 MAX. NUMB. OF ITERATIONS = 50 CONVERGENCE CRITERION = 1.0E-05 CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY NUMBER OF WORDS AVAILABLE = 999999999 NUMBER OF WORDS USED = 31480 ENERGY MATRIX BUFFER SIZE = 10000 SOLUTION FOUND WITH DIRECT METHOD STATE # 1 ENERGY = -2043.649749466 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.957526 2200 5 -0.072454 1102 6 -0.107890 0202 7 0.171258 2110 11 -0.102496 1111 12 -0.077357 0211 15 -0.104168 2020 17 -0.055164 0220 STATE # 2 ENERGY = -2043.494461021 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 -0.188981 2200 7 0.939063 2110 8 -0.108118 1210 9 -0.100415 1111 10 -0.085024 2011 11 -0.112804 1111 13 0.052174 1012 14 0.115127 0112 15 -0.127079 2020 17 0.064534 0220 STATE # 3 ENERGY = -2043.425717878 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 2 -0.431021 2101 4 -0.138665 2002 5 -0.136761 1102 7 0.182765 2110 8 0.310017 1210 9 0.182519 1111 10 0.106869 2011 11 0.132430 1111 12 -0.097736 0211 15 0.623619 2020 16 0.395651 1120 17 -0.128299 0220 19 0.082987 0121 ...... END OF CI-MATRIX DIAGONALIZATION ...... CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 64.3 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 69.0 SECONDS, CPU UTILIZATION IS 93.18% ------------------------------------- 2-PARTICLE DENSITY MATRIX CALCULATION ------------------------------------- 2 BODY DENSITY IS AN AVERAGE OF 3 STATE(S). STATE WEIGHT ENERGY 1 0.333333 -2043.6497494658 2 0.333333 -2043.4944610212 3 0.333333 -2043.4257178780 318 -DM2- LOOPS WERE GENERATED 318 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM 0 WERE CREATED IMPLICITLY 1 RECORDS OF LENGTH 50000 WRITTEN TO FILE 15 ...... END OF 2-PARTICLE DENSITY MATRIX CALCULATION ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 64.3 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 69.0 SECONDS, CPU UTILIZATION IS 93.18% ---------------------------------- 2-PARTICLE DENSITY MATRIX LABELING ---------------------------------- 101772 WORDS NEEDED TO LABEL DM2 MATRIX 1 RECORDS OF LENGTH 50000 READ FROM FILE 15 1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 16 ...... END OF 2-PARTICLE DENSITY MATRIX LABELING ...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 64.3 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 69.0 SECONDS, CPU UTILIZATION IS 93.18% -------------- -DM2- ORDERING -------------- 30066 WORDS NEEDED ( 999999999 AVAILABLE) TO ORDER DM2 IN MEMORY CHOOSING IN MEMORY ORDERING... 1 RECORDS OF LENGTH 15000 READ FROM FILE 16 55 DM2 VALUES IN 1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 15 ...... END OF -DM2- ORDERING ...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 64.3 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 69.0 SECONDS, CPU UTILIZATION IS 93.18% -------------------------------- ----------------------------- MCHF NEWTON-RAPHSON OPTIMIZATION CODE WRITTEN BY MICHEL DUPUIS -------------------------------- ----------------------------- PARALLEL VERSION WRITTEN BY G. FLETCHER (ELORET) NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER NUMBER OF INDEPENDENT ORBITAL ROTATION PARAMETERS = 34877 ..... DONE SOLVING NEWTON-RAPHSON EQUATIONS ..... CPU 0: STEP CPU TIME= 3.09 TOTAL CPU TIME= 67.4 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 76.1 SECONDS, CPU UTILIZATION IS 88.50% ..... DONE WITH NTN-RPH ORBITAL ROTATIONS ..... CPU 0: STEP CPU TIME= 0.23 TOTAL CPU TIME= 67.6 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 76.3 SECONDS, CPU UTILIZATION IS 88.54% MAXIMUM MEMORY USED BY NTN-RPH CODE WAS 4005469 WORDS. ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP 1 -2043.523309455 -0.523309455 0.008123 101 99 7.036E-02 1 0.0000 2 -2043.531384528 -0.008075073 0.002221 100 98 5.833E-03 1 0.0000 3 -2043.531827994 -0.000443466 0.000462 100 98 3.428E-04 1 0.0000 4 -2043.531857973 -0.000029979 0.000177 108 102 4.168E-05 1 0.0000 5 -2043.531861932 -0.000003959 0.000100 108 102 1.080E-05 1 0.0000 6 -2043.531862865 -0.000000933 0.000063 108 102 4.384E-06 1 0.0000 7 -2043.531863212 -0.000000347 0.000042 108 102 2.090E-06 1 0.0000 8 -2043.531863374 -0.000000162 0.000029 108 102 1.044E-06 1 0.0000 9 -2043.531863455 -0.000000081 0.000020 108 102 5.307E-07 1 0.0000 10 -2043.531863496 -0.000000041 0.000015 108 102 2.719E-07 1 0.0000 11 -2043.531863518 -0.000000021 0.000010 108 102 1.399E-07 1 0.0000 12 -2043.531863529 -0.000000011 0.000007 108 102 7.255E-08 1 0.0000 13 -2043.531863529 0.000000000 0.000007 108 102 7.255E-08 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -2043.5318635286 AFTER 13 ITERATIONS -MCCI- BASED ON OPTIMIZED ORBITALS ---------------------------------- PLEASE NOTE: IF THE ACTIVE ORBITALS ARE CANONICALIZED BELOW, THE FOLLOWING CI EXPANSION COEFFICIENTS AND THE DENSITY DO NOT CORRESPOND TO THE PRINTED ORBITALS. THE PRINTED EXPANSIONS MATCH THE ORBITALS USED DURING THE LAST ITERATION. IF YOU WISH TO SEE CI EXPANSIONS BASED ON THE CANONICAL (OR NATURAL) ORBITALS, YOU MUST RUN A CI CALCULATION WITH THAT ORBITAL CHOICE READ IN $VEC. STATE # 1 ENERGY = -2043.651381961 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.947179 2200 2 0.001050 2101 3 0.019167 1201 4 -0.043225 2002 5 -0.062771 1102 6 -0.107597 0202 7 0.183581 2110 8 0.034041 1210 9 -0.058362 1111 10 0.008054 2011 11 -0.123591 1111 12 -0.070478 0211 13 -0.000747 1012 14 0.025148 0112 15 -0.147457 2020 16 -0.010989 1120 17 -0.056501 0220 18 0.004088 1021 19 0.009186 0121 20 0.027074 0022 STATE # 2 ENERGY = -2043.481807125 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 -0.206121 2200 2 0.074259 2101 3 0.044153 1201 4 0.042643 2002 5 0.026188 1102 6 -0.011233 0202 7 0.905895 2110 8 -0.141782 1210 9 -0.136033 1111 10 -0.141909 2011 11 -0.094115 1111 12 0.056535 0211 13 0.056463 1012 14 0.106866 0112 15 -0.153614 2020 16 -0.078142 1120 17 0.104038 0220 18 0.002378 1021 19 0.028569 0121 20 0.004288 0022 STATE # 3 ENERGY = -2043.462401500 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 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CPU 0: STEP CPU TIME= 686.61 TOTAL CPU TIME= 754.2 ( 12.6 MIN) TOTAL WALL CLOCK TIME= 831.3 SECONDS, CPU UTILIZATION IS 90.73% ---------------------------------------------------------------- PROPERTY VALUES FOR THE MCSCF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- THIS MCSCF AVERAGED 3 ROOTS OF DIFFERENT ENERGY. SINCE NO STATE-SPECIFIC DENSITY MATRIX IS AVAILABLE, PROPERTIES WILL NOT BE COMPUTED. 4666034 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY 20:52:07 15-JUL-2026 DDI: 522000192 bytes (497.8 MB / 62 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 740.833 + 13.559 = 754.392 1: 738.961 + 15.323 = 754.284 2: 740.16 + 14.861 = 754.877 3: 738.689 + 15.269 = 753.958 4: 739.860 + 14.650 = 754.511 5: 740.618 + 13.796 = 754.415 6: 739.575 + 14.891 = 754.467 7: 741.867 + 13.720 = 755.587 8: 740.501 + 14.335 = 754.837 9: 739.646 + 15.447 = 755.94 10: 738.106 + 15.282 = 753.389 11: 740.180 + 14.775 = 754.956 12: 739.381 + 15.82 = 754.463 13: 740.58 + 14.884 = 754.942 14: 738.702 + 15.18 = 753.721 15: 739.172 + 15.604 = 754.776 16: 739.711 + 15.205 = 754.917 17: 739.466 + 15.150 = 754.617 18: 739.459 + 14.933 = 754.393 19: 739.942 + 14.615 = 754.557 20: 738.433 + 15.196 = 753.629 21: 738.762 + 15.561 = 754.324 22: 738.236 + 15.387 = 753.624 23: 740.906 + 14.308 = 755.214 24: 738.919 + 15.475 = 754.395 25: 737.527 + 15.708 = 753.235 26: 739.30 + 15.591 = 754.621 27: 739.329 + 15.281 = 754.610 28: 738.180 + 15.411 = 753.591 29: 739.108 + 15.573 = 754.682 30: 177.751 + 651.198 = 828.949 31: 167.75 + 661.443 = 828.519 32: 195.21 + 633.898 = 828.920 33: 175.308 + 653.201 = 828.509 34: 178.969 + 649.963 = 828.932 35: 175.664 + 652.869 = 828.534 36: 189.159 + 639.802 = 828.962 37: 164.392 + 663.537 = 827.930 38: 175.732 + 653.230 = 828.963 39: 171.251 + 657.214 = 828.466 40: 188.536 + 640.443 = 828.980 41: 171.796 + 656.651 = 828.447 42: 179.602 + 649.288 = 828.891 43: 170.766 + 657.711 = 828.478 44: 183.940 + 644.989 = 828.929 45: 168.756 + 659.650 = 828.406 46: 180.209 + 648.554 = 828.763 47: 163.315 + 665.100 = 828.415 48: 193.486 + 635.489 = 828.976 49: 177.314 + 651.281 = 828.596 50: 179.608 + 649.297 = 828.906 51: 169.395 + 659.80 = 828.476 52: 179.845 + 649.107 = 828.952 53: 184.729 + 643.725 = 828.455 54: 177.75 + 651.886 = 828.962 55: 164.572 + 663.905 = 828.478 56: 185.260 + 643.743 = 829.03 57: 188.58 + 640.353 = 828.411 58: 182.130 + 646.763 = 828.894 59: 168.30 + 660.361 = 828.392 ---------------------------------------- ----- accounting info ----- Files used on the parent node node9 were: -rw-rw-r-- 1 user user 3302445 Jul 15 20:38 /lscratch/34515.master/dae-cas.F05 -rw-rw-r-- 1 user user 26928560 Jul 15 20:52 /lscratch/34515.master/dae-cas.F10 -rw-rw-r-- 1 user user 276488 Jul 15 20:39 /lscratch/34515.master/dae-cas.F11 -rw-rw-r-- 1 user user 276488 Jul 15 20:39 /lscratch/34515.master/dae-cas.F11.001 -rw-rw-r-- 1 user user 276488 Jul 15 20:39 /lscratch/34515.master/dae-cas.F11.002 -rw-rw-r-- 1 user user 276488 Jul 15 20:39 /lscratch/34515.master/dae-cas.F11.003 -rw-rw-r-- 1 user user 276488 Jul 15 20:39 /lscratch/34515.master/dae-cas.F11.004 -rw-rw-r-- 1 user user 276488 Jul 15 20:39 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/lscratch/34515.master/dae-cas.nodes.mpd Wed Jul 15 20:52:09 IST 2026 27510.208u 20005.095s 13:53.43 5701.1% 0+0k 52104+1287200io 3820023pf+0w