----- GAMESS execution script 'rungms' ----- This job is running on host gsk-HP-EliteBook-840-G1 under operating system Linux at Friday 18 September 2020 06:51:58 PM IST Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sda6 180339372 107584804 63524184 63% / GAMESS temporary binary files will be written to ./ GAMESS supplementary output files will be written to ./ Copying input file ./FE_small_opt.inp to your run's scratch directory... cp ./FE_small_opt.inp .//FE_small_opt.F05 unset echo Assuming a single but multicore node. /home/gsk/Programs/GAMESS/ddikick.x /home/gsk/Programs/GAMESS/gamess.00.x FE_small_opt -ddi 1 2 gsk-HP-EliteBook-840-G1:cpus=2 -scr ./ Distributed Data Interface kickoff program. Initiating 2 compute processes on 1 nodes to run the following command: /home/gsk/Programs/GAMESS/gamess.00.x FE_small_opt ******************************************************* * * * GAMESS VERSION = 30 JUN 2020 (R1) * * * * 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, YURI ALEXEEV, YURIKO AOKI, POOJA ARORA, TOSHIO ASADA, ANDREY ASADCHEV, KIM K. BALDRIDGE, PRADIPTA BANDYOPADHYAY, 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, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, J. EMILIANO DEUSTUA, TIM DUDLEY, MICHEL DUPUIS, STEVEN T. ELBERT, DMITRI FEDOROV, ALEX FINDLATER, GRAHAM FLETCHER, MARK FREITAG, CHRISTIAN FRIEDL, DAVID GARMER, IGOR S. GERASIMOV, KURT GLAESEMANN, MARK S. GORDON, JEFFREY 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, PRAKASHAN KORAMBATH, JACEK KORCHOWIEC, SHIRO KOSEKI, KAROL KOWALSKI, JIMMY KROMANN, STANISLAW KUCHARSKI, HENRY KURTZ, SAROM SOK LEANG, HUI LI, SHUHUA LI, WEI LI, JESSE LUTZ, ALEKSANDR O. LYKHIN, MARCIN MAKOWSKI, JOANI MATO, NIKITA MATSUNAGA, BENEDETTA MENNUCCI, GRANT MERRILL, NORIYUKI MINEZAWA, VLADIMIR MIRONOV, EISAKU MIYOSHI, JOHN A. MONTGOMERY JR., HIROTOSHI MORI, JONATHAN MULLIN, MONIKA MUSIAL, SHIGERU NAGASE, TAKESHI NAGATA, HIROMI NAKAI, TAKAHITO NAKAJIMA, YUYA NAKAJIMA, HARUYUKI NAKANO, HIROYA NAKATA, SEAN NEDD, HEATHER NETZLOFF, KIET A. NGUYEN, YOSHIO NISHIMOTO, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, ROBERTO PEVERATI, BUU PHAM, PIOTR PIECUCH, ANNA POMOGAEVA, DAVID POOLE, SPENCER PRUITT, OLIVIER QUINET, LUKE ROSKOP, KLAUS RUEDENBERG, ANDREW SAND, TOSAPORN SATTASATHUCHANA, NOZOMI SAWADA, MICHAEL W. SCHMIDT, PATRICK E. SCHNEIDER, JUNJI SEINO, PRACHI SHARMA, JUN SHEN, JIM SHOEMAKER, YINAN SHU, DEJUN SI, JONATHAN SKONE, LYUDMILA SLIPCHENKO, TONY SMITH, JIE SONG, MARK SPACKMAN, CASPER STEINMANN, WALT STEVENS, PEIFENG SU, SHUJUN SU, CHET SWALINA, TETSUYA TAKETSUGU, ZHEN TAO, NANDUN THELLAMUREGE SEIKEN TOKURA, JACOPO TOMASI, TSUGUKI TOUMA, TAKAO TSUNEDA, HIROAKI UMEDA, JORGE LUIS GALVEZ VALLEJO, YALI WANG, SIMON WEBB, AARON WEST, THERESA L. WINDUS, MARTA WLOCH, PENG XU, KIYOSHI YAGI, SUSUMU YANAGISAWA, YANG YANG, SOOHAENG YOO, TAKESHI YOSHIKAWA, FEDERICO ZAHARIEV, TOBY ZENG WHO ARE SUPPORTED BY THEIR INSTITUTION/UNIVERSITY/COMPANY/GROUP (IN ALPHABETICAL ORDER): EP ANALYTICS, FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX, INSTITUTE FOR MOLECULAR SCIENCE, IOWA STATE UNIVERSITY, JACKSON STATE UNIVERSITY, JOHANNES KEPLER UNIVERSITY LINZ, KYUSHU UNIVERSITY, MICHIGAN STATE UNIVERSITY, MIE UNIVERSITY, 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, JORGE LUIS GALVEZ VALLEJO (WEBSITE ADMINISTRATOR), PENG XU PARALLEL VERSION RUNNING ON 2 PROCESSORS IN 1 NODES. EXECUTION OF GAMESS BEGUN Fri Sep 18 18:51:58 2020 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $SYSTEM MEMDDI=400 MWORDS=200 $END INPUT CARD> $CONTRL DFTTYP=B3LYP RUNTYP=OPTIMIZE ICHARG=0 MULT=2 $END INPUT CARD> $STATPT NSTEP=1000 $END INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END INPUT CARD> $DATA INPUT CARD>Cluster/6-31G INPUT CARD>C1 INPUT CARD>H 1.0 43.192 7.806 -5.999 INPUT CARD>C 6.0 44.217 8.169 -6.074 INPUT CARD>H 1.0 44.175 9.252 -5.960 INPUT CARD>C 6.0 44.979 7.714 -4.836 INPUT CARD>H 1.0 45.258 6.669 -4.972 INPUT CARD>H 1.0 44.386 7.891 -3.939 INPUT CARD>C 6.0 46.205 8.592 -4.616 INPUT CARD>O 8.0 46.087 9.835 -4.615 INPUT CARD>O 8.0 47.288 8.033 -4.330 INPUT CARD>H 1.0 44.701 8.001 -7.036 INPUT CARD>Fe 26.0 44.993 8.870 -2.314 INPUT CARD>O 8.0 45.558 10.440 -3.604 INPUT CARD>O 8.0 46.005 12.562 -3.602 INPUT CARD>C 6.0 45.063 11.599 -1.623 INPUT CARD>O 8.0 44.632 10.532 -1.165 INPUT CARD>C 6.0 45.182 12.956 -0.942 INPUT CARD>C 6.0 45.048 12.863 0.553 INPUT CARD>C 6.0 45.414 14.139 1.319 INPUT CARD>O 8.0 45.101 15.282 0.960 INPUT CARD>O 8.0 46.047 13.933 2.377 INPUT CARD>H 1.0 45.993 13.373 -3.132 INPUT CARD>H 1.0 44.411 13.597 -1.317 INPUT CARD>H 1.0 46.155 13.344 -1.158 INPUT CARD>H 1.0 45.688 12.076 0.895 INPUT CARD>H 1.0 44.011 12.685 0.749 INPUT CARD>H 1.0 46.272 13.058 2.626 INPUT CARD> $END 200000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPN31 NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- Cluster/6-31G THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z H 1.0 81.6210448617 14.7512010602 -11.3364662003 C 6.0 83.5580139991 15.4371715937 -11.4781956494 H 1.0 83.4786455076 17.4837448384 -11.2627668868 C 6.0 84.9979852017 14.5773462693 -9.1387148766 H 1.0 85.5252187523 12.6025826121 -9.3957176110 H 1.0 83.8773776910 14.9118277691 -7.4436306656 C 6.0 87.3147892627 16.2365256865 -8.7229751593 O 8.0 87.0918015961 18.5854550892 -8.7210854333 O 8.0 89.3613625074 15.1801688594 -8.1825135268 H 1.0 84.4726413772 15.1196976278 -13.2961120496 FE 26.0 85.0244413656 16.7618695111 -4.3728259356 O 8.0 86.0921365486 19.7287393118 -6.8105724597 O 8.0 86.9368440651 23.7387378578 -6.8067930078 C 6.0 85.1567221847 21.9189317316 -3.0670252781 O 8.0 84.3422502840 19.9025941027 -2.2015307757 C 6.0 85.3815995772 24.4832898969 -1.7801218804 C 6.0 85.1283762949 24.3075453801 1.0450184712 C 6.0 85.8200160064 26.7188357404 2.4925485778 O 8.0 85.2285317722 28.8787925444 1.8141369482 O 8.0 87.0162125566 26.3295521869 4.4918786728 H 1.0 86.9141673533 25.2713056338 -5.9186217935 H 1.0 83.9246208407 25.6946042551 -2.4887691258 H 1.0 87.2203029633 25.2165035802 -2.1883026938 H 1.0 86.3378009270 22.8203310277 1.6913047590 H 1.0 83.1687304456 23.9711741543 1.4154047648 H 1.0 87.4414009039 24.6760419477 4.9624204438 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 H 2 C 3 H 4 C 5 H 1 H 0.0000000 1.0899628 * 1.7489214 * 2.1341045 * 2.5721302 * 2 C 1.0899628 * 0.0000000 1.0897931 * 1.5232574 * 2.1326240 * 3 H 1.7489214 * 1.0897931 * 0.0000000 2.0676644 * 2.9700037 * 4 C 2.1341045 * 1.5232574 * 2.0676644 * 0.0000000 1.0901202 * 5 H 2.5721302 * 2.1326240 * 2.9700037 * 1.0901202 * 0.0000000 6 H 2.3825325 * 2.1596458 * 2.4456662 * 1.0897647 * 1.8222944 * 7 C 3.4071475 2.5013670 * 2.5224663 * 1.5239291 * 2.1728953 * 8 O 3.7964881 2.8984715 * 2.4092858 * 2.4031533 * 3.2921491 9 O 4.4288041 3.5342712 3.7193588 2.3852207 * 2.5285490 * 10 H 1.8413243 * 1.0899193 * 1.7318929 * 2.2359904 * 2.5188428 * 11 FE 4.2373249 3.9027141 3.7561102 2.7743497 * 3.4611544 12 O 4.2745686 3.6133948 2.9790551 * 3.0469888 4.0226689 13 O 6.0231316 5.3484743 4.4570353 5.1067148 6.0960937 14 C 6.0857921 5.6826065 5.0106409 5.0421870 5.9631138 15 O 5.7334311 5.4639066 4.9839015 4.6408807 5.4596606 16 C 7.4870454 7.0840679 6.3177519 6.5332235 7.4681353 17 C 8.4821394 8.1634139 7.4980410 7.4537429 8.3027321 18 C 9.9296172 9.5775862 8.8544752 8.9080792 9.7673905 19 O 10.3905023 10.0425784 9.2252250 9.5332641 10.4593041 20 O 10.7632955 10.3919198 9.7427775 9.5835251 10.3632050 21 H 6.8597944 6.2362774 5.3183972 5.9963400 6.9906681 22 H 7.5460431 7.2201017 6.3633458 6.8786390 7.8786812 23 H 7.9299492 7.3961831 6.6124177 6.8269730 7.7399503 24 H 8.4847011 8.1237584 7.5667146 7.2369943 7.9901338 25 H 8.3672520 8.1847432 7.5381076 7.5392367 8.3950644 26 H 10.5574869 10.1889816 9.6230162 9.2688526 9.9788336 6 H 7 C 8 O 9 O 10 H 1 H 2.3825325 * 3.4071475 3.7964881 4.4288041 1.8413243 * 2 C 2.1596458 * 2.5013670 * 2.8984715 * 3.5342712 1.0899193 * 3 H 2.4456662 * 2.5224663 * 2.4092858 * 3.7193588 1.7318929 * 4 C 1.0897647 * 1.5239291 * 2.4031533 * 2.3852207 * 2.2359904 * 5 H 1.8222944 * 2.1728953 * 3.2921491 2.5285490 * 2.5188428 * 6 H 0.0000000 2.0636112 * 2.6701148 * 2.9316632 * 3.1149212 7 C 2.0636112 * 0.0000000 1.2485888 * 1.2518650 * 2.9099308 * 8 O 2.6701148 * 1.2485888 * 0.0000000 2.1842230 * 3.3385316 9 O 2.9316632 * 1.2518650 * 2.1842230 * 0.0000000 3.7437987 10 H 3.1149212 2.9099308 * 3.3385316 3.7437987 0.0000000 11 FE 1.9918622 * 2.6163776 * 2.7244563 * 3.1673096 4.8101673 12 O 2.8254575 * 2.2040547 * 1.2915057 * 3.0518232 4.2967190 13 O 4.9550955 4.1023281 2.9102271 * 4.7631832 5.8562354 14 C 4.4239630 4.3936616 3.6210960 4.9994830 6.5097786 15 O 3.8380298 4.2599683 3.8085869 4.8287226 6.3936971 16 C 5.9388425 5.7956277 4.9041406 6.3363798 7.8689403 17 C 6.7332824 6.8043112 6.0791882 7.2242777 9.0195551 18 C 8.2304831 8.1620534 7.3613654 8.5267997 10.3917967 19 O 8.8959714 8.7787637 7.8563751 9.2366157 10.8216901 20 O 8.8969962 8.8007553 8.1045215 9.0185326 11.2073596 21 H 5.7694040 5.0105051 3.8373909 5.6238625 6.7652690 22 H 6.2796453 6.2571449 5.2762130 6.9507837 8.0066396 23 H 6.3716977 5.8772245 4.9263124 6.2890376 8.0754349 24 H 6.5251042 6.5403873 5.9616593 6.7975344 8.9710955 25 H 6.7156835 7.0957389 6.4190943 7.6273242 9.1116508 26 H 8.5647014 8.5085962 7.9280537 8.6411120 11.0179641 11 FE 12 O 13 O 14 C 15 O 1 H 4.2373249 4.2745686 6.0231316 6.0857921 5.7334311 2 C 3.9027141 3.6133948 5.3484743 5.6826065 5.4639066 3 H 3.7561102 2.9790551 * 4.4570353 5.0106409 4.9839015 4 C 2.7743497 * 3.0469888 5.1067148 5.0421870 4.6408807 5 H 3.4611544 4.0226689 6.0960937 5.9631138 5.4596606 6 H 1.9918622 * 2.8254575 * 4.9550955 4.4239630 3.8380298 7 C 2.6163776 * 2.2040547 * 4.1023281 4.3936616 4.2599683 8 O 2.7244563 * 1.2915057 * 2.9102271 * 3.6210960 3.8085869 9 O 3.1673096 3.0518232 4.7631832 4.9994830 4.8287226 10 H 4.8101673 4.2967190 5.8562354 6.5097786 6.3936971 11 FE 0.0000000 2.1090816 * 4.0390534 2.8159940 * 2.0525024 * 12 O 2.1090816 * 0.0000000 2.1685703 * 2.3479069 * 2.6104906 * 13 O 4.0390534 2.1685703 * 0.0000000 2.3939871 * 3.4561536 14 C 2.8159940 * 2.3479069 * 2.3939871 * 0.0000000 1.2385532 * 15 O 2.0525024 * 2.6104906 * 3.4561536 1.2385532 * 0.0000000 16 C 4.3143367 3.6821021 2.8121460 * 1.5229481 * 2.4955971 * 17 C 4.9159702 4.8385616 4.2743976 2.5165248 * 2.9254301 * 18 C 6.4139139 6.1594859 5.2011971 3.9025844 4.4488458 19 O 7.2003114 6.6696259 5.3877138 4.4986467 5.2247570 20 O 6.9821462 6.9435244 6.1343171 4.7345340 5.1102632 21 H 4.6846700 3.0024154 0.9374247 * 2.5077992 * 3.7138512 22 H 4.8659287 4.0635732 2.9720845 * 2.1238512 * 3.0767142 23 H 4.7647934 3.8435063 2.5704397 * 2.1103824 * 3.1979559 24 H 4.5890241 4.7889871 4.5342799 2.6378927 * 2.7825657 * 25 H 4.9900419 5.1363258 4.7877308 2.8129138 * 2.9469384 * 26 H 6.6014230 6.7953381 6.2534222 4.6523503 4.8416895 16 C 17 C 18 C 19 O 20 O 1 H 7.4870454 8.4821394 9.9296172 10.3905023 10.7632955 2 C 7.0840679 8.1634139 9.5775862 10.0425784 10.3919198 3 H 6.3177519 7.4980410 8.8544752 9.2252250 9.7427775 4 C 6.5332235 7.4537429 8.9080792 9.5332641 9.5835251 5 H 7.4681353 8.3027321 9.7673905 10.4593041 10.3632050 6 H 5.9388425 6.7332824 8.2304831 8.8959714 8.8969962 7 C 5.7956277 6.8043112 8.1620534 8.7787637 8.8007553 8 O 4.9041406 6.0791882 7.3613654 7.8563751 8.1045215 9 O 6.3363798 7.2242777 8.5267997 9.2366157 9.0185326 10 H 7.8689403 9.0195551 10.3917967 10.8216901 11.2073596 11 FE 4.3143367 4.9159702 6.4139139 7.2003114 6.9821462 12 O 3.6821021 4.8385616 6.1594859 6.6696259 6.9435244 13 O 2.8121460 * 4.2743976 5.2011971 5.3877138 6.1343171 14 C 1.5229481 * 2.5165248 * 3.9025844 4.4986467 4.7345340 15 O 2.4955971 * 2.9254301 * 4.4488458 5.2247570 5.1102632 16 C 0.0000000 1.5038717 * 2.5623103 * 3.0057347 3.5663027 17 C 1.5038717 * 0.0000000 1.5326082 * 2.4535727 * 2.3387768 * 18 C 2.5623103 * 1.5326082 * 0.0000000 1.2382645 * 1.2499956 * 19 O 3.0057347 2.4535727 * 1.2382645 * 0.0000000 2.1731558 * 20 O 3.5663027 2.3387768 * 1.2499956 * 2.1731558 * 0.0000000 21 H 2.3722795 * 3.8382744 4.5533941 4.6026524 5.5376527 22 H 1.0704891 * 2.1074689 * 2.8719800 * 2.9154852 * 4.0540138 23 H 1.0695462 * 2.0938794 * 2.7049279 * 3.0582158 3.5853605 24 H 2.0988104 * 1.0704826 * 2.1238693 * 3.2599433 2.4028429 * 25 H 2.0746477 * 1.0702659 * 2.0993868 * 2.8243636 * 2.8901875 * 26 H 3.7321747 2.4152702 * 1.9007825 * 3.0154557 0.9371505 * 21 H 22 H 23 H 24 H 25 H 1 H 6.8597944 7.5460431 7.9299492 8.4847011 8.3672520 2 C 6.2362774 7.2201017 7.3961831 8.1237584 8.1847432 3 H 5.3183972 6.3633458 6.6124177 7.5667146 7.5381076 4 C 5.9963400 6.8786390 6.8269730 7.2369943 7.5392367 5 H 6.9906681 7.8786812 7.7399503 7.9901338 8.3950644 6 H 5.7694040 6.2796453 6.3716977 6.5251042 6.7156835 7 C 5.0105051 6.2571449 5.8772245 6.5403873 7.0957389 8 O 3.8373909 5.2762130 4.9263124 5.9616593 6.4190943 9 O 5.6238625 6.9507837 6.2890376 6.7975344 7.6273242 10 H 6.7652690 8.0066396 8.0754349 8.9710955 9.1116508 11 FE 4.6846700 4.8659287 4.7647934 4.5890241 4.9900419 12 O 3.0024154 4.0635732 3.8435063 4.7889871 5.1363258 13 O 0.9374247 * 2.9720845 * 2.5704397 * 4.5342799 4.7877308 14 C 2.5077992 * 2.1238512 * 2.1103824 * 2.6378927 * 2.8129138 * 15 O 3.7138512 3.0767142 3.1979559 2.7825657 * 2.9469384 * 16 C 2.3722795 * 1.0704891 * 1.0695462 * 2.0988104 * 2.0746477 * 17 C 3.8382744 2.1074689 * 2.0938794 * 1.0704826 * 1.0702659 * 18 C 4.5533941 2.8719800 * 2.7049279 * 2.1238693 * 2.0993868 * 19 O 4.6026524 2.9154852 * 3.0582158 3.2599433 2.8243636 * 20 O 5.5376527 4.0540138 3.5853605 2.4028429 * 2.8901875 * 21 H 0.0000000 2.4180829 * 1.9808486 * 4.2416934 4.4117830 22 H 2.4180829 * 0.0000000 1.7694140 * 2.9727284 * 2.2934908 * 23 H 1.9808486 * 1.7694140 * 0.0000000 2.4577880 * 2.9440900 * 24 H 4.2416934 2.9727284 * 2.4577880 * 0.0000000 1.7901190 * 25 H 4.4117830 2.2934908 * 2.9440900 * 1.7901190 * 0.0000000 26 H 5.7733552 4.3933007 3.7965960 2.0740639 * 2.9621578 * 26 H 1 H 10.5574869 2 C 10.1889816 3 H 9.6230162 4 C 9.2688526 5 H 9.9788336 6 H 8.5647014 7 C 8.5085962 8 O 7.9280537 9 O 8.6411120 10 H 11.0179641 11 FE 6.6014230 12 O 6.7953381 13 O 6.2534222 14 C 4.6523503 15 O 4.8416895 16 C 3.7321747 17 C 2.4152702 * 18 C 1.9007825 * 19 O 3.0154557 20 O 0.9371505 * 21 H 5.7733552 22 H 4.3933007 23 H 3.7965960 24 H 2.0740639 * 25 H 2.9621578 * 26 H 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) H 1 S 1 18.7311370 0.033494604338 1 S 2 2.8253944 0.234726953484 1 S 3 0.6401217 0.813757326146 2 S 4 0.1612778 1.000000000000 C 3 S 5 3047.5248800 0.001834737132 3 S 6 457.3695180 0.014037322813 3 S 7 103.9486850 0.068842622264 3 S 8 29.2101553 0.232184443216 3 S 9 9.2866630 0.467941348435 3 S 10 3.1639270 0.362311985337 4 L 11 7.8682723 -0.119332419775 0.068999066591 4 L 12 1.8812885 -0.160854151696 0.316423960957 4 L 13 0.5442493 1.143456437840 0.744308290898 5 L 14 0.1687145 1.000000000000 1.000000000000 6 D 15 0.8000000 1.000000000000 H 7 S 16 18.7311370 0.033494604338 7 S 17 2.8253944 0.234726953484 7 S 18 0.6401217 0.813757326146 8 S 19 0.1612778 1.000000000000 C 9 S 20 3047.5248800 0.001834737132 9 S 21 457.3695180 0.014037322813 9 S 22 103.9486850 0.068842622264 9 S 23 29.2101553 0.232184443216 9 S 24 9.2866630 0.467941348435 9 S 25 3.1639270 0.362311985337 10 L 26 7.8682723 -0.119332419775 0.068999066591 10 L 27 1.8812885 -0.160854151696 0.316423960957 10 L 28 0.5442493 1.143456437840 0.744308290898 11 L 29 0.1687145 1.000000000000 1.000000000000 12 D 30 0.8000000 1.000000000000 H 13 S 31 18.7311370 0.033494604338 13 S 32 2.8253944 0.234726953484 13 S 33 0.6401217 0.813757326146 14 S 34 0.1612778 1.000000000000 H 15 S 35 18.7311370 0.033494604338 15 S 36 2.8253944 0.234726953484 15 S 37 0.6401217 0.813757326146 16 S 38 0.1612778 1.000000000000 C 17 S 39 3047.5248800 0.001834737132 17 S 40 457.3695180 0.014037322813 17 S 41 103.9486850 0.068842622264 17 S 42 29.2101553 0.232184443216 17 S 43 9.2866630 0.467941348435 17 S 44 3.1639270 0.362311985337 18 L 45 7.8682723 -0.119332419775 0.068999066591 18 L 46 1.8812885 -0.160854151696 0.316423960957 18 L 47 0.5442493 1.143456437840 0.744308290898 19 L 48 0.1687145 1.000000000000 1.000000000000 20 D 49 0.8000000 1.000000000000 O 21 S 50 5484.6716600 0.001831074430 21 S 51 825.2349460 0.013950172200 21 S 52 188.0469580 0.068445078098 21 S 53 52.9645000 0.232714335992 21 S 54 16.8975704 0.470192897984 21 S 55 5.7996353 0.358520852987 22 L 56 15.5396162 -0.110777549525 0.070874268231 22 L 57 3.5999336 -0.148026262701 0.339752839147 22 L 58 1.0137618 1.130767015354 0.727158577316 23 L 59 0.2700058 1.000000000000 1.000000000000 24 D 60 0.8000000 1.000000000000 O 25 S 61 5484.6716600 0.001831074430 25 S 62 825.2349460 0.013950172200 25 S 63 188.0469580 0.068445078098 25 S 64 52.9645000 0.232714335992 25 S 65 16.8975704 0.470192897984 25 S 66 5.7996353 0.358520852987 26 L 67 15.5396162 -0.110777549525 0.070874268231 26 L 68 3.5999336 -0.148026262701 0.339752839147 26 L 69 1.0137618 1.130767015354 0.727158577316 27 L 70 0.2700058 1.000000000000 1.000000000000 28 D 71 0.8000000 1.000000000000 H 29 S 72 18.7311370 0.033494604338 29 S 73 2.8253944 0.234726953484 29 S 74 0.6401217 0.813757326146 30 S 75 0.1612778 1.000000000000 FE 31 S 76 61132.6200000 0.001766110976 31 S 77 9179.3420000 0.013530379817 31 S 78 2090.8570000 0.066731279100 31 S 79 589.2479000 0.231482296878 31 S 80 188.7543000 0.479705793529 31 S 81 64.4462900 0.350197595276 32 L 82 1259.9800000 0.002438014027 0.004028018665 32 L 83 299.8761000 0.032240480355 0.031446467388 32 L 84 96.8491700 0.126572401393 0.136831688634 32 L 85 36.3102000 -0.031399020346 0.348723571033 32 L 86 14.7299600 -0.620759306834 0.461793061641 32 L 87 6.0660750 -0.450291404957 0.204305783029 33 L 88 50.4348500 -0.003873255984 -0.007017127880 33 L 89 16.8392900 0.071965979707 -0.028776599510 33 L 90 7.1920860 0.255659098960 0.061813828947 33 L 91 3.0534200 -0.288283698827 0.395494593264 33 L 92 1.2736430 -0.734282197012 0.498905891503 33 L 93 0.5040910 -0.204935299166 0.179125096949 34 L 94 1.9503160 0.056948690305 -0.459379616350 34 L 95 0.7367210 0.288291501545 0.285213910151 34 L 96 0.1141770 -1.138159006098 0.907648532304 35 L 97 0.0411480 1.000000000000 1.000000000000 36 D 98 23.1499400 0.088769354792 36 D 99 6.1223680 0.389631921035 36 D 100 1.8466010 0.701481637871 37 D 101 0.5043610 1.000000000000 38 F 102 0.8000000 1.000000000000 O 39 S 103 5484.6716600 0.001831074430 39 S 104 825.2349460 0.013950172200 39 S 105 188.0469580 0.068445078098 39 S 106 52.9645000 0.232714335992 39 S 107 16.8975704 0.470192897984 39 S 108 5.7996353 0.358520852987 40 L 109 15.5396162 -0.110777549525 0.070874268231 40 L 110 3.5999336 -0.148026262701 0.339752839147 40 L 111 1.0137618 1.130767015354 0.727158577316 41 L 112 0.2700058 1.000000000000 1.000000000000 42 D 113 0.8000000 1.000000000000 O 43 S 114 5484.6716600 0.001831074430 43 S 115 825.2349460 0.013950172200 43 S 116 188.0469580 0.068445078098 43 S 117 52.9645000 0.232714335992 43 S 118 16.8975704 0.470192897984 43 S 119 5.7996353 0.358520852987 44 L 120 15.5396162 -0.110777549525 0.070874268231 44 L 121 3.5999336 -0.148026262701 0.339752839147 44 L 122 1.0137618 1.130767015354 0.727158577316 45 L 123 0.2700058 1.000000000000 1.000000000000 46 D 124 0.8000000 1.000000000000 C 47 S 125 3047.5248800 0.001834737132 47 S 126 457.3695180 0.014037322813 47 S 127 103.9486850 0.068842622264 47 S 128 29.2101553 0.232184443216 47 S 129 9.2866630 0.467941348435 47 S 130 3.1639270 0.362311985337 48 L 131 7.8682723 -0.119332419775 0.068999066591 48 L 132 1.8812885 -0.160854151696 0.316423960957 48 L 133 0.5442493 1.143456437840 0.744308290898 49 L 134 0.1687145 1.000000000000 1.000000000000 50 D 135 0.8000000 1.000000000000 O 51 S 136 5484.6716600 0.001831074430 51 S 137 825.2349460 0.013950172200 51 S 138 188.0469580 0.068445078098 51 S 139 52.9645000 0.232714335992 51 S 140 16.8975704 0.470192897984 51 S 141 5.7996353 0.358520852987 52 L 142 15.5396162 -0.110777549525 0.070874268231 52 L 143 3.5999336 -0.148026262701 0.339752839147 52 L 144 1.0137618 1.130767015354 0.727158577316 53 L 145 0.2700058 1.000000000000 1.000000000000 54 D 146 0.8000000 1.000000000000 C 55 S 147 3047.5248800 0.001834737132 55 S 148 457.3695180 0.014037322813 55 S 149 103.9486850 0.068842622264 55 S 150 29.2101553 0.232184443216 55 S 151 9.2866630 0.467941348435 55 S 152 3.1639270 0.362311985337 56 L 153 7.8682723 -0.119332419775 0.068999066591 56 L 154 1.8812885 -0.160854151696 0.316423960957 56 L 155 0.5442493 1.143456437840 0.744308290898 57 L 156 0.1687145 1.000000000000 1.000000000000 58 D 157 0.8000000 1.000000000000 C 59 S 158 3047.5248800 0.001834737132 59 S 159 457.3695180 0.014037322813 59 S 160 103.9486850 0.068842622264 59 S 161 29.2101553 0.232184443216 59 S 162 9.2866630 0.467941348435 59 S 163 3.1639270 0.362311985337 60 L 164 7.8682723 -0.119332419775 0.068999066591 60 L 165 1.8812885 -0.160854151696 0.316423960957 60 L 166 0.5442493 1.143456437840 0.744308290898 61 L 167 0.1687145 1.000000000000 1.000000000000 62 D 168 0.8000000 1.000000000000 C 63 S 169 3047.5248800 0.001834737132 63 S 170 457.3695180 0.014037322813 63 S 171 103.9486850 0.068842622264 63 S 172 29.2101553 0.232184443216 63 S 173 9.2866630 0.467941348435 63 S 174 3.1639270 0.362311985337 64 L 175 7.8682723 -0.119332419775 0.068999066591 64 L 176 1.8812885 -0.160854151696 0.316423960957 64 L 177 0.5442493 1.143456437840 0.744308290898 65 L 178 0.1687145 1.000000000000 1.000000000000 66 D 179 0.8000000 1.000000000000 O 67 S 180 5484.6716600 0.001831074430 67 S 181 825.2349460 0.013950172200 67 S 182 188.0469580 0.068445078098 67 S 183 52.9645000 0.232714335992 67 S 184 16.8975704 0.470192897984 67 S 185 5.7996353 0.358520852987 68 L 186 15.5396162 -0.110777549525 0.070874268231 68 L 187 3.5999336 -0.148026262701 0.339752839147 68 L 188 1.0137618 1.130767015354 0.727158577316 69 L 189 0.2700058 1.000000000000 1.000000000000 70 D 190 0.8000000 1.000000000000 O 71 S 191 5484.6716600 0.001831074430 71 S 192 825.2349460 0.013950172200 71 S 193 188.0469580 0.068445078098 71 S 194 52.9645000 0.232714335992 71 S 195 16.8975704 0.470192897984 71 S 196 5.7996353 0.358520852987 72 L 197 15.5396162 -0.110777549525 0.070874268231 72 L 198 3.5999336 -0.148026262701 0.339752839147 72 L 199 1.0137618 1.130767015354 0.727158577316 73 L 200 0.2700058 1.000000000000 1.000000000000 74 D 201 0.8000000 1.000000000000 H 75 S 202 18.7311370 0.033494604338 75 S 203 2.8253944 0.234726953484 75 S 204 0.6401217 0.813757326146 76 S 205 0.1612778 1.000000000000 H 77 S 206 18.7311370 0.033494604338 77 S 207 2.8253944 0.234726953484 77 S 208 0.6401217 0.813757326146 78 S 209 0.1612778 1.000000000000 H 79 S 210 18.7311370 0.033494604338 79 S 211 2.8253944 0.234726953484 79 S 212 0.6401217 0.813757326146 80 S 213 0.1612778 1.000000000000 H 81 S 214 18.7311370 0.033494604338 81 S 215 2.8253944 0.234726953484 81 S 216 0.6401217 0.813757326146 82 S 217 0.1612778 1.000000000000 H 83 S 218 18.7311370 0.033494604338 83 S 219 2.8253944 0.234726953484 83 S 220 0.6401217 0.813757326146 84 S 221 0.1612778 1.000000000000 H 85 S 222 18.7311370 0.033494604338 85 S 223 2.8253944 0.234726953484 85 S 224 0.6401217 0.813757326146 86 S 225 0.1612778 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 86 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 271 NUMBER OF ELECTRONS = 135 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 2 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 68 NUMBER OF OCCUPIED ORBITALS (BETA ) = 67 TOTAL NUMBER OF ATOMS = 26 THE NUCLEAR REPULSION ENERGY IS 1305.4116590984 *** SCFTYP=RHF MUST HAVE MULT=1 *** EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Fri Sep 18 18:51:58 2020 580000 WORDS OF DYNAMIC MEMORY USED CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 9.37% DDI Process 0: error code 911 ddikick.x: application process 0 quit unexpectedly. ddikick.x: Fatal error detected. The error is most likely to be in the application, so check for input errors, disk space, memory needs, application bugs, etc. ddikick.x will now clean up all processes, and exit... DDI Process 1: terminated upon request. ddikick.x: Sending kill signal to DDI processes. ddikick.x: Execution terminated due to error(s). unset echo ----- accounting info ----- Files used on the master node gsk-HP-EliteBook-840-G1 were: -rw-rw-r-- 1 gsk gsk 1069 Sep 18 18:42 .//FE_small_opt.com -rw-rw-r-- 1 gsk gsk 3375 Sep 18 18:51 .//FE_small_opt.dat -rw-rw-r-- 1 gsk gsk 1310 Sep 18 18:51 .//FE_small_opt.F05 -rw-rw-r-- 1 gsk gsk 785280 Sep 18 18:51 .//FE_small_opt.F10 -rw-rw-r-- 1 gsk gsk 1310 Sep 18 18:42 .//FE_small_opt.inp -rw-rw-r-- 1 gsk gsk 39549 Sep 18 18:52 .//FE_small_opt.log ls: No match. ls: No match. ls: No match. Friday 18 September 2020 06:52:00 PM IST 0.0u 0.0s 0:02.60 3.4% 0+0k 336+16io 1pf+0w