----- GAMESS execution script 'rungms' ----- This job is running on host chemcompute-node-0.novalocal under operating system Linux at Mon May 10 20:43:18 UTC 2021 SLURM has assigned the following compute nodes to this run: chemcompute-node-0 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sda1 62903276 15593672 47309604 25% / GAMESS temporary binary files will be written to /scratch/253754 GAMESS supplementary output files will be written to /data/slurm/282308 Copying input file 282308.inp to your run's scratch directory... The generated host list is chemcompute-node-0.novalocal Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /data/gamess-2019R1-ddi/gamess.00.x 282308 ****************************************************** * GAMESS VERSION = 30 JUN 2019 (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, COLLEEN BERTONI, BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, DMITRI FEDOROV, ALEX FINDLATER, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, ANASTASIA GUNINA, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, BUU PHAM, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, TONY SMITH, SAROM SOK LEANG, 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, JUN SHEN, J. EMILIANO DEUSTUA, PIOTR PIECUCH UNIVERSITY OF MINNESOTA: YINAN SHU 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, JUNJI SEINO, YUYA NAKAJIMA, 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: Jimmy Kromann, CASPER STEINMANN TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE MOSCOW STATE UNIVERSITY: VLADIMIR MIRONOV A.N.NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS OF RUSSIAN ACADEMY OF SCIENCES: IGOR S. GERASIMOV EXECUTION OF GAMESS BEGUN Mon May 10 20:43:18 2021 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! INPUT CARD>! GAMESS Calculation input file INPUT CARD>! H1 radical --- Geometry optimization INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=UHF MAXIT=200 RUNTYP=OPTIMIZE INPUT CARD> COORD=UNIQUE MULT=2 INPUT CARD> ICHARG=0 INPUT CARD> MOLPLT=.FALSE. PLTORB=.FALSE. $END INPUT CARD> $SYSTEM TIMLIM=2879 MWORDS=250 $END INPUT CARD> INPUT CARD> $STATPT OPTTOL=0.0005 NSTEP=999 $END INPUT CARD> $STATPT IHREP=20 $END INPUT CARD> INPUT CARD> $BASIS GBASIS=PM6 $END INPUT CARD> INPUT CARD> $SCF DIRSCF=.T. SOSCF= .T. $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> INPUT CARD> $DATA INPUT CARD> H1 radical --- Geometry optimization INPUT CARD> C1 INPUT CARD>O 8.0 -5.63659 0.97259 0.11909 INPUT CARD>C 6.0 -4.44913 0.26779 0.06620 INPUT CARD>C 6.0 -4.55637 -1.11582 0.03662 INPUT CARD>C 6.0 -3.38728 -1.87414 -0.00319 INPUT CARD>C 6.0 -2.12516 -1.24434 -0.01191 INPUT CARD>C 6.0 -2.02465 0.15426 0.00730 INPUT CARD>C 6.0 -3.20283 0.91017 0.04642 INPUT CARD>C 6.0 -0.87429 -2.01824 -0.02809 INPUT CARD>C 6.0 0.41099 -1.27709 -0.02132 INPUT CARD>C 6.0 0.41318 0.08080 -0.01532 INPUT CARD>O 8.0 -0.78670 0.82937 -0.00683 INPUT CARD>C 6.0 1.68503 0.90139 -0.01421 INPUT CARD>C 6.0 2.97853 0.31380 -0.01465 INPUT CARD>C 6.0 4.14674 1.05968 -0.01292 INPUT CARD>C 6.0 4.08289 2.44789 -0.01156 INPUT CARD>C 6.0 2.84182 3.07689 -0.01200 INPUT CARD>C 6.0 1.66361 2.31600 -0.01338 INPUT CARD>O 8.0 5.23012 3.21810 -0.00991 INPUT CARD>O 8.0 5.38860 0.42298 -0.01238 INPUT CARD>O 8.0 -3.48668 -3.25745 -0.03093 INPUT CARD>O 8.0 -0.84010 -3.24759 -0.03955 INPUT CARD>O 8.0 1.54998 -2.07599 -0.01918 INPUT CARD>H 1.0 -5.53521 -1.57860 0.04929 INPUT CARD>H 1.0 -3.13609 1.99518 0.06374 INPUT CARD>H 1.0 3.11795 -0.75047 -0.01639 INPUT CARD>H 1.0 2.79713 4.16251 -0.01127 INPUT CARD>H 1.0 0.71474 2.84800 -0.01405 INPUT CARD>H 1.0 5.98261 2.59309 -0.01067 INPUT CARD>H 1.0 5.24434 -0.53889 -0.01258 250000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=PM6 IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- H1 radical --- Geometry optimization THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 -10.6516106051 1.8379285984 0.2250474679 C 6.0 -8.4076365838 0.5060497223 0.1250998604 C 6.0 -8.6102907987 -2.1085940516 0.0692017657 C 6.0 -6.4010310437 -3.5416110626 -0.0060282259 C 6.0 -4.0159700801 -2.3514616356 -0.0225066365 C 6.0 -3.8260337210 0.2915091309 0.0137949997 C 6.0 -6.0524710853 1.7199719022 0.0877210804 C 6.0 -1.6521685338 -3.8139205775 -0.0530824030 C 6.0 0.7766584837 -2.4133501617 -0.0402889581 C 6.0 0.7807969836 0.1526898598 -0.0289506021 O 8.0 -1.4866474345 1.5672820424 -0.0129068285 C 6.0 3.1842449811 1.7033801081 -0.0268530063 C 6.0 5.6286055462 0.5929960149 -0.0276844857 C 6.0 7.8362023423 2.0025048347 -0.0244152598 C 6.0 7.7155433380 4.6258413481 -0.0218452324 C 6.0 5.3702611064 5.8144789944 -0.0226767119 C 6.0 3.1437670504 4.3766053876 -0.0252845337 O 8.0 9.8834936829 6.0813272011 -0.0187271845 O 8.0 10.1829774574 0.7993162983 -0.0233948077 O 8.0 -6.5888698069 -6.1556879187 -0.0584492248 O 8.0 -1.5875588023 -6.1370552205 -0.0747386628 O 8.0 2.9290374864 -3.9230522533 -0.0362449444 H 1.0 -10.4600301845 -2.9831214442 0.0931445939 H 1.0 -5.9263507728 3.7703434962 0.1204511345 H 1.0 5.8920711434 -1.4181826620 -0.0309726089 H 1.0 5.2858092520 7.8660033212 -0.0212972119 H 1.0 1.3506627525 5.3819396130 -0.0265506501 H 1.0 11.3054935914 4.9002295615 -0.0201633763 H 1.0 9.9103655864 -1.0183544375 -0.0237727529 H 1.0 -8.3424221399 -6.6728681270 -0.0200121982 H 1.0 2.3684313749 -5.6923837983 -0.0328812322 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 C 4 C 5 C 1 O 0.0000000 1.3818834 * 2.3526863 * 3.6301818 4.1547660 2 C 1.3818834 * 0.0000000 1.3880749 * 2.3916949 * 2.7737114 * 3 C 2.3526863 * 1.3880749 * 0.0000000 1.3940608 * 2.4350882 * 4 C 3.6301818 2.3916949 * 1.3940608 * 0.0000000 1.4105570 * 5 C 4.1547660 2.7737114 * 2.4350882 * 1.4105570 * 0.0000000 6 C 3.7051682 2.4278512 * 2.8325905 * 2.4436197 * 1.4023385 * 7 C 2.4356447 * 1.4022507 * 2.4365554 * 2.7908538 * 2.4097071 * 8 C 5.6254980 4.2443262 3.7916042 2.5172413 * 1.4710060 * 9 C 6.4539909 5.1004981 4.9703149 3.8449515 2.5363789 * 10 C 6.1166226 4.8665870 5.1118514 4.2738079 2.8634206 * 11 O 4.8536379 3.7059545 4.2421768 3.7512659 2.4681520 * 12 C 7.3231795 6.1673198 6.5594812 5.7820426 4.3728378 13 C 8.6413068 7.4282425 7.6694954 6.7313260 5.3362402 14 C 9.7846082 8.6326317 8.9710299 8.0851006 6.6817093 15 C 9.8316769 8.8064890 9.3455424 8.6303797 7.2230497 16 C 8.7366297 7.8137769 8.5037872 7.9570386 6.5836099 17 C 7.4239625 6.4472543 7.1040861 6.5626875 5.1991154 18 O 11.0970421 10.1191898 10.7032899 10.0095223 8.6031110 19 O 11.0396635 9.8392678 10.0634355 9.0715442 7.6965281 20 O 4.7474053 3.6555521 2.3948651 * 1.3871541 * 2.4303725 * 21 O 6.3907278 5.0392636 4.2849630 2.8940997 * 2.3801583 * 22 O 7.8076723 6.4412666 6.1816301 4.9414103 3.7680696 23 H 2.5541575 * 2.1421979 * 1.0827990 * 2.1688018 * 3.4269398 24 H 2.7020833 * 2.1697825 * 3.4199783 3.8780425 3.3944355 25 H 8.9235229 7.6357301 7.6831945 6.6015775 5.2663204 26 H 9.0177723 8.2269757 9.0519072 8.6422298 7.3118374 27 H 6.6237664 5.7731687 6.5953800 6.2550214 4.9811930 28 H 11.7323768 10.6880367 11.1726608 10.3803198 8.9700504 29 H 10.9861980 9.7272966 9.8177994 8.7342913 7.4031879 30 H 4.6683532 3.7998527 2.4199265 * 1.9496405 * 3.2358982 31 H 7.9604446 6.5790413 6.1116263 4.7781516 3.8131049 6 C 7 C 8 C 9 C 10 C 1 O 3.7051682 2.4356447 * 5.6254980 6.4539909 6.1166226 2 C 2.4278512 * 1.4022507 * 4.2443262 5.1004981 4.8665870 3 C 2.8325905 * 2.4365554 * 3.7916042 4.9703149 5.1118514 4 C 2.4436197 * 2.7908538 * 2.5172413 * 3.8449515 4.2738079 5 C 1.4023385 * 2.4097071 * 1.4710060 * 2.5363789 * 2.8634206 * 6 C 0.0000000 1.4003708 * 2.4585233 * 2.8252299 * 2.4390414 * 7 C 1.4003708 * 0.0000000 3.7420897 4.2247355 3.7104171 8 C 2.4585233 * 3.7420897 0.0000000 1.4836758 * 2.4624604 * 9 C 2.8252299 * 4.2247355 1.4836758 * 0.0000000 1.3579050 * 10 C 2.4390414 * 3.7104171 2.4624604 * 1.3579050 * 0.0000000 11 O 1.4101395 * 2.4180671 * 2.8490361 * 2.4231890 * 1.4142635 * 12 C 3.7842293 4.8882439 3.8825959 2.5236885 * 1.5135956 * 13 C 5.0057712 6.2103622 4.5036444 3.0204697 2.5759096 * 14 C 6.2374874 7.3513301 5.8893602 4.4064036 3.8597516 15 C 6.5240432 7.4464529 6.6723477 5.2305278 4.3669097 16 C 5.6766776 6.4215171 6.3063525 4.9865984 3.8567938 17 C 4.2751385 5.0657845 5.0226277 3.8051827 2.5611907 * 18 O 7.8752206 8.7432465 8.0425996 6.5902107 5.7485295 19 O 7.4181449 8.6054332 6.7218742 5.2599353 4.9871735 20 O 3.7119750 4.1779912 2.8914064 * 4.3719274 5.1335236 21 O 3.6024904 4.7829752 1.2298787 * 2.3341870 * 3.5566104 22 O 4.2133948 5.6134355 2.4249741 * 1.3912383 * 2.4380468 * 23 H 3.9151754 3.4108622 4.6822480 5.9542580 6.1758503 24 H 2.1511557 * 1.0871987 * 4.6077882 4.8266720 4.0334128 25 H 5.2216312 6.5355895 4.1887179 2.7577138 * 2.8296275 * 26 H 6.2702452 6.8249955 7.1889692 5.9399506 4.7269007 27 H 3.8419980 4.3710635 5.1191313 4.1362645 2.7835833 * 28 H 8.3704497 9.3385110 8.2632769 6.7839042 6.1098423 29 H 7.3019907 8.5707606 6.2949464 4.8894057 4.8707423 30 H 4.3925364 4.6040016 3.8500752 5.3260983 6.0294041 31 H 4.5577048 5.9369150 2.3483939 * 1.9288389 * 3.2051495 11 O 12 C 13 C 14 C 15 C 1 O 4.8536379 7.3231795 8.6413068 9.7846082 9.8316769 2 C 3.7059545 6.1673198 7.4282425 8.6326317 8.8064890 3 C 4.2421768 6.5594812 7.6694954 8.9710299 9.3455424 4 C 3.7512659 5.7820426 6.7313260 8.0851006 8.6303797 5 C 2.4681520 * 4.3728378 5.3362402 6.6817093 7.2230497 6 C 1.4101395 * 3.7842293 5.0057712 6.2374874 6.5240432 7 C 2.4180671 * 4.8882439 6.2103622 7.3513301 7.4464529 8 C 2.8490361 * 3.8825959 4.5036444 5.8893602 6.6723477 9 C 2.4231890 * 2.5236885 * 3.0204697 4.4064036 5.2305278 10 C 1.4142635 * 1.5135956 * 2.5759096 * 3.8597516 4.3669097 11 O 0.0000000 2.4727900 * 3.8003724 4.9388167 5.1315238 12 C 2.4727900 * 0.0000000 1.4207056 * 2.4667942 * 2.8533142 * 13 C 3.8003724 1.4207056 * 0.0000000 1.3860211 * 2.4029067 * 14 C 4.9388167 2.4667942 * 1.3860211 * 0.0000000 1.3896783 * 15 C 5.1315238 2.8533142 * 2.4029067 * 1.3896783 * 0.0000000 16 C 4.2681999 2.4639335 * 2.7664712 * 2.4024890 * 1.3913648 * 17 C 2.8660305 * 1.4147724 * 2.3953749 * 2.7828537 * 2.4228731 * 18 O 6.4736515 4.2349530 3.6748658 2.4150566 * 1.3817970 * 19 O 6.1886601 3.7343420 2.4125428 * 1.3955656 * 2.4093858 * 20 O 4.8982212 6.6364760 7.3860024 8.7696657 9.4789066 21 O 4.0774410 4.8570525 5.2216907 6.5895263 7.5282871 22 O 3.7284504 2.9804454 * 2.7842184 * 4.0713177 5.1847065 23 H 5.3244545 7.6345431 8.7217564 10.0351655 10.4270884 24 H 2.6236857 * 4.9442543 6.3420629 7.3430681 7.2335530 25 H 4.2121583 2.1867569 * 1.0733646 * 2.0820816 * 3.3407543 26 H 4.8942496 3.4455303 3.8529840 3.3836377 2.1431520 * 27 H 2.5157983 * 2.1750295 * 3.3980752 3.8699759 3.3918326 28 H 6.9953042 4.6185555 3.7708985 2.3920221 * 1.9052611 * 29 H 6.1843037 3.8396741 2.4209460 * 1.9391111 * 3.2046563 30 H 5.6723697 7.5400913 8.3331969 9.7145472 10.3902049 31 H 4.3497205 3.9374099 3.7468874 4.9952735 6.1497932 16 C 17 C 18 O 19 O 20 O 1 O 8.7366297 7.4239625 11.0970421 11.0396635 4.7474053 2 C 7.8137769 6.4472543 10.1191898 9.8392678 3.6555521 3 C 8.5037872 7.1040861 10.7032899 10.0634355 2.3948651 * 4 C 7.9570386 6.5626875 10.0095223 9.0715442 1.3871541 * 5 C 6.5836099 5.1991154 8.6031110 7.6965281 2.4303725 * 6 C 5.6766776 4.2751385 7.8752206 7.4181449 3.7119750 7 C 6.4215171 5.0657845 8.7432465 8.6054332 4.1779912 8 C 6.3063525 5.0226277 8.0425996 6.7218742 2.8914064 * 9 C 4.9865984 3.8051827 6.5902107 5.2599353 4.3719274 10 C 3.8567938 2.5611907 * 5.7485295 4.9871735 5.1335236 11 O 4.2681999 2.8660305 * 6.4736515 6.1886601 4.8982212 12 C 2.4639335 * 1.4147724 * 4.2349530 3.7343420 6.6364760 13 C 2.7664712 * 2.3953749 * 3.6748658 2.4125428 * 7.3860024 14 C 2.4024890 * 2.7828537 * 2.4150566 * 1.3955656 * 8.7696657 15 C 1.3913648 * 2.4228731 * 1.3817970 * 2.4093858 * 9.4789066 16 C 0.0000000 1.4025457 * 2.3924718 * 3.6782233 8.9540010 17 C 1.4025457 * 0.0000000 3.6788300 4.1784059 7.5887509 18 O 2.3924718 * 3.6788300 0.0000000 2.7996103 * 10.8589038 19 O 3.6782233 4.1784059 2.7996103 * 0.0000000 9.6081478 20 O 8.9540010 7.5887509 10.8589038 9.6081478 0.0000000 21 O 7.3182198 6.1010476 8.8686863 7.2298358 2.6466124 * 22 O 5.3123511 4.3934635 6.4475503 4.5803822 5.1733867 23 H 9.5839436 8.1850379 11.7857611 11.1058431 2.6498015 * 24 H 6.0754622 4.8110283 8.4554377 8.6687915 5.2651683 25 H 3.8373105 3.3938698 4.4956481 2.5559445 * 7.0644389 26 H 1.0865397 * 2.1666728 * 2.6098568 * 4.5497036 9.7232948 27 H 2.1393607 * 1.0878321 * 4.5305240 5.2655192 7.4113922 28 H 3.1778335 4.3278802 0.9782021 * 2.2499396 * 11.1308886 29 H 4.3411943 4.5795223 3.7570179 0.9726278 * 9.1444855 30 H 9.8143697 8.4340866 11.7717083 10.5706249 0.9676710 * 31 H 6.2929606 5.3440548 7.3913889 5.3760187 4.7463556 21 O 22 O 23 H 24 H 25 H 1 O 6.3907278 7.8076723 2.5541575 * 2.7020833 * 8.9235229 2 C 5.0392636 6.4412666 2.1421979 * 2.1697825 * 7.6357301 3 C 4.2849630 6.1816301 1.0827990 * 3.4199783 7.6831945 4 C 2.8940997 * 4.9414103 2.1688018 * 3.8780425 6.6015775 5 C 2.3801583 * 3.7680696 3.4269398 3.3944355 5.2663204 6 C 3.6024904 4.2133948 3.9151754 2.1511557 * 5.2216312 7 C 4.7829752 5.6134355 3.4108622 1.0871987 * 6.5355895 8 C 1.2298787 * 2.4249741 * 4.6822480 4.6077882 4.1887179 9 C 2.3341870 * 1.3912383 * 5.9542580 4.8266720 2.7577138 * 10 C 3.5566104 2.4380468 * 6.1758503 4.0334128 2.8296275 * 11 O 4.0774410 3.7284504 5.3244545 2.6236857 * 4.2121583 12 C 4.8570525 2.9804454 * 7.6345431 4.9442543 2.1867569 * 13 C 5.2216907 2.7842184 * 8.7217564 6.3420629 1.0733646 * 14 C 6.5895263 4.0713177 10.0351655 7.3430681 2.0820816 * 15 C 7.5282871 5.1847065 10.4270884 7.2335530 3.3407543 16 C 7.3182198 5.3123511 9.5839436 6.0754622 3.8373105 17 C 6.1010476 4.3934635 8.1850379 4.8110283 3.3938698 18 O 8.8686863 6.4475503 11.7857611 8.4554377 4.4956481 19 O 7.2298358 4.5803822 11.1058431 8.6687915 2.5559445 * 20 O 2.6466124 * 5.1733867 2.6498015 * 5.2651683 7.0644389 21 O 0.0000000 2.6618685 * 4.9837213 5.7244106 4.6799898 22 O 2.6618685 * 0.0000000 7.1029573 6.2081038 2.0531783 * 23 H 4.9837213 7.1029573 0.0000000 4.3044035 8.6929449 24 H 5.7244106 6.2081038 4.3044035 0.0000000 6.8306684 25 H 4.6799898 2.0531783 * 8.6929449 6.8306684 0.0000000 26 H 8.2546850 6.3619437 10.1188883 6.3171232 4.9234464 27 H 6.2908183 4.9943298 7.6590257 3.9449011 4.3271711 28 H 8.9812999 6.4380579 12.2501743 9.1385843 4.4029198 29 H 6.6601947 4.0013767 10.8297518 8.7555093 2.1368938 * 30 H 3.5858649 6.1395406 2.2520393 * 5.6727653 8.0294280 31 H 2.1067199 * 0.9821656 * 6.9385896 6.6594414 2.9313189 * 26 H 27 H 28 H 29 H 30 H 1 O 9.0177723 6.6237664 11.7323768 10.9861980 4.6683532 2 C 8.2269757 5.7731687 10.6880367 9.7272966 3.7998527 3 C 9.0519072 6.5953800 11.1726608 9.8177994 2.4199265 * 4 C 8.6422298 6.2550214 10.3803198 8.7342913 1.9496405 * 5 C 7.3118374 4.9811930 8.9700504 7.4031879 3.2358982 6 C 6.2702452 3.8419980 8.3704497 7.3019907 4.3925364 7 C 6.8249955 4.3710635 9.3385110 8.5707606 4.6040016 8 C 7.1889692 5.1191313 8.2632769 6.2949464 3.8500752 9 C 5.9399506 4.1362645 6.7839042 4.8894057 5.3260983 10 C 4.7269007 2.7835833 * 6.1098423 4.8707423 6.0294041 11 O 4.8942496 2.5157983 * 6.9953042 6.1843037 5.6723697 12 C 3.4455303 2.1750295 * 4.6185555 3.8396741 7.5400913 13 C 3.8529840 3.3980752 3.7708985 2.4209460 * 8.3331969 14 C 3.3836377 3.8699759 2.3920221 * 1.9391111 * 9.7145472 15 C 2.1431520 * 3.3918326 1.9052611 * 3.2046563 10.3902049 16 C 1.0865397 * 2.1393607 * 3.1778335 4.3411943 9.8143697 17 C 2.1666728 * 1.0878321 * 4.3278802 4.5795223 8.4340866 18 O 2.6098568 * 4.5305240 0.9782021 * 3.7570179 11.7717083 19 O 4.5497036 5.2655192 2.2499396 * 0.9726278 * 10.5706249 20 O 9.7232948 7.4113922 11.1308886 9.1444855 0.9676710 * 21 O 8.2546850 6.2908183 8.9812999 6.6601947 3.5858649 22 O 6.3619437 4.9943298 6.4380579 4.0013767 6.1395406 23 H 10.1188883 7.6590257 12.2501743 10.8297518 2.2520393 * 24 H 6.3171232 3.9449011 9.1385843 8.7555093 5.6727653 25 H 4.9234464 4.3271711 4.4029198 2.1368938 * 8.0294280 26 H 0.0000000 2.4625784 * 3.5511072 5.3001887 10.5452091 27 H 2.4625784 * 0.0000000 5.2740350 5.6558202 8.1855755 28 H 3.5511072 5.2740350 0.0000000 3.2178168 12.0668332 29 H 5.3001887 5.6558202 3.2178168 0.0000000 10.1118254 30 H 10.5452091 8.1855755 12.0668332 10.1118254 0.0000000 31 H 7.3390053 5.8849776 7.3339213 4.6953085 5.6916426 31 H 1 O 7.9604446 2 C 6.5790413 3 C 6.1116263 4 C 4.7781516 5 C 3.8131049 6 C 4.5577048 7 C 5.9369150 8 C 2.3483939 * 9 C 1.9288389 * 10 C 3.2051495 11 O 4.3497205 12 C 3.9374099 13 C 3.7468874 14 C 4.9952735 15 C 6.1497932 16 C 6.2929606 17 C 5.3440548 18 O 7.3913889 19 O 5.3760187 20 O 4.7463556 21 O 2.1067199 * 22 O 0.9821656 * 23 H 6.9385896 24 H 6.6594414 25 H 2.9313189 * 26 H 7.3390053 27 H 5.8849776 28 H 7.3339213 29 H 4.6953085 30 H 5.6916426 31 H 0.0000000 * ... LESS THAN 3.000 TOTAL NUMBER OF BASIS SET SHELLS = 31 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 97 NUMBER OF ELECTRONS = 111 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 2 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 56 NUMBER OF OCCUPIED ORBITALS (BETA ) = 55 TOTAL NUMBER OF ATOMS = 31 THE NUCLEAR REPULSION ENERGY IS 1677.7250153293 THE PARAMETERS USED IN THIS CALCULATION ARE DESCRIBED IN: H: (PM6) J. J. P. STEWART, J Mol Model (2007) 13:1173-1213 C: (PM6) J. J. P. STEWART, J Mol Model (2007) 13:1173-1213 O: (PM6) J. J. P. STEWART, J Mol Model (2007) 13:1173-1213 THERE ARE 22 HEAVY AND 9 LIGHT ATOMS, YIELDING A TOTAL OF 25116 MOPAC 2E- INTEGRALS. $CONTRL OPTIONS --------------- SCFTYP=UHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 2 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 200 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= 250000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 250000000 WORDS. TIMLIM= 2879.00 MINUTES, OR 2.0 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 ILLEGAL LOGICAL INPUT VALUE (MUST BE .T. OR .F. OR .TRUE. OR .FALSE. ONLY) **** ERROR READING INPUT GROUP $SCF ***** THE PROBLEM IS WITH THIS INPUT LINE, NEAR THE X MARKER $SCF DIRSCF=.T. SOSCF= .T. $END X THE ONLY KEYWORDS ACCEPTED IN THIS GROUP ARE: NCONV NPUNCH NCO NSETO DMPCUT NPAIR NO CICOEF F ALPHA BETA DIIS ETHRSH MAXDII EXTRAP DAMP SHIFT RSTRCT COUPLE UHFNOS MVOQ DEM DEMCUT DIRSCF FDIFF VTSCAL VTCONV MAXVT SCALF SOSCF SOGTOL CONV ACAVO PACAVO VVOS NOCONV DIRTHR SWDIIS NPREO MOM KPROJ LOCOPT UHFCHK NHOMO NLUMO CUHF RESET CANON OMEGA ETA TAU ERROR IN $SCF INPUT - STOP EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Mon May 10 20:43:18 2021 580000 WORDS OF DYNAMIC MEMORY USED STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% ddikick.x: application process 0 quit unexpectedly. ddikick.x: Sending kill signal to DDI processes. ddikick.x: Execution terminated due to error(s). ----- accounting info ----- Files used on the master node chemcompute-node-0.novalocal were: -rw-r--r--. 1 chemcomp chemcomp 1897 May 10 20:43 /scratch/253754/282308.F05 -rw-rw-r--. 1 chemcomp chemcomp 14745600 May 10 20:43 /scratch/253754/282308.F10 Mon May 10 20:43:20 UTC 2021 0.121u 0.055s 0:02.56 6.6% 0+0k 8+224io 0pf+0w Finishing Up... 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