----- GAMESS execution script ----- This job is running on host cancun under operating system SunOS at Sat Feb 6 21:01:13 CST 2010 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1k-blocks Used Available Use% Mounted on rolla:/export/rolla03/char 141197796 77534144 62251675 56% /home/char cp met.inp /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F05 unset echo setenv ERICFMT /Projects/char/local/sun/opt/gamess/gamess-current/ericfmt.dat setenv MCPPATH /Projects/char/local/sun/opt/gamess/gamess-current/mcpdata setenv EXTBAS /dev/null setenv NUCBAS /dev/null setenv MAKEFP /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.efp setenv IRCDATA /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.irc setenv INPUT /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F05 setenv PUNCH /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.dat setenv AOINTS /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F08 setenv MOINTS /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F09 setenv DICTNRY /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F10 setenv DRTFILE /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F11 setenv CIVECTR /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F12 setenv CASINTS /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F13 setenv CIINTS /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F14 setenv WORK15 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F15 setenv WORK16 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F16 setenv CSFSAVE /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F17 setenv FOCKDER /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F18 setenv WORK19 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F19 setenv DASORT /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F20 setenv DFTINTS /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F21 setenv DFTGRID /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F22 setenv JKFILE /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F23 setenv ORDINT /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F24 setenv EFPIND /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F25 setenv PCMDATA /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F26 setenv PCMINTS /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F27 setenv SVPWRK1 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F26 setenv SVPWRK2 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F27 setenv MLTPL /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F28 setenv MLTPLT /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F29 setenv DAFL30 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F30 setenv SOINTX /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F31 setenv SOINTY /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F32 setenv SOINTZ /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F33 setenv SORESC /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F34 setenv SIMEN /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.simen setenv SIMCOR /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.simcor setenv GCILIST /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F37 setenv HESSIAN /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F38 setenv SOCCDAT /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F40 setenv AABB41 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F41 setenv BBAA42 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F42 setenv BBBB43 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F43 setenv MCQD50 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F50 setenv MCQD51 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F51 setenv MCQD52 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F52 setenv MCQD53 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F53 setenv MCQD54 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F54 setenv MCQD55 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F55 setenv MCQD56 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F56 setenv MCQD57 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F57 setenv MCQD58 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F58 setenv MCQD59 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F59 setenv MCQD60 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F60 setenv MCQD61 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F61 setenv MCQD62 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F62 setenv MCQD63 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F63 setenv MCQD64 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F64 setenv NMRINT1 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F61 setenv NMRINT2 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F62 setenv NMRINT3 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F63 setenv NMRINT4 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F64 setenv NMRINT5 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F65 setenv NMRINT6 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F66 setenv DCPHFH2 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F67 setenv DCPHF21 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F68 setenv ELNUINT /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F67 setenv NUNUINT /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F68 setenv GVVPT /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F69 setenv NUMOIN /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F69 setenv NUMOCAS /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F70 setenv NUELMO /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F71 setenv NUELCAS /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F72 setenv GMCREF /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F70 setenv GMCO2R /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F71 setenv GMCROC /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F72 setenv GMCOOC /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F73 setenv GMCCC0 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F74 setenv GMCHMA /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F75 setenv GMCEI1 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F76 setenv GMCEI2 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F77 setenv GMCEOB /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F78 setenv GMCEDT /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F79 setenv GMCERF /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F80 setenv GMCHCR /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F81 setenv GMCGJK /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F82 setenv GMCGAI /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F83 setenv GMCGEO /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F84 setenv GMCTE1 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F85 setenv GMCTE2 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F86 setenv GMCHEF /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F87 setenv GMCMOL /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F88 setenv GMCMOS /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F89 setenv GMCWGT /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F90 setenv GMCRM2 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F91 setenv GMCRM1 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F92 setenv GMCR00 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F93 setenv GMCRP1 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F94 setenv GMCRP2 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F95 setenv GMCVEF /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F96 setenv GMCDIN /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F97 setenv GMC2SZ /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F98 setenv GMCCCS /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F99 unset echo /Projects/char/local/sun/opt/gamess/gamess-current/ddikick.x /Projects/char/local/sun/opt/gamess/gamess-current/gamess.01.x met -ddi 1 6 cancun:cpus=6 -scr /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files Distributed Data Interface kickoff program. Initiating 6 compute processes on 1 nodes to run the following command: /Projects/char/local/sun/opt/gamess/gamess-current/gamess.01.x met ****************************************************** * GAMESS VERSION = 12 JAN 2009 (R3) * * 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) * ************ SUN MICROSYSTEMS INC. VERSION *********** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, 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: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY R. GOUR, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, HIROMI NAKAI PARALLEL VERSION RUNNING ON 6 PROCESSORS IN 1 NODES. EXECUTION OF GAMESS BEGUN Sat Feb 6 21:01:14 2010 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! Methionine optimization INPUT CARD> $contrl scftyp=rhf dfttyp=b3lyp runtyp=optimize coord=cart icharg=1.0 $end INPUT CARD> $system timlim=5760 mwords=15 $end INPUT CARD> $basis gbasis=N31 ngauss=6 ndfunc=1 $end INPUT CARD> $guess guess=huckel $end INPUT CARD> $statpt opttol=0.0001 nstep=99 $end INPUT CARD> $data INPUT CARD>Methionine optimization INPUT CARD>C1 INPUT CARD> N 7.0 -1.60929500 0.21284868 -2.13934800 INPUT CARD> H 1.0 -0.59929500 0.21284868 -2.13934800 INPUT CARD> H 1.0 -1.93390300 1.16926368 -2.13934800 INPUT CARD> H 1.0 -1.93390300 -0.43061732 -2.84693700 INPUT CARD> C 6.0 -2.05946500 -0.34424332 -0.87974600 INPUT CARD> H 1.0 -2.66082200 0.39421168 -0.34950600 INPUT CARD> C 6.0 -2.90620000 -1.59276932 -1.10301100 INPUT CARD> C 6.0 -0.88000000 -0.73333332 0.00000000 INPUT CARD> H 1.0 -3.77968900 -1.33751232 -1.70297800 INPUT CARD> H 1.0 -2.31473700 -2.34497032 -1.62499200 INPUT CARD> C 6.0 -3.35917400 -2.14721232 0.24347900 INPUT CARD> O 8.0 0.29638500 -0.55258432 -0.40868000 INPUT CARD> H 1.0 -2.48617200 -2.40314532 0.84386700 INPUT CARD> H 1.0 -3.95112500 -1.39568732 0.76588100 INPUT CARD> S 16.0 -4.36609600 -3.63061632 -0.00495400 INPUT CARD> C 6.0 -4.73720900 -4.03926032 1.68728900 INPUT CARD> H 1.0 -5.27422400 -3.21232232 2.15192800 INPUT CARD> H 1.0 -5.35571200 -4.93627032 1.71775700 INPUT CARD> H 1.0 -3.80927100 -4.21978132 2.22991400 INPUT CARD> O 8.0 -1.10863053 -1.30430103 1.29097791 INPUT CARD> H 1.0 -0.44673287 -0.98055482 1.90634762 INPUT CARD>$END INPUT CARD> INPUT CARD> * * * WARNING * * * OLD KEYWORD COORD=CART SELECTED, AUTOMATICALLY CHANGED TO COORD=PRINAXIS. YOUR MOLECULE'S COORDINATES WILL BE CHANGED TO PRINCIPAL AXES BY A) TRANSLATION TO THE CENTER OF MASS, THEN B) ROTATION TO HAVE A DIAGONAL MOMENT OF INERTIA TENSOR. HOWEVER, NOTHING ELSE IN YOUR INPUT WILL BE ROTATED IN THE SAME WAY, SO IF YOU HAVE A $VEC, $VIB, $GRAD, $HESS, EFP PARTICLE COORDINATES, OR ANYTHING ELSE THAT DEPENDS ON THE INITIAL ORIENTATION, THAT DATA WILL NOT BE USED CORRECTLY IN THIS RUN. THE PURPOSE OF COORD=PRINAXIS IS TO BE USED ONCE, ONLY AT THE VERY BEGINNING OF A SERIES OF COMPUTATIONS, PERHAPS TO FIND THE SYMMETRY UNIQUE ATOMS FROM AN ARBITRARY INITIAL ORIENTATION. AFTER THE FIRST RUN, YOU SHOULD USE ONLY COORD=UNIQUE, TO ENSURE THAT THE COORDINATES WHICH YOU READ IN ARE THE COORDINATES THAT ARE USED. 15000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPN31 NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- Methionine optimization THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 200.041 IYY= 764.167 IZZ= 910.191 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z N 7.0 4.7485713324 -3.0344764303 -0.2842372836 H 1.0 6.0910334265 -2.1012013353 0.7004635970 H 1.0 5.4968182317 -3.6179807709 -1.9402843797 H 1.0 3.8997926774 -4.2910218151 0.8748636200 C 6.0 2.7930674216 -1.2428149100 -0.9652411232 H 1.0 2.6225805685 -1.1576302896 -3.0162070064 C 6.0 0.2463540532 -2.0170964840 0.1391564698 C 6.0 3.4129007638 1.3889333141 0.0155815786 H 1.0 -0.2806812806 -3.8727667232 -0.5829942698 H 1.0 0.3823418018 -2.0939559989 2.1930254633 C 6.0 -1.7558261204 -0.0879207427 -0.6188158001 O 8.0 5.4168463559 1.7596833965 1.2410533549 H 1.0 -1.2304958509 1.7681825699 0.1034652412 H 1.0 -1.8935202625 -0.0106290785 -2.6725554668 S 16.0 -4.7917823961 -0.9813950938 0.6788092518 C 6.0 -6.6892270947 1.5408421888 -0.4841984708 H 1.0 -6.6301576917 1.5528745603 -2.5431183294 H 1.0 -8.6339613872 1.2846714197 0.1444276976 H 1.0 -5.9671345136 3.3316865051 0.2329037793 O 8.0 1.7180561218 3.4402954833 -0.4554644151 H 1.0 2.6698389258 4.9537624985 -0.7630679868 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0100000 * 1.0100000 * 1.0100005 * 1.4490002 * 2 H 1.0100000 * 0.0000000 1.6419221 * 1.6419224 * 2.0072481 * 3 H 1.0100000 * 1.6419221 * 0.0000000 1.7493717 * 1.9730855 * 4 H 1.0100005 * 1.6419224 * 1.7493717 * 0.0000000 1.9730856 * 5 C 1.4490002 * 2.0072481 * 1.9730855 * 1.9730856 * 0.0000000 6 H 2.0837792 * 2.7361141 * 2.0815022 * 2.7287205 * 1.0900002 * 7 C 2.4527970 * 3.1074204 3.1061523 2.3102460 * 1.5249999 * 8 C 2.4502942 * 2.3560275 * 3.0508026 3.0508030 1.5219993 * 9 H 2.7027113 * 3.5649606 3.1434488 2.3533012 * 2.1502244 * 10 H 2.7027113 * 3.1224576 3.5720354 2.3028095 * 2.1502242 * 11 C 3.7828335 4.3433495 4.3253063 3.8116620 2.4902962 * 12 O 2.6856500 * 2.0936433 * 3.3066837 3.3066838 2.4115013 * 13 H 4.0634849 4.3935522 4.6868624 4.2211257 2.7188229 * 14 H 4.0634851 4.7183162 4.3690404 4.2488820 2.7188233 * 15 S 5.1892015 5.7893567 5.7887864 4.9226440 4.1092645 16 C 6.5197721 7.0601639 7.0448845 6.4373934 5.2357552 17 H 6.6014052 7.2112279 6.9836301 6.6245210 5.2679787 18 H 7.4448859 8.0008867 7.9914693 7.2695335 6.2208503 19 H 6.6014054 7.0030426 7.1867421 6.6067530 5.2679788 20 O 3.7841173 3.7852743 4.3089132 4.3089137 2.5569199 * 21 H 4.3753189 4.2207985 4.8167466 5.0107705 3.2814806 6 H 7 C 8 C 9 H 10 H 1 N 2.0837792 * 2.4527970 * 2.4502942 * 2.7027113 * 2.7027113 * 2 H 2.7361141 * 3.1074204 2.3560275 * 3.5649606 3.1224576 3 H 2.0815022 * 3.1061523 3.0508026 3.1434488 3.5720354 4 H 2.7287205 * 2.3102460 * 3.0508030 2.3533012 * 2.3028095 * 5 C 1.0900002 * 1.5249999 * 1.5219993 * 2.1502244 * 2.1502242 * 6 H 0.0000000 2.1391759 * 2.1365484 * 2.4662964 * 3.0413414 7 C 2.1391759 * 0.0000000 2.4618590 * 1.0899998 * 1.0899995 * 8 C 2.1365484 * 2.4618590 * 0.0000000 3.4166303 2.7011929 * 9 H 2.4662964 * 1.0899998 * 3.4166303 0.0000000 1.7796454 * 10 H 3.0413414 1.0899995 * 2.7011929 * 1.7796454 * 0.0000000 11 C 2.7015112 * 1.5250009 * 2.8643742 * 2.1496841 * 2.1496839 * 12 O 3.1056396 3.4381145 1.2584003 * 4.3480684 3.3926421 13 H 3.0462843 2.1502248 * 2.4658005 * 3.0487997 2.4754876 * 14 H 2.4723892 * 2.1502248 * 3.2337432 2.4754877 * 3.0487994 15 S 4.3847367 2.7367583 * 4.5328952 2.9129855 * 2.9129852 * 16 C 5.3024137 4.1380776 5.3529579 4.4396168 4.4396165 17 H 5.1082413 4.3387922 5.4850146 4.5396969 4.8760627 18 H 6.3206049 5.0135656 6.3755287 5.2092548 5.2092548 19 H 5.4093691 4.3387923 5.0703515 4.8760629 4.5396970 20 O 2.8258505 * 3.0075992 1.4300000 * 4.0124093 3.3227347 21 H 3.4468898 3.9344662 1.9705330 * 4.9257737 4.2215434 11 C 12 O 13 H 14 H 15 S 1 N 3.7828335 2.6856500 * 4.0634849 4.0634851 5.1892015 2 H 4.3433495 2.0936433 * 4.3935522 4.7183162 5.7893567 3 H 4.3253063 3.3066837 4.6868624 4.3690404 5.7887864 4 H 3.8116620 3.3066838 4.2211257 4.2488820 4.9226440 5 C 2.4902962 * 2.4115013 * 2.7188229 * 2.7188233 * 4.1092645 6 H 2.7015112 * 3.1056396 3.0462843 2.4723892 * 4.3847367 7 C 1.5250009 * 3.4381145 2.1502248 * 2.1502248 * 2.7367583 * 8 C 2.8643742 * 1.2584003 * 2.4658005 * 3.2337432 4.5328952 9 H 2.1496841 * 4.3480684 3.0487997 2.4754877 * 2.9129855 * 10 H 2.1496839 * 3.3926421 2.4754876 * 3.0487994 2.9129852 * 11 C 0.0000000 4.0411955 1.0900000 * 1.0899998 * 1.8099995 * 12 O 4.0411955 0.0000000 3.5687636 4.4868427 5.6014288 13 H 1.0900000 * 3.5687636 0.0000000 1.7796462 * 2.4002701 * 14 H 1.0899998 * 4.4868427 1.7796462 * 0.0000000 2.4002698 * 15 S 1.8099995 * 5.6014288 2.4002701 * 2.4002698 * 0.0000000 16 C 2.7501661 * 6.4720216 2.9078171 * 2.9078169 * 1.7800003 * 17 H 2.9058653 * 6.6830086 3.1841836 2.6404318 * 2.3773528 * 18 H 3.7334306 7.4622140 3.9261515 3.9261509 2.3773526 * 19 H 2.9058654 * 6.1046641 2.6404325 * 3.1841831 2.3773524 * 20 O 2.6215834 * 2.3298034 * 1.8179624 * 2.8920327 * 4.2074058 21 H 3.5508499 2.4687519 * 2.7040601 * 3.7086067 5.1026765 16 C 17 H 18 H 19 H 20 O 1 N 6.5197721 6.6014052 7.4448859 6.6014054 3.7841173 2 H 7.0601639 7.2112279 8.0008867 7.0030426 3.7852743 3 H 7.0448845 6.9836301 7.9914693 7.1867421 4.3089132 4 H 6.4373934 6.6245210 7.2695335 6.6067530 4.3089137 5 C 5.2357552 5.2679787 6.2208503 5.2679788 2.5569199 * 6 H 5.3024137 5.1082413 6.3206049 5.4093691 2.8258505 * 7 C 4.1380776 4.3387922 5.0135656 4.3387923 3.0075992 8 C 5.3529579 5.4850146 6.3755287 5.0703515 1.4300000 * 9 H 4.4396168 4.5396969 5.2092548 4.8760629 4.0124093 10 H 4.4396165 4.8760627 5.2092548 4.5396970 3.3227347 11 C 2.7501661 * 2.9058653 * 3.7334306 2.9058654 * 2.6215834 * 12 O 6.4720216 6.6830086 7.4622140 6.1046641 2.3298034 * 13 H 2.9078171 * 3.1841836 3.9261515 2.6404325 * 1.8179624 * 14 H 2.9078169 * 2.6404318 * 3.9261509 3.1841831 2.8920327 * 15 S 1.7800003 * 2.3773528 * 2.3773526 * 2.3773524 * 4.2074058 16 C 0.0000000 1.0900004 * 1.0900006 * 1.0899994 * 4.5611015 17 H 1.0900004 * 0.0000000 1.7796464 * 1.7796468 * 4.6619684 18 H 1.0900006 * 1.7796464 * 0.0000000 1.7796463 * 5.6045555 19 H 1.0899994 * 1.7796468 * 1.7796463 * 0.0000000 4.0835138 20 O 4.5611015 4.6619684 5.6045555 4.0835138 0.0000000 21 H 5.2736943 5.3240742 6.3072441 4.6801652 0.9600000 * 21 H 1 N 4.3753189 2 H 4.2207985 3 H 4.8167466 4 H 5.0107705 5 C 3.2814806 6 H 3.4468898 7 C 3.9344662 8 C 1.9705330 * 9 H 4.9257737 10 H 4.2215434 11 C 3.5508499 12 O 2.4687519 * 13 H 2.7040601 * 14 H 3.7086067 15 S 5.1026765 16 C 5.2736943 17 H 5.3240742 18 H 6.3072441 19 H 4.6801652 20 O 0.9600000 * 21 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) N 1 S 1 4173.5114600 0.001834772160 1 S 2 627.4579110 0.013994627002 1 S 3 142.9020930 0.068586551812 1 S 4 40.2343293 0.232240873040 1 S 5 12.8202129 0.469069948082 1 S 6 4.3904370 0.360455199063 2 L 7 11.6263619 -0.114961181702 0.067579743878 2 L 8 2.7162798 -0.169117478561 0.323907295893 2 L 9 0.7722184 1.145851947027 0.740895139755 3 L 10 0.2120315 1.000000000000 1.000000000000 4 D 11 0.8000000 1.000000000000 H 5 S 12 18.7311370 0.033494604338 5 S 13 2.8253944 0.234726953484 5 S 14 0.6401217 0.813757326146 6 S 15 0.1612778 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 H 9 S 20 18.7311370 0.033494604338 9 S 21 2.8253944 0.234726953484 9 S 22 0.6401217 0.813757326146 10 S 23 0.1612778 1.000000000000 C 11 S 24 3047.5248800 0.001834737132 11 S 25 457.3695180 0.014037322813 11 S 26 103.9486850 0.068842622264 11 S 27 29.2101553 0.232184443216 11 S 28 9.2866630 0.467941348435 11 S 29 3.1639270 0.362311985337 12 L 30 7.8682723 -0.119332419775 0.068999066591 12 L 31 1.8812885 -0.160854151696 0.316423960957 12 L 32 0.5442493 1.143456437840 0.744308290898 13 L 33 0.1687145 1.000000000000 1.000000000000 14 D 34 0.8000000 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 C 21 S 50 3047.5248800 0.001834737132 21 S 51 457.3695180 0.014037322813 21 S 52 103.9486850 0.068842622264 21 S 53 29.2101553 0.232184443216 21 S 54 9.2866630 0.467941348435 21 S 55 3.1639270 0.362311985337 22 L 56 7.8682723 -0.119332419775 0.068999066591 22 L 57 1.8812885 -0.160854151696 0.316423960957 22 L 58 0.5442493 1.143456437840 0.744308290898 23 L 59 0.1687145 1.000000000000 1.000000000000 24 D 60 0.8000000 1.000000000000 H 25 S 61 18.7311370 0.033494604338 25 S 62 2.8253944 0.234726953484 25 S 63 0.6401217 0.813757326146 26 S 64 0.1612778 1.000000000000 H 27 S 65 18.7311370 0.033494604338 27 S 66 2.8253944 0.234726953484 27 S 67 0.6401217 0.813757326146 28 S 68 0.1612778 1.000000000000 C 29 S 69 3047.5248800 0.001834737132 29 S 70 457.3695180 0.014037322813 29 S 71 103.9486850 0.068842622264 29 S 72 29.2101553 0.232184443216 29 S 73 9.2866630 0.467941348435 29 S 74 3.1639270 0.362311985337 30 L 75 7.8682723 -0.119332419775 0.068999066591 30 L 76 1.8812885 -0.160854151696 0.316423960957 30 L 77 0.5442493 1.143456437840 0.744308290898 31 L 78 0.1687145 1.000000000000 1.000000000000 32 D 79 0.8000000 1.000000000000 O 33 S 80 5484.6716600 0.001831074430 33 S 81 825.2349460 0.013950172200 33 S 82 188.0469580 0.068445078098 33 S 83 52.9645000 0.232714335992 33 S 84 16.8975704 0.470192897984 33 S 85 5.7996353 0.358520852987 34 L 86 15.5396162 -0.110777549525 0.070874268231 34 L 87 3.5999336 -0.148026262701 0.339752839147 34 L 88 1.0137618 1.130767015354 0.727158577316 35 L 89 0.2700058 1.000000000000 1.000000000000 36 D 90 0.8000000 1.000000000000 H 37 S 91 18.7311370 0.033494604338 37 S 92 2.8253944 0.234726953484 37 S 93 0.6401217 0.813757326146 38 S 94 0.1612778 1.000000000000 H 39 S 95 18.7311370 0.033494604338 39 S 96 2.8253944 0.234726953484 39 S 97 0.6401217 0.813757326146 40 S 98 0.1612778 1.000000000000 S 41 S 99 21917.1000000 0.001869240849 41 S 100 3301.4900000 0.014230306464 41 S 101 754.1460000 0.069696231659 41 S 102 212.7110000 0.238487108332 41 S 103 67.9896000 0.483307219541 41 S 104 23.0515000 0.338074153569 42 L 105 423.7350000 -0.002376770499 0.004061009982 42 L 106 100.7100000 -0.031693006651 0.030681299864 42 L 107 32.1599000 -0.113317023779 0.130451999421 42 L 108 11.8079000 0.056090011770 0.327204998547 42 L 109 4.6311000 0.592255124284 0.452850997989 42 L 110 1.8702500 0.455006095483 0.256041998863 43 L 111 2.6158400 -0.250373114159 -0.014510489547 43 L 112 0.9221670 0.066956763101 0.310262776489 43 L 113 0.3412870 1.054506269068 0.754482456476 44 L 114 0.1171670 1.000000000000 1.000000000000 45 D 115 0.6500000 1.000000000000 C 46 S 116 3047.5248800 0.001834737132 46 S 117 457.3695180 0.014037322813 46 S 118 103.9486850 0.068842622264 46 S 119 29.2101553 0.232184443216 46 S 120 9.2866630 0.467941348435 46 S 121 3.1639270 0.362311985337 47 L 122 7.8682723 -0.119332419775 0.068999066591 47 L 123 1.8812885 -0.160854151696 0.316423960957 47 L 124 0.5442493 1.143456437840 0.744308290898 48 L 125 0.1687145 1.000000000000 1.000000000000 49 D 126 0.8000000 1.000000000000 H 50 S 127 18.7311370 0.033494604338 50 S 128 2.8253944 0.234726953484 50 S 129 0.6401217 0.813757326146 51 S 130 0.1612778 1.000000000000 H 52 S 131 18.7311370 0.033494604338 52 S 132 2.8253944 0.234726953484 52 S 133 0.6401217 0.813757326146 53 S 134 0.1612778 1.000000000000 H 54 S 135 18.7311370 0.033494604338 54 S 136 2.8253944 0.234726953484 54 S 137 0.6401217 0.813757326146 55 S 138 0.1612778 1.000000000000 O 56 S 139 5484.6716600 0.001831074430 56 S 140 825.2349460 0.013950172200 56 S 141 188.0469580 0.068445078098 56 S 142 52.9645000 0.232714335992 56 S 143 16.8975704 0.470192897984 56 S 144 5.7996353 0.358520852987 57 L 145 15.5396162 -0.110777549525 0.070874268231 57 L 146 3.5999336 -0.148026262701 0.339752839147 57 L 147 1.0137618 1.130767015354 0.727158577316 58 L 148 0.2700058 1.000000000000 1.000000000000 59 D 149 0.8000000 1.000000000000 H 60 S 150 18.7311370 0.033494604338 60 S 151 2.8253944 0.234726953484 60 S 152 0.6401217 0.813757326146 61 S 153 0.1612778 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 61 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 163 NUMBER OF ELECTRONS = 80 CHARGE OF MOLECULE = 1 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 40 NUMBER OF OCCUPIED ORBITALS (BETA ) = 40 TOTAL NUMBER OF ATOMS = 21 THE NUCLEAR REPULSION ENERGY IS 562.2129073417 LEBEDEV GRID-BASED DFT OPTIONS ------------------------------ DFTTYP=B3LYP NRAD = 96 NLEB = 302 NRAD0 = 24 NLEB0 = 110 SWOFF = 5.00E-03 (PURE SCF -> DFT) SWITCH= 3.00E-04 (COARSE -> TIGHT GRID) THRESH= 0.00E+00 GTHRE= 1.00E+00 GRIMME'S EMPIRICAL DISPERSION CORRECTION= F $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=B3LYP TDDFT =NONE MULT = 1 ICHARG= 1 NZVAR = 0 COORD =PRINAXIS 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= 15000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 6 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 15000000 WORDS. TIMLIM= 5760.00 MINUTES, OR 4.00 DAYS. PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F ---------------- 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=PUNCH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT DIIS IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 163 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 163 ..... DONE SETTING UP THE RUN ..... CPU 0: STEP CPU TIME= 0.03 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS CARTESIAN COORDINATE OPTIMIZATION USING BADGER'S RULE FORCE CONSTANT GUESS PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 99 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 5 STPT = F STSTEP = 1.000E-02 PROJCT= T BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.5128359155 -1.6057758903 -0.1504119039 H 1.0 3.2232363137 -1.1119079427 0.3706693994 H 1.0 2.9087911514 -1.9145531122 -1.0267543508 H 1.0 2.0636815616 -2.2707111206 0.4629579239 C 6.0 1.4780277351 -0.6576693754 -0.5107836424 H 1.0 1.3878099711 -0.6125916123 -1.5961081268 C 6.0 0.1303649602 -1.0674015688 0.0736384379 C 6.0 1.8060294381 0.7349919105 0.0082454169 H 1.0 -0.1485301480 -2.0493800415 -0.3085073040 H 1.0 0.2023265830 -1.1080738755 1.1604991822 C 6.0 -0.9291432365 -0.0465256568 -0.3274632429 O 8.0 2.8664718542 0.9311844193 0.6567372005 H 1.0 -0.6511504096 0.9356819885 0.0547514518 H 1.0 -1.0020078439 -0.0056246665 -1.4142555504 S 16.0 -2.5357022273 -0.5193319562 0.3592104126 C 6.0 -3.5397867935 0.8153786310 -0.2562268149 H 1.0 -3.5085286093 0.8217458882 -1.3457603620 H 1.0 -4.5688959369 0.6798188880 0.0764278517 H 1.0 -3.1576718277 1.7630527001 0.1232473813 O 8.0 0.9091562126 1.8205261004 -0.2410214063 H 1.0 1.4128180187 2.6214184123 -0.4037982182 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 223039 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 40 ORBITALS ARE OCCUPIED ( 13 CORE ORBITALS). 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 ...... END OF INITIAL ORBITAL SELECTION ...... CPU 0: STEP CPU TIME= 0.17 TOTAL CPU TIME= 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 92287 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 12473 INTEGRALS, T= 0.00 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 280 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 280 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 280 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1675 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 1675 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 2207 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 2684 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 4025 II,JST,KST,LST = 13 1 1 1 NREC = 1 INTLOC = 8786 II,JST,KST,LST = 14 1 1 1 NREC = 1 INTLOC =11640 II,JST,KST,LST = 15 1 1 1 NREC = 2 INTLOC = 5010 II,JST,KST,LST = 16 1 1 1 NREC = 2 INTLOC =10422 II,JST,KST,LST = 17 1 1 1 NREC = 3 INTLOC =13206 II,JST,KST,LST = 18 1 1 1 NREC = 4 INTLOC = 2256 II,JST,KST,LST = 19 1 1 1 NREC = 5 INTLOC = 7706 II,JST,KST,LST = 20 1 1 1 NREC = 8 INTLOC = 7588 II,JST,KST,LST = 21 1 1 1 NREC = 13 INTLOC = 9292 II,JST,KST,LST = 22 1 1 1 NREC = 13 INTLOC = 9292 II,JST,KST,LST = 23 1 1 1 NREC = 15 INTLOC = 2337 II,JST,KST,LST = 24 1 1 1 NREC = 23 INTLOC = 6889 II,JST,KST,LST = 25 1 1 1 NREC = 32 INTLOC = 4213 II,JST,KST,LST = 26 1 1 1 NREC = 32 INTLOC = 4213 II,JST,KST,LST = 27 1 1 1 NREC = 34 INTLOC =10403 II,JST,KST,LST = 28 1 1 1 NREC = 35 INTLOC = 6784 II,JST,KST,LST = 29 1 1 1 NREC = 36 INTLOC = 8885 II,JST,KST,LST = 30 1 1 1 NREC = 39 INTLOC = 2109 II,JST,KST,LST = 31 1 1 1 NREC = 49 INTLOC = 5357 II,JST,KST,LST = 32 1 1 1 NREC = 59 INTLOC = 6740 II,JST,KST,LST = 33 1 1 1 NREC = 77 INTLOC =13148 II,JST,KST,LST = 34 1 1 1 NREC = 77 INTLOC =13148 II,JST,KST,LST = 35 1 1 1 NREC = 87 INTLOC =10639 II,JST,KST,LST = 36 1 1 1 NREC = 102 INTLOC = 2374 II,JST,KST,LST = 37 1 1 1 NREC = 132 INTLOC =13194 II,JST,KST,LST = 38 1 1 1 NREC = 132 INTLOC =13194 II,JST,KST,LST = 39 1 1 1 NREC = 141 INTLOC = 778 II,JST,KST,LST = 40 1 1 1 NREC = 142 INTLOC = 4200 II,JST,KST,LST = 41 1 1 1 NREC = 149 INTLOC =11639 II,JST,KST,LST = 42 1 1 1 NREC = 151 INTLOC = 1688 II,JST,KST,LST = 43 1 1 1 NREC = 159 INTLOC = 241 II,JST,KST,LST = 44 1 1 1 NREC = 174 INTLOC =11319 II,JST,KST,LST = 45 1 1 1 NREC = 197 INTLOC = 5333 II,JST,KST,LST = 46 1 1 1 NREC = 240 INTLOC =12286 II,JST,KST,LST = 47 1 1 1 NREC = 240 INTLOC =12286 II,JST,KST,LST = 48 1 1 1 NREC = 247 INTLOC = 8804 II,JST,KST,LST = 49 1 1 1 NREC = 285 INTLOC =12707 II,JST,KST,LST = 50 1 1 1 NREC = 304 INTLOC = 4472 II,JST,KST,LST = 51 1 1 1 NREC = 312 INTLOC =12117 II,JST,KST,LST = 52 1 1 1 NREC = 323 INTLOC =14527 II,JST,KST,LST = 53 1 1 1 NREC = 326 INTLOC = 4454 II,JST,KST,LST = 54 1 1 1 NREC = 334 INTLOC =10970 II,JST,KST,LST = 55 1 1 1 NREC = 339 INTLOC =13622 II,JST,KST,LST = 56 1 1 1 NREC = 347 INTLOC =12832 II,JST,KST,LST = 57 1 1 1 NREC = 352 INTLOC = 6881 II,JST,KST,LST = 58 1 1 1 NREC = 385 INTLOC = 2184 II,JST,KST,LST = 59 1 1 1 NREC = 448 INTLOC = 3006 II,JST,KST,LST = 60 1 1 1 NREC = 502 INTLOC = 9501 II,JST,KST,LST = 61 1 1 1 NREC = 522 INTLOC =10995 SCHWARZ INEQUALITY TEST SKIPPED 772441 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 47641195 3179 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.69 TOTAL CPU TIME= 1.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 31.0 SECONDS, CPU UTILIZATION IS 6.13% -------------------------- R-B3LYP SCF CALCULATION -------------------------- NUCLEAR ENERGY = 562.2129073417 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) MEMORY REQUIRED FOR RHF ITERS= 914340 WORDS. DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.657E-08 GRID CHANGE THRESHOLD =.300E-03 FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1171670000 OF TYPE -P- ON ATOM NUMBER 15 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 21917.1000000000 OF TYPE -S- ON ATOM NUMBER 15 HAS RADIAL NORMALIZATION= 1.000000 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -796.1951175740 -796.1951175740 0.310945586 0.443664910 2 1 0 -797.5148740089 -1.3197564349 0.224606665 0.159399022 3 2 0 -797.6680993125 -0.1532253037 0.122788218 0.095289084 4 3 0 -797.7381327423 -0.0700334297 0.016224861 0.011069722 5 4 0 -797.7404084113 -0.0022756691 0.009813855 0.003233227 6 5 0 -797.7408187008 -0.0004102894 0.002506154 0.000768584 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. * * * INITIATING DIIS PROCEDURE * * * 7 6 0 -800.5038743421 -2.7630556413 0.198575906 0.139960598 8 7 0 -800.5443792008 -0.0405048587 0.076833977 0.030589918 9 8 0 -800.5348771942 0.0095020066 0.064609515 0.051482309 10 9 0 -800.5528911367 -0.0180139425 0.015649609 0.008795682 11 10 0 -800.5538662817 -0.0009751450 0.003707377 0.001751826 12 11 0 -800.5539075203 -0.0000412386 0.001047750 0.000424313 13 12 0 -800.5539102474 -0.0000027271 0.000329894 0.000097928 14 13 0 -800.5539105741 -0.0000003266 0.000102060 0.000033094 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 15 14 0 -800.5645315823 -0.0106210082 0.004862595 0.001308396 16 15 0 -800.5645742015 -0.0000426192 0.001779890 0.000316241 17 16 0 -800.5645736848 0.0000005166 0.000801579 0.000356250 18 17 0 -800.5645768729 -0.0000031881 0.000165243 0.000055434 19 18 0 -800.5645769286 -0.0000000557 0.000052685 0.000028235 20 19 0 -800.5645769408 -0.0000000121 0.000023662 0.000008832 21 20 0 -800.5645769416 -0.0000000009 0.000010171 0.000008144 22 21 0 -800.5645769421 -0.0000000004 0.000002244 0.000001239 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 37.6 SECONDS ( 1.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.5 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.5645769421 AFTER 22 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2678680156 TOTAL ELECTRON NUMBER = 79.9999753211 ------------ EIGENVECTORS ------------ 1 2 3 4 5 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0.337937 1.011982 1.013004 50 C 7 ZZ 0.394203 0.936421 0.949986 51 C 7 XY 0.039565 -0.148048 0.000727 52 C 7 XZ -0.035047 0.099251 -0.077107 53 C 7 YZ 0.005283 -0.032755 -0.051875 54 C 8 S -0.155160 -0.161394 0.150028 55 C 8 S 0.830462 0.831858 -0.874930 56 C 8 X -0.049652 -0.016630 0.053510 57 C 8 Y -0.017712 0.015009 0.038896 58 C 8 Z -0.042156 -0.011653 0.030264 59 C 8 S -0.025274 1.246491 -0.475876 60 C 8 X -0.673870 -0.042005 0.081360 61 C 8 Y -0.118782 -0.971826 1.224956 62 C 8 Z -0.380247 -0.133323 0.323831 63 C 8 XX -0.667760 -0.620775 0.673876 64 C 8 YY -0.626411 -0.771750 0.790585 65 C 8 ZZ -0.576217 -0.599416 0.549326 66 C 8 XY 0.038941 0.006263 0.026559 67 C 8 XZ -0.101779 -0.064489 0.099340 68 C 8 YZ -0.001097 -0.076285 0.117697 69 H 9 S -0.008119 -0.034568 0.012852 70 H 9 S 0.028407 0.217705 0.296168 71 H 10 S 0.008169 -0.022694 0.071955 72 H 10 S 0.139519 0.268522 0.353785 73 C 11 S 0.136680 -0.345580 -0.155809 74 C 11 S -0.643157 1.767337 0.795155 75 C 11 X -0.020683 -0.058672 -0.040093 76 C 11 Y 0.020527 0.057230 0.029965 77 C 11 Z 0.002861 -0.015890 -0.037156 78 C 11 S -0.675425 2.638215 1.526954 79 C 11 X 0.125112 0.225747 0.262304 80 C 11 Y -0.256911 -0.136160 -0.169207 81 C 11 Z 0.044054 0.002480 0.213187 82 C 11 XX 0.445512 -1.319637 -0.635871 83 C 11 YY 0.484715 -1.365394 -0.617752 84 C 11 ZZ 0.527751 -1.258685 -0.567833 85 C 11 XY -0.000533 0.105089 0.076124 86 C 11 XZ 0.010939 -0.053377 0.003917 87 C 11 YZ 0.002889 0.039487 0.045292 88 O 12 S -0.081600 0.005918 0.067639 89 O 12 S -0.151733 -0.009035 0.165780 90 O 12 X -0.034210 -0.054147 0.018735 91 O 12 Y -0.010414 -0.026062 0.008356 92 O 12 Z -0.015227 -0.025155 0.024607 93 O 12 S 1.393450 -0.056845 -1.083032 94 O 12 X -0.390272 -0.080811 0.426005 95 O 12 Y -0.066892 0.176288 -0.122552 96 O 12 Z -0.254925 -0.049065 0.190796 97 O 12 XX -0.131512 0.110204 0.061574 98 O 12 YY -0.287752 0.021435 0.238667 99 O 12 ZZ -0.242043 0.017016 0.226881 100 O 12 XY 0.032816 -0.045971 0.023963 101 O 12 XZ 0.123630 0.086480 -0.156152 102 O 12 YZ 0.029133 -0.011222 0.004814 103 H 13 S -0.043597 0.039229 -0.006185 104 H 13 S 0.415803 -0.433040 -0.183679 105 H 14 S -0.055194 0.008873 -0.000214 106 H 14 S 0.258394 -0.438447 -0.070988 107 S 15 S -0.033270 -0.016678 -0.009594 108 S 15 S 0.154046 0.074090 0.047956 109 S 15 X 0.006403 -0.002502 -0.001150 110 S 15 Y -0.012726 -0.001771 -0.000514 111 S 15 Z 0.005798 0.001620 0.001710 112 S 15 S -1.313641 -0.662892 -0.379779 113 S 15 X 0.046607 -0.060216 -0.027265 114 S 15 Y 0.002492 -0.002582 -0.006866 115 S 15 Z -0.008816 0.016428 0.005304 116 S 15 S -0.278765 -0.294079 -0.258104 117 S 15 X 0.132590 -0.094930 -0.123084 118 S 15 Y -0.184989 -0.100668 -0.056456 119 S 15 Z 0.096508 0.094467 0.045165 120 S 15 XX 0.561401 0.291526 0.162879 121 S 15 YY 0.597862 0.268393 0.168620 122 S 15 ZZ 0.556609 0.265699 0.175870 123 S 15 XY -0.041842 0.007771 0.002826 124 S 15 XZ 0.029883 -0.011061 -0.010366 125 S 15 YZ -0.025655 -0.005599 -0.008670 126 C 16 S 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0.006605 -0.012019 0.002419 152 O 20 S -0.772834 0.480523 -1.189398 153 O 20 X 0.092131 0.235590 -0.363414 154 O 20 Y 0.076435 -0.028034 0.298054 155 O 20 Z 0.031659 0.103951 -0.134386 156 O 20 XX 0.265690 0.017517 0.137574 157 O 20 YY 0.263406 -0.040521 0.132728 158 O 20 ZZ 0.198255 -0.098462 0.276837 159 O 20 XY -0.081886 -0.118214 0.113564 160 O 20 XZ 0.037256 0.043686 -0.077365 161 O 20 YZ -0.025877 -0.038317 0.042389 162 H 21 S -0.019128 -0.035409 0.017882 163 H 21 S 0.065591 0.008770 -0.023104 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 39.02 TOTAL CPU TIME= 40.9 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 74.0 SECONDS, CPU UTILIZATION IS 55.29% --------------------------------------------------------------------- PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -2200.0600655572 TWO ELECTRON ENERGY = 837.2825812734 NUCLEAR REPULSION ENERGY = 562.2129073417 ------------------ TOTAL ENERGY = -800.5645769421 ELECTRON-ELECTRON POTENTIAL ENERGY = 837.2825812734 NUCLEUS-ELECTRON POTENTIAL ENERGY = -2996.0590108212 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 562.2129073417 ------------------ TOTAL POTENTIAL ENERGY = -1596.5635222061 TOTAL KINETIC ENERGY = 795.9989452640 VIRIAL RATIO (V/T) = 2.0057357258 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000000 -0.000000 -0.000000 2.000107 0.000014 2 -0.000000 -0.000000 -0.000015 -0.000074 0.000004 3 0.000000 0.000000 -0.000000 -0.000077 -0.000000 4 0.000000 -0.000000 0.000000 -0.000070 -0.000001 5 0.000000 0.000007 -0.000001 0.000137 0.000931 6 0.000000 0.000000 0.000000 0.000002 0.000004 7 -0.000001 0.000004 -0.000000 -0.000010 0.000085 8 -0.000000 -0.000409 -0.001053 -0.000015 2.000012 9 -0.000000 0.000000 -0.000000 -0.000000 0.000001 10 -0.000000 0.000000 0.000000 0.000000 -0.000001 11 0.000006 -0.000000 -0.000000 0.000000 0.000004 12 -0.000000 -0.000006 2.001070 0.000000 -0.000890 13 -0.000001 -0.000058 0.000000 -0.000000 0.000002 14 -0.000001 0.000000 0.000000 0.000000 -0.000000 15 1.999997 -0.000000 -0.000000 -0.000000 0.000000 16 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 17 -0.000001 -0.000000 -0.000000 0.000000 -0.000000 18 -0.000001 0.000000 0.000000 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1.997917 0.000003 17 -0.000000 -0.000000 -0.000002 0.000477 0.000050 18 -0.000000 -0.000000 0.000000 0.000430 0.000040 19 -0.000000 -0.000000 -0.000002 0.000485 0.000043 20 0.000007 -0.000001 0.000001 -0.000000 -0.000000 21 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000000 -0.000000 0.000000 0.304619 1.130331 2 0.000000 -0.000000 -0.000000 0.014936 0.048251 3 -0.000000 -0.000000 -0.000000 0.013205 0.060245 4 -0.000000 -0.000000 0.000000 0.013035 0.056946 5 -0.000001 -0.000000 -0.000000 0.098231 0.167352 6 -0.000000 -0.000000 0.000000 0.002365 0.003420 7 0.000144 0.000001 0.000006 0.010113 0.013519 8 0.000000 0.000000 0.000000 0.336335 0.049586 9 0.000006 0.000001 0.000001 0.000203 0.000271 10 0.000006 0.000001 0.000000 0.000352 0.000711 11 -0.000840 -0.000234 -0.000096 -0.000901 0.000182 12 -0.000000 -0.000000 -0.000000 0.562724 0.053655 13 0.000029 0.000033 0.000023 0.001839 0.000842 14 0.000008 0.000014 0.000013 0.000099 0.000001 15 2.000719 2.000437 2.000059 -0.000072 0.000001 16 -0.000139 -0.000301 -0.000021 -0.000001 -0.000000 17 0.000011 0.000026 0.000009 0.000000 -0.000000 18 0.000045 0.000000 0.000000 -0.000000 -0.000000 19 0.000013 0.000022 0.000007 0.000001 -0.000000 20 -0.000000 -0.000000 -0.000000 0.606870 0.388240 21 -0.000000 -0.000000 -0.000000 0.036047 0.026446 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.065216 0.207215 0.121539 0.249109 0.939688 2 0.001472 0.021667 0.006920 0.000342 0.000429 3 0.004653 0.021651 0.004875 0.008230 0.247644 4 0.004040 0.009390 0.014708 0.078953 0.150253 5 0.008044 0.602295 0.239793 0.225789 0.096734 6 -0.000075 0.042393 0.025409 0.023187 0.021339 7 0.001059 0.560295 0.113871 0.325641 0.076961 8 0.211410 0.138580 0.098665 0.112879 0.011534 9 0.000341 0.026659 0.007508 0.046257 0.001138 10 -0.000294 0.028984 0.006306 0.044208 0.000509 11 0.002286 0.216900 0.486542 0.071272 0.130079 12 0.932818 0.023677 0.023906 0.030819 0.005638 13 0.001693 0.007984 0.028050 0.000184 0.011518 14 -0.000101 0.011908 0.030603 0.000274 0.015881 15 0.000045 0.034126 0.531177 0.304486 0.052674 16 0.000006 0.004438 0.213332 0.370686 0.185500 17 0.000000 0.000186 0.012058 0.026695 0.016154 18 0.000000 0.000083 0.009531 0.026559 0.019219 19 0.000000 0.000234 0.012108 0.026613 0.015962 20 0.712410 0.033257 0.011081 0.022553 0.001124 21 0.054976 0.008079 0.002016 0.005266 0.000022 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.691607 0.704470 0.378176 0.151159 0.402894 2 0.180647 0.109152 0.046510 0.005944 0.004799 3 0.026528 0.052561 0.039940 0.001728 0.004545 4 0.001013 0.091205 0.031287 0.022580 0.038968 5 0.272145 0.067294 0.099763 0.228179 0.347897 6 0.027713 0.000223 0.005426 0.087539 0.091662 7 0.069489 0.014531 0.307156 0.205090 0.020281 8 0.202350 0.256153 0.010416 0.063350 0.127247 9 0.009972 0.002150 0.056187 0.021162 0.004290 10 0.000081 0.002573 0.068902 0.063388 0.001786 11 0.086827 0.004928 0.292163 0.238131 0.129867 12 0.053835 0.058627 0.000523 0.076587 0.026981 13 0.016666 0.000907 0.037783 0.036798 0.076358 14 0.008069 0.000031 0.046363 0.063816 0.013630 15 0.021132 0.002093 0.117974 0.326902 0.225675 16 0.086875 0.004573 0.313780 0.183718 0.113837 17 0.007868 0.000543 0.039965 0.036821 0.022940 18 0.009484 0.000695 0.053942 0.032899 0.019268 19 0.007682 0.000560 0.039688 0.036472 0.025268 20 0.175390 0.504258 0.013014 0.107553 0.246632 21 0.044629 0.122475 0.001043 0.010188 0.055175 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.177560 0.025005 0.045216 0.011087 0.028473 2 0.056854 0.004979 0.007441 0.001715 0.003015 3 0.044669 0.007687 0.002315 0.001746 0.008026 4 0.003648 0.000219 0.014308 0.001154 0.007311 5 0.404831 0.081676 0.333795 0.038940 0.327383 6 0.123520 0.000044 0.000974 0.018559 0.175267 7 0.173501 0.152073 0.349132 0.525796 0.103641 8 0.329319 0.260250 0.367109 0.166700 0.134128 9 0.044033 0.034815 0.026623 0.270323 0.001962 10 0.037000 0.008334 0.064956 0.081878 0.046262 11 0.039515 0.124833 0.044562 0.170666 0.228489 12 0.198216 0.649838 0.432803 0.199621 0.333489 13 0.016148 0.019653 0.000034 0.010606 0.095865 14 0.001410 0.051397 0.009422 0.038066 0.088266 15 0.022055 0.105460 0.037879 0.019979 0.024379 16 0.009657 0.054662 0.027177 0.005132 0.010549 17 0.001622 0.014336 0.003584 0.000655 0.002648 18 0.001365 0.007337 0.003522 0.000084 0.000316 19 0.002853 0.008221 0.005559 0.002442 0.004976 20 0.259465 0.369231 0.219130 0.408623 0.360739 21 0.052758 0.019952 0.004459 0.026226 0.014816 31 32 33 34 35 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.016863 0.017591 0.000895 0.000500 0.002994 2 0.002852 0.001996 0.000023 0.000077 0.000079 3 0.001410 0.001708 0.000183 0.000227 0.000153 4 0.004099 0.003999 0.000933 0.003665 0.000784 5 0.132002 0.026632 0.025029 0.046723 0.039322 6 0.017531 0.025447 0.022620 0.012866 0.014396 7 0.293550 0.339989 0.159822 0.162917 0.173231 8 0.264562 0.037381 0.009484 0.021668 0.048201 9 0.001726 0.009723 0.035759 0.011378 0.137561 10 0.000843 0.090692 0.115153 0.071686 0.047204 11 0.293799 0.358079 0.148719 0.232585 0.363655 12 0.459027 0.086497 0.009728 0.080590 0.098989 13 0.075468 0.001097 0.012928 0.005112 0.181674 14 0.009774 0.050500 0.092528 0.128456 0.055527 15 0.071055 0.197310 0.175335 0.115156 0.011778 16 0.070234 0.438489 0.689604 0.625776 0.227423 17 0.007016 0.077297 0.095419 0.310004 0.018170 18 0.017513 0.145322 0.031603 0.105913 0.035536 19 0.000172 0.028807 0.343078 0.007976 0.113927 20 0.256021 0.058833 0.028257 0.051415 0.407055 21 0.004483 0.002611 0.002900 0.005311 0.022341 36 37 38 39 40 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.001382 0.013814 0.009307 0.000890 -0.000075 2 0.000956 0.002727 0.039896 0.000111 0.000172 3 0.000012 0.001823 0.000895 -0.000001 0.000008 4 0.000531 0.000915 0.000292 0.000358 0.000019 5 0.022234 0.093649 0.100689 0.003891 0.000701 6 0.002939 -0.000045 0.007485 0.000423 0.000298 7 0.022362 0.147525 0.019963 0.006352 0.000589 8 0.051610 0.003803 0.067075 0.000336 0.001219 9 0.012858 0.007322 0.011489 0.006288 0.004072 10 0.005480 0.000042 0.001431 0.003506 0.003661 11 0.141232 0.315333 0.007551 0.289697 0.031052 12 0.574613 0.026532 1.413568 0.005137 0.000754 13 0.032043 0.004629 0.000881 0.034856 0.037938 14 0.031166 0.000620 0.000204 0.031072 0.041393 15 0.005128 0.517287 0.010500 1.218981 1.724368 16 0.058089 0.606657 0.004479 0.253912 0.039050 17 0.009682 0.000496 0.000049 0.054037 0.053387 18 0.008188 0.235643 0.000044 0.018226 0.000003 19 0.024323 0.001221 0.001978 0.044774 0.056087 20 0.990466 0.016627 0.296678 0.023313 0.003526 21 0.004707 0.003380 0.005547 0.003841 0.001777 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.99147 1.97583 2 N 1 S 0.78971 0.51548 3 N 1 X 0.87806 0.81038 4 N 1 Y 0.87643 0.81037 5 N 1 Z 0.87483 0.80648 6 N 1 S 0.81012 0.33905 7 N 1 X 0.46680 0.48461 8 N 1 Y 0.47329 0.49659 9 N 1 Z 0.48754 0.50563 10 N 1 XX 0.00611 0.16530 11 N 1 YY 0.00198 0.16157 12 N 1 ZZ 0.01657 0.17717 13 N 1 XY 0.00829 0.01369 14 N 1 XZ 0.00911 0.01642 15 N 1 YZ 0.00857 0.01557 16 H 2 S 0.47127 0.42983 17 H 2 S 0.09260 0.22995 18 H 3 S 0.48386 0.43852 19 H 3 S 0.07275 0.20965 20 H 4 S 0.48195 0.43593 21 H 4 S 0.07258 0.21480 22 C 5 S 1.99249 1.97552 23 C 5 S 0.68629 0.35923 24 C 5 X 0.68717 0.61866 25 C 5 Y 0.65994 0.59234 26 C 5 Z 0.76266 0.68324 27 C 5 S 0.57297 0.28635 28 C 5 X 0.19179 0.31678 29 C 5 Y 0.19448 0.33261 30 C 5 Z 0.34409 0.42332 31 C 5 XX -0.00256 0.14783 32 C 5 YY -0.00125 0.15067 33 C 5 ZZ 0.00979 0.16305 34 C 5 XY 0.01617 0.03082 35 C 5 XZ 0.00721 0.01336 36 C 5 YZ 0.00666 0.01273 37 H 6 S 0.52085 0.48920 38 H 6 S 0.23256 0.31120 39 C 7 S 1.99219 1.97739 40 C 7 S 0.68034 0.36067 41 C 7 X 0.66694 0.60610 42 C 7 Y 0.72813 0.65567 43 C 7 Z 0.72690 0.65213 44 C 7 S 0.61815 0.30863 45 C 7 X 0.22764 0.34713 46 C 7 Y 0.35003 0.43496 47 C 7 Z 0.33072 0.44959 48 C 7 XX -0.00416 0.14877 49 C 7 YY 0.00537 0.15658 50 C 7 ZZ 0.00816 0.15923 51 C 7 XY 0.00687 0.01315 52 C 7 XZ 0.00597 0.01158 53 C 7 YZ 0.00469 0.00814 54 C 8 S 1.99197 1.97253 55 C 8 S 0.73546 0.36742 56 C 8 X 0.63427 0.55152 57 C 8 Y 0.67975 0.59132 58 C 8 Z 0.55551 0.48956 59 C 8 S 0.30998 0.26757 60 C 8 X 0.06986 0.27471 61 C 8 Y 0.12952 0.29106 62 C 8 Z 0.21423 0.33150 63 C 8 XX 0.00597 0.17315 64 C 8 YY 0.00408 0.17235 65 C 8 ZZ -0.01573 0.13095 66 C 8 XY 0.03310 0.06949 67 C 8 XZ 0.01773 0.03665 68 C 8 YZ 0.01619 0.03423 69 H 9 S 0.52418 0.48852 70 H 9 S 0.26842 0.33398 71 H 10 S 0.52433 0.49005 72 H 10 S 0.27187 0.33503 73 C 11 S 1.99209 1.97782 74 C 11 S 0.67850 0.36793 75 C 11 X 0.64770 0.60075 76 C 11 Y 0.72720 0.66422 77 C 11 Z 0.72246 0.65135 78 C 11 S 0.66816 0.32744 79 C 11 X 0.29412 0.39776 80 C 11 Y 0.32372 0.43463 81 C 11 Z 0.35830 0.47360 82 C 11 XX -0.00047 0.15014 83 C 11 YY 0.00365 0.15819 84 C 11 ZZ 0.00997 0.16412 85 C 11 XY 0.00944 0.01783 86 C 11 XZ 0.00589 0.01171 87 C 11 YZ 0.00438 0.00775 88 O 12 S 1.99262 1.97659 89 O 12 S 0.91739 0.73268 90 O 12 X 0.89743 0.83348 91 O 12 Y 1.08618 1.04091 92 O 12 Z 0.84624 0.79590 93 O 12 S 1.05964 0.48220 94 O 12 X 0.46475 0.55184 95 O 12 Y 0.65149 0.69232 96 O 12 Z 0.50874 0.57258 97 O 12 XX -0.00183 0.18425 98 O 12 YY -0.01233 0.17280 99 O 12 ZZ -0.00658 0.17806 100 O 12 XY 0.00506 0.00925 101 O 12 XZ 0.00826 0.01471 102 O 12 YZ 0.00229 0.00373 103 H 13 S 0.52185 0.48493 104 H 13 S 0.22842 0.31902 105 H 14 S 0.52831 0.49453 106 H 14 S 0.29267 0.34688 107 S 15 S 1.99862 1.99836 108 S 15 S 1.98814 1.97778 109 S 15 X 1.98688 1.95644 110 S 15 Y 1.98971 1.96631 111 S 15 Z 1.99115 1.97165 112 S 15 S 1.40077 0.59378 113 S 15 X 0.80687 0.71473 114 S 15 Y 1.04511 0.96457 115 S 15 Z 1.17043 1.10182 116 S 15 S 0.48757 0.41860 117 S 15 X 0.11022 0.28553 118 S 15 Y 0.34667 0.51203 119 S 15 Z 0.51845 0.63510 120 S 15 XX 0.01453 0.24911 121 S 15 YY -0.00580 0.24122 122 S 15 ZZ -0.01983 0.23409 123 S 15 XY 0.02096 0.02259 124 S 15 XZ 0.01570 0.01713 125 S 15 YZ 0.00909 0.00943 126 C 16 S 1.99183 1.97939 127 C 16 S 0.67925 0.36972 128 C 16 X 0.71076 0.64628 129 C 16 Y 0.67473 0.61548 130 C 16 Z 0.72943 0.65791 131 C 16 S 0.69969 0.34756 132 C 16 X 0.36968 0.47630 133 C 16 Y 0.33315 0.45963 134 C 16 Z 0.37177 0.48926 135 C 16 XX 0.00676 0.15813 136 C 16 YY 0.00440 0.15537 137 C 16 ZZ 0.00855 0.16127 138 C 16 XY 0.00620 0.01186 139 C 16 XZ 0.00406 0.00711 140 C 16 YZ 0.00482 0.00902 141 H 17 S 0.52380 0.48823 142 H 17 S 0.28840 0.34580 143 H 18 S 0.51680 0.47473 144 H 18 S 0.26601 0.32916 145 H 19 S 0.52385 0.48630 146 H 19 S 0.28770 0.34592 147 O 20 S 1.99232 1.97579 148 O 20 S 0.91022 0.72997 149 O 20 X 0.98455 0.93530 150 O 20 Y 0.83336 0.76665 151 O 20 Z 1.09219 1.05665 152 O 20 S 0.97433 0.44891 153 O 20 X 0.58237 0.63742 154 O 20 Y 0.45408 0.51711 155 O 20 Z 0.71931 0.74140 156 O 20 XX 0.00015 0.16868 157 O 20 YY 0.02270 0.19590 158 O 20 ZZ -0.01225 0.16374 159 O 20 XY 0.01404 0.02179 160 O 20 XZ 0.00364 0.00451 161 O 20 YZ 0.00115 0.00281 162 H 21 S 0.45761 0.41346 163 H 21 S 0.08376 0.19230 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 6.8149558 2 0.2534599 0.3045836 3 0.3045189 -0.0069508 0.2845737 4 0.3011068 -0.0085394 -0.0065486 0.2846476 5 0.1715341 -0.0401669 -0.0201307 -0.0352350 5.3523189 6 -0.0419902 0.0032825 -0.0035402 0.0028602 0.3741005 7 -0.0454112 0.0037434 0.0019768 0.0043966 0.3086549 8 -0.0386372 0.0005894 0.0021801 0.0024483 0.2894174 9 -0.0022813 -0.0001066 -0.0000811 0.0034732 -0.0405443 10 -0.0036885 0.0002655 0.0001245 0.0056377 -0.0414649 11 0.0042295 -0.0000677 -0.0001274 -0.0000651 -0.0416285 12 -0.0199357 0.0528717 0.0006055 0.0002908 -0.0774147 13 -0.0001240 0.0000051 -0.0000031 0.0000458 -0.0109850 14 0.0001529 -0.0000069 0.0000167 0.0000491 -0.0008735 15 -0.0001141 0.0000009 0.0000027 -0.0000095 0.0050291 16 0.0000002 -0.0000000 -0.0000000 0.0000000 -0.0001054 17 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000084 18 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000006 19 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000035 20 0.0011885 0.0009723 -0.0000094 -0.0000279 -0.0696238 21 -0.0000722 -0.0000601 0.0000020 0.0000022 0.0050173 6 7 8 9 10 6 0.4740948 7 -0.0319729 5.1665246 8 -0.0295548 -0.0412905 4.4340678 9 -0.0061996 0.3721353 0.0044319 0.5189952 10 0.0051984 0.3698537 -0.0066424 -0.0326225 0.5237529 11 -0.0006094 0.3486114 -0.0027970 -0.0267849 -0.0297453 12 0.0011508 -0.0008061 0.5026874 -0.0000656 0.0007819 13 -0.0007596 -0.0281310 0.0056561 0.0049354 -0.0053051 14 0.0053409 -0.0424668 -0.0035231 -0.0061849 0.0056275 15 -0.0000318 -0.0421232 -0.0002698 0.0036874 0.0043988 16 -0.0000033 0.0022775 -0.0000030 -0.0000016 -0.0000006 17 0.0000000 0.0000406 -0.0000034 -0.0000254 0.0000157 18 0.0000000 -0.0000519 0.0000000 -0.0000000 -0.0000000 19 0.0000002 0.0000603 0.0000081 0.0000172 -0.0000261 20 0.0023514 0.0020844 0.2645476 -0.0001998 0.0000878 21 -0.0003093 -0.0001643 -0.0014178 0.0000162 -0.0000488 11 12 13 14 15 11 5.2779605 12 -0.0000175 8.0284011 13 0.3697450 0.0000511 0.4936433 14 0.3614857 -0.0000177 -0.0392337 0.5847449 15 0.2471055 -0.0000037 -0.0429009 -0.0494077 15.6208705 16 -0.0196364 -0.0000000 -0.0017735 -0.0022398 0.2529229 17 -0.0064288 -0.0000000 -0.0015590 0.0079616 -0.0483619 18 0.0025249 -0.0000000 -0.0000054 -0.0000212 -0.0278608 19 -0.0049460 0.0000000 0.0073571 -0.0017496 -0.0488705 20 -0.0358963 -0.0710717 -0.0030271 0.0015240 0.0012776 21 0.0021950 0.0018496 0.0026373 -0.0001936 -0.0000944 16 17 18 19 20 16 5.2475151 17 0.3703037 0.5479652 18 0.3765674 -0.0213699 0.4744798 19 0.3692696 -0.0363510 -0.0214561 0.5483035 20 -0.0000026 0.0000038 0.0000000 -0.0000757 8.2507545 21 -0.0000013 -0.0000007 -0.0000000 0.0000142 0.2273081 21 21 0.3046872 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 7.698892 -0.698892 7.294144 -0.294144 2 H 0.563876 0.436124 0.659781 0.340219 3 H 0.556610 0.443390 0.648179 0.351821 4 H 0.554533 0.445467 0.650729 0.349271 5 C 6.127905 -0.127905 6.106517 -0.106517 6 H 0.753409 0.246591 0.800402 0.199598 7 C 6.347942 -0.347942 6.289719 -0.289719 8 C 5.381895 0.618105 5.754012 0.245988 9 H 0.792594 0.207406 0.822497 0.177503 10 H 0.796200 0.203800 0.825080 0.174920 11 C 6.445107 -0.445107 6.405237 -0.405237 12 O 8.419357 -0.419357 8.241269 -0.241269 13 H 0.750268 0.249732 0.803947 0.196053 14 H 0.820985 0.179015 0.841416 0.158584 15 S 15.875247 0.124753 15.870245 0.129755 16 C 6.595089 -0.595089 6.544297 -0.544297 17 H 0.812199 0.187801 0.834033 0.165967 18 H 0.782807 0.217193 0.803890 0.196110 19 H 0.811552 0.188448 0.832222 0.167778 20 O 8.572166 -0.572166 8.366627 -0.366627 21 H 0.541367 0.458633 0.605758 0.394242 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.010 0.722 1 3 1.010 0.786 1 4 1.010 0.773 1 5 1.449 0.844 2 12 2.094 0.099 5 6 1.090 0.897 5 7 1.525 0.973 5 8 1.522 0.940 7 9 1.090 0.909 7 10 1.090 0.908 7 11 1.525 1.006 8 12 1.258 1.843 8 20 1.430 1.051 11 13 1.090 0.869 11 14 1.090 0.917 11 15 1.810 0.991 12 20 2.330 0.065 15 16 1.780 0.987 16 17 1.090 0.932 16 18 1.090 0.929 16 19 1.090 0.932 20 21 0.960 0.726 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 N 3.112 3.112 0.000 2 H 0.818 0.818 -0.000 3 H 0.780 0.780 -0.000 4 H 0.783 0.783 0.000 5 C 3.648 3.648 0.000 6 H 0.905 0.905 0.000 7 C 3.809 3.809 0.000 8 C 3.846 3.846 -0.000 9 H 0.915 0.915 0.000 10 H 0.917 0.917 -0.000 11 C 3.811 3.811 0.000 12 O 2.064 2.064 0.000 13 H 0.897 0.897 -0.000 14 H 0.914 0.914 0.000 15 S 1.997 1.997 -0.000 16 C 3.808 3.808 0.000 17 H 0.915 0.915 0.000 18 H 0.919 0.919 0.000 19 H 0.915 0.915 0.000 20 O 1.902 1.902 0.000 21 H 0.770 0.770 -0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 -0.000000 -0.000000 1.00 (A.U.) DX DY DZ /D/ (DEBYE) 8.531207 -3.785593 -3.264470 9.887819 ...... END OF PROPERTY EVALUATION ...... CPU 0: STEP CPU TIME= 0.08 TOTAL CPU TIME= 41.0 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 74.0 SECONDS, CPU UTILIZATION IS 55.40% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 41.1 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 74.0 SECONDS, CPU UTILIZATION IS 55.48% ---------------------- GRADIENT OF THE ENERGY ---------------------- MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.46 TOTAL CPU TIME= 48.5 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 82.0 SECONDS, CPU UTILIZATION IS 59.16% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 266400 WORDS. USING 1241920 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS. THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 623960/ 331134 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 684679 ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.58 TOTAL CPU TIME= 51.1 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 84.0 SECONDS, CPU UTILIZATION IS 60.83% NSERCH= 0 ENERGY= -800.5645769 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 -0.0030206 -0.0123767 0.0017401 2 H 1.0 -0.0194641 -0.0131924 -0.0142744 3 H 1.0 -0.0098436 0.0250906 0.0009428 4 H 1.0 -0.0067248 0.0256924 -0.0007169 5 C 6.0 0.0490876 -0.0426068 0.0086167 6 H 1.0 -0.0010995 -0.0009863 0.0034482 7 C 6.0 0.0099495 -0.0009177 0.0044929 8 C 6.0 -0.0579615 -0.0688733 -0.0350988 9 H 1.0 0.0009446 0.0059209 -0.0002245 10 H 1.0 -0.0004026 0.0023758 -0.0061813 11 C 6.0 0.0108505 0.0001601 -0.0046411 12 O 8.0 0.0548320 0.0196676 0.0382929 13 H 1.0 0.0117782 0.0073917 0.0028847 14 H 1.0 -0.0009267 -0.0024633 0.0055127 15 S 16.0 0.0009692 0.0256359 -0.0143814 16 C 6.0 -0.0001626 -0.0130364 0.0078651 17 H 1.0 0.0037311 -0.0021804 0.0035263 18 H 1.0 0.0005516 0.0020611 -0.0013559 19 H 1.0 0.0028550 -0.0048604 -0.0005226 20 O 8.0 -0.0306497 0.0616015 0.0076580 21 H 1.0 -0.0152937 -0.0141038 -0.0075834 MAXIMUM GRADIENT = 0.0688733 RMS GRADIENT = 0.0210407 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 5.003380 TRIM/QA LAMBDA FOR NON-TS MODES = -0.15904834 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.5029310205 -1.5640008896 -0.1517534179 H 1.0 3.2392253571 -1.0950559569 0.3847063695 H 1.0 2.9110060329 -1.9581459406 -1.0049780346 H 1.0 2.0837289694 -2.2973228618 0.4378514158 C 6.0 1.4411087053 -0.6080456209 -0.5114689821 H 1.0 1.3896346715 -0.6063310132 -1.6004412067 C 6.0 0.1145607642 -1.0652892972 0.0729887418 C 6.0 1.8485712132 0.7753713019 0.0241896530 H 1.0 -0.1480538496 -2.0564978293 -0.3055343905 H 1.0 0.2028890434 -1.1121393891 1.1643217999 C 6.0 -0.9549517234 -0.0531003021 -0.3223562132 O 8.0 2.8634495456 0.9156310356 0.6436687323 H 1.0 -0.6706245052 0.9278602476 0.0491007130 H 1.0 -1.0059807033 -0.0010549082 -1.4164994590 S 16.0 -2.5538169939 -0.5487975017 0.3743141575 C 6.0 -3.5322111718 0.8219530630 -0.2619352133 H 1.0 -3.5169757720 0.8252358427 -1.3513682729 H 1.0 -4.5630077577 0.6750972326 0.0777598408 H 1.0 -3.1639947696 1.7709292542 0.1251665142 O 8.0 0.9427278386 1.7753958524 -0.2906319713 H 1.0 1.4299167674 2.6325598001 -0.3718070407 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0246110 * 1.0246306 * 1.0301094 * 1.4733338 * 2 H 1.0246110 * 0.0000000 1.6684948 * 1.6683651 * 2.0672525 * 3 H 1.0246306 * 1.6684948 * 0.0000000 1.6974054 * 2.0559475 * 4 H 1.0301094 * 1.6683651 * 1.6974054 * 0.0000000 2.0415258 * 5 C 1.4733338 * 2.0672525 * 2.0559475 * 2.0415258 * 0.0000000 6 H 2.0628273 * 2.7569274 * 2.1205072 * 2.7378563 * 1.0901894 * 7 C 2.4502112 * 3.1403157 3.1271891 2.3513092 * 1.5199974 * 8 C 2.4355297 * 2.3584718 * 3.1080654 3.1093190 1.5384402 * 9 H 2.7007263 * 3.5881002 3.1395449 2.3646297 * 2.1600603 * 10 H 2.6882012 * 3.1348732 3.5714824 2.3387984 * 2.1437288 * 11 C 3.7774170 4.3791244 4.3635766 3.8533143 2.4667455 * 12 O 2.6289246 * 2.0618271 * 3.3134411 3.3126119 2.3830626 * 13 H 4.0399467 4.4149459 4.7189184 4.2590370 2.6707045 * 14 H 4.0441123 4.7395100 4.3979928 4.2729111 2.6787617 * 15 S 5.1844079 5.8187495 5.8097333 4.9566330 4.0923775 16 C 6.4905976 7.0672075 7.0566360 6.4620714 5.1808372 17 H 6.5868662 7.2351731 7.0132839 6.6572948 5.2289892 18 H 7.4157756 8.0064037 7.9979481 7.2899970 6.1679057 19 H 6.5812227 7.0201467 7.2172615 6.6473342 5.2222413 20 O 3.6885081 3.7375763 4.2806242 4.2918072 2.4449838 * 21 H 4.3371540 4.2120101 4.8650910 5.0385276 3.2436329 6 H 7 C 8 C 9 H 10 H 1 N 2.0628273 * 2.4502112 * 2.4355297 * 2.7007263 * 2.6882012 * 2 H 2.7569274 * 3.1403157 2.3584718 * 3.5881002 3.1348732 3 H 2.1205072 * 3.1271891 3.1080654 3.1395449 3.5714824 4 H 2.7378563 * 2.3513092 * 3.1093190 2.3646297 * 2.3387984 * 5 C 1.0901894 * 1.5199974 * 1.5384402 * 2.1600603 * 2.1437288 * 6 H 0.0000000 2.1533286 * 2.1815475 * 2.4787605 * 3.0509215 7 C 2.1533286 * 0.0000000 2.5292697 * 1.0930419 * 1.0959036 * 8 C 2.1815475 * 2.5292697 * 0.0000000 3.4806195 2.7515210 * 9 H 2.4787605 * 1.0930419 * 3.4806195 0.0000000 1.7819795 * 10 H 3.0509215 1.0959036 * 2.7515210 * 1.7819795 * 0.0000000 11 C 2.7270223 * 1.5246905 * 2.9438410 * 2.1598539 * 2.1615667 * 12 O 3.0861834 3.4360021 1.1972490 * 4.3363221 3.3854859 13 H 3.0527691 2.1423659 * 2.5239296 * 3.0504490 2.4836148 * 14 H 2.4777342 * 2.1463418 * 3.2904239 2.4890013 * 3.0588418 15 S 4.4106439 2.7345568 * 4.6105349 2.9194264 * 2.9224809 * 16 C 5.2968066 4.1198062 5.3885857 4.4429609 4.4413845 17 H 5.1172499 4.3348513 5.5392906 4.5549745 4.8907580 18 H 6.3160406 4.9908532 6.4125868 5.2057991 5.2046714 19 H 5.4189140 4.3354105 5.1114724 4.8918914 4.5527832 20 O 2.7546232 * 2.9812033 * 1.3855374 * 3.9841481 3.3169431 21 H 3.4643294 3.9499484 1.9445395 * 4.9478930 4.2294280 11 C 12 O 13 H 14 H 15 S 1 N 3.7774170 2.6289246 * 4.0399467 4.0441123 5.1844079 2 H 4.3791244 2.0618271 * 4.4149459 4.7395100 5.8187495 3 H 4.3635766 3.3134411 4.7189184 4.3979928 5.8097333 4 H 3.8533143 3.3126119 4.2590370 4.2729111 4.9566330 5 C 2.4667455 * 2.3830626 * 2.6707045 * 2.6787617 * 4.0923775 6 H 2.7270223 * 3.0861834 3.0527691 2.4777342 * 4.4106439 7 C 1.5246905 * 3.4360021 2.1423659 * 2.1463418 * 2.7345568 * 8 C 2.9438410 * 1.1972490 * 2.5239296 * 3.2904239 4.6105349 9 H 2.1598539 * 4.3363221 3.0504490 2.4890013 * 2.9194264 * 10 H 2.1615667 * 3.3854859 2.4836148 * 3.0588418 2.9224809 * 11 C 0.0000000 4.0560859 1.0867869 * 1.0965683 * 1.8131286 * 12 O 4.0560859 0.0000000 3.5837606 4.4785150 5.6181740 13 H 1.0867869 * 3.5837606 0.0000000 1.7672948 * 2.4150975 * 14 H 1.0965683 * 4.4785150 1.7672948 * 0.0000000 2.4295746 * 15 S 1.8131286 * 5.6181740 2.4150975 * 2.4295746 * 0.0000000 16 C 2.7224319 * 6.4601370 2.8803885 * 2.8969296 * 1.8002848 * 17 H 2.8972931 * 6.6856691 3.1738873 2.6442569 * 2.4069945 * 18 H 3.7024901 7.4518707 3.9006868 3.9169419 2.3712255 * 19 H 2.8995226 * 6.1098662 2.6331439 * 3.1896217 2.4115397 * 20 O 2.6354492 * 2.3024520 * 1.8538179 * 2.8671972 * 4.2508651 21 H 3.5920486 2.4564307 * 2.7377797 * 3.7364295 5.1524621 16 C 17 H 18 H 19 H 20 O 1 N 6.4905976 6.5868662 7.4157756 6.5812227 3.6885081 2 H 7.0672075 7.2351731 8.0064037 7.0201467 3.7375763 3 H 7.0566360 7.0132839 7.9979481 7.2172615 4.2806242 4 H 6.4620714 6.6572948 7.2899970 6.6473342 4.2918072 5 C 5.1808372 5.2289892 6.1679057 5.2222413 2.4449838 * 6 H 5.2968066 5.1172499 6.3160406 5.4189140 2.7546232 * 7 C 4.1198062 4.3348513 4.9908532 4.3354105 2.9812033 * 8 C 5.3885857 5.5392906 6.4125868 5.1114724 1.3855374 * 9 H 4.4429609 4.5549745 5.2057991 4.8918914 3.9841481 10 H 4.4413845 4.8907580 5.2046714 4.5527832 3.3169431 11 C 2.7224319 * 2.8972931 * 3.7024901 2.8995226 * 2.6354492 * 12 O 6.4601370 6.6856691 7.4518707 6.1098662 2.3024520 * 13 H 2.8803885 * 3.1738873 3.9006868 2.6331439 * 1.8538179 * 14 H 2.8969296 * 2.6442569 * 3.9169419 3.1896217 2.8671972 * 15 S 1.8002848 * 2.4069945 * 2.3712255 * 2.4115397 * 4.2508651 16 C 0.0000000 1.0895445 * 1.0952173 * 1.0890302 * 4.5754733 17 H 1.0895445 * 0.0000000 1.7773946 * 1.7885991 * 4.6815512 18 H 1.0952173 * 1.7773946 * 0.0000000 1.7777324 * 5.6266770 19 H 1.0890302 * 1.7885991 * 1.7777324 * 0.0000000 4.1277208 20 O 4.5754733 4.6815512 5.6266770 4.1277208 0.0000000 21 H 5.2832833 5.3570240 6.3205154 4.7003631 0.9892788 * 21 H 1 N 4.3371540 2 H 4.2120101 3 H 4.8650910 4 H 5.0385276 5 C 3.2436329 6 H 3.4643294 7 C 3.9499484 8 C 1.9445395 * 9 H 4.9478930 10 H 4.2294280 11 C 3.5920486 12 O 2.4564307 * 13 H 2.7377797 * 14 H 3.7364295 15 S 5.1524621 16 C 5.2832833 17 H 5.3570240 18 H 6.3205154 19 H 4.7003631 20 O 0.9892788 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 51.1 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 84.0 SECONDS, CPU UTILIZATION IS 60.84% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 47660545 3181 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.73 TOTAL CPU TIME= 52.8 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 119.0 SECONDS, CPU UTILIZATION IS 44.40% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-04 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 6.00E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.5699441984 -800.5699441984 0.037411021 0.013952040 2 1 0 -800.5779038519 -0.0079596535 0.039579709 0.014485869 3 2 0 -800.5778170369 0.0000868150 0.024062269 0.017807563 4 3 0 -800.5801630022 -0.0023459653 0.003574947 0.003209675 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -800.5895494059 -0.0093864038 0.005445762 0.001381372 6 5 0 -800.5895931866 -0.0000437806 0.002237733 0.000843451 7 6 0 -800.5895979592 -0.0000047726 0.000798760 0.000595669 8 7 0 -800.5896045530 -0.0000065938 0.000342861 0.000216261 9 8 0 -800.5896050274 -0.0000004744 0.000090013 0.000070493 10 9 0 -800.5896050634 -0.0000000360 0.000023282 0.000011311 11 10 0 -800.5896050656 -0.0000000022 0.000006844 0.000006545 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 27.6 SECONDS ( 2.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.5896050656 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2766972318 TOTAL ELECTRON NUMBER = 80.0000498070 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 28.72 TOTAL CPU TIME= 81.6 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 153.0 SECONDS, CPU UTILIZATION IS 53.31% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 81.6 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 153.0 SECONDS, CPU UTILIZATION IS 53.34% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.46 TOTAL CPU TIME= 89.1 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 161.0 SECONDS, CPU UTILIZATION IS 55.32% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.57 TOTAL CPU TIME= 91.6 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 163.0 SECONDS, CPU UTILIZATION IS 56.22% NSERCH= 1 ENERGY= -800.5896051 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 -0.0061258 0.0150093 -0.0024015 2 H 1.0 -0.0075430 -0.0080593 -0.0058895 3 H 1.0 -0.0037948 0.0075335 -0.0046565 4 H 1.0 -0.0082959 0.0045351 0.0035050 5 C 6.0 0.0184017 -0.0171971 0.0043345 6 H 1.0 0.0018876 -0.0064677 0.0024754 7 C 6.0 0.0068578 -0.0061928 -0.0001006 8 C 6.0 0.0208987 -0.0183423 0.0158863 9 H 1.0 -0.0003217 0.0031492 0.0006023 10 H 1.0 0.0011122 0.0016273 -0.0023559 11 C 6.0 0.0085657 0.0053610 -0.0018068 12 O 8.0 -0.0155035 -0.0037769 -0.0065662 13 H 1.0 0.0118404 0.0045852 -0.0003252 14 H 1.0 0.0021670 -0.0007887 0.0013148 15 S 16.0 0.0012762 0.0108595 -0.0050398 16 C 6.0 0.0073839 -0.0030848 0.0006679 17 H 1.0 0.0013265 -0.0014313 0.0031583 18 H 1.0 -0.0014073 -0.0002937 0.0005529 19 H 1.0 0.0002500 -0.0037697 -0.0007180 20 O 8.0 -0.0425636 0.0103053 0.0075528 21 H 1.0 0.0035881 0.0064388 -0.0101903 MAXIMUM GRADIENT = 0.0425636 RMS GRADIENT = 0.0092582 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0250281236 PREDICTED ENERGY CHANGE WAS -0.0268254187 RATIO= 0.933 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 3.976295 TRIM/QA LAMBDA FOR NON-TS MODES = -0.02599560 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.5072903231 -1.5638203404 -0.1410645353 H 1.0 3.2465979200 -1.0679749827 0.3967794339 H 1.0 2.9353257424 -1.9976605735 -0.9702978086 H 1.0 2.1145366025 -2.3201154560 0.4359605521 C 6.0 1.4192003705 -0.6005238323 -0.5198902309 H 1.0 1.3807468482 -0.5872488154 -1.6103800151 C 6.0 0.0992799537 -1.0510415669 0.0766013734 C 6.0 1.8802288096 0.7855343276 -0.0209134205 H 1.0 -0.1415068307 -2.0576358592 -0.2976833909 H 1.0 0.1977044124 -1.1133695417 1.1690603952 C 6.0 -0.9904493293 -0.0643502408 -0.3145131224 O 8.0 2.8960923290 0.9199208832 0.6139140204 H 1.0 -0.6975207115 0.9242668097 0.0342929009 H 1.0 -1.0340186731 -0.0030376330 -1.4130063561 S 16.0 -2.5869425086 -0.5786866057 0.3784003345 C 6.0 -3.5535999569 0.8208658770 -0.2611516291 H 1.0 -3.5349141344 0.8356818732 -1.3541546802 H 1.0 -4.5815002216 0.6768657759 0.0770331223 H 1.0 -3.1786563820 1.7721034643 0.1257283881 O 8.0 1.0348744654 1.7421101727 -0.4168280873 H 1.0 1.4473636535 2.6823683836 -0.2225935087 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0400550 * 1.0291062 * 1.0291724 * 1.5017952 * 2 H 1.0400550 * 0.0000000 1.6822918 * 1.6884768 * 2.0971828 * 3 H 1.0291062 * 1.6822918 * 0.0000000 1.6598899 * 2.1103304 * 4 H 1.0291724 * 1.6884768 * 1.6598899 * 0.0000000 2.0866573 * 5 C 1.5017952 * 2.0971828 * 2.1103304 * 2.0866573 * 0.0000000 6 H 2.0932463 * 2.7822989 * 2.1944662 * 2.7800690 * 1.0912483 * 7 C 2.4716056 * 3.1636073 3.1678449 2.4085155 * 1.5168910 * 8 C 2.4345656 * 2.3402839 * 3.1242174 3.1478079 1.5435940 * 9 H 2.6989831 * 3.5973547 3.1500644 2.3868098 * 2.1467087 * 10 H 2.6932360 * 3.1455095 3.5851631 2.3807387 * 2.1465361 * 11 C 3.8095508 4.4120028 4.4248675 3.9105786 2.4771099 * 12 O 2.6249057 * 2.0302048 * 3.3201729 3.3377136 2.4038457 * 13 H 4.0610518 4.4335647 4.7691127 4.3121943 2.6669484 * 14 H 4.0736652 4.7679235 4.4643260 4.3244570 2.6782326 * 15 S 5.2145508 5.8540529 5.8590034 5.0139599 4.1056770 16 C 6.5142567 7.0882497 7.1100729 6.5176300 5.1784204 17 H 6.6134283 7.2580015 7.0738377 6.7141539 5.2251253 18 H 7.4376873 8.0265701 8.0469041 7.3449053 6.1641260 19 H 6.5976932 7.0301783 7.2658910 6.6977901 5.2140647 20 O 3.6294945 3.6674591 4.2313035 4.2888921 2.3761865 * 21 H 4.3772377 4.2054657 4.9674706 5.0895636 3.2964465 6 H 7 C 8 C 9 H 10 H 1 N 2.0932463 * 2.4716056 * 2.4345656 * 2.6989831 * 2.6932360 * 2 H 2.7822989 * 3.1636073 2.3402839 * 3.5973547 3.1455095 3 H 2.1944662 * 3.1678449 3.1242174 3.1500644 3.5851631 4 H 2.7800690 * 2.4085155 * 3.1478079 2.3868098 * 2.3807387 * 5 C 1.0912483 * 1.5168910 * 1.5435940 * 2.1467087 * 2.1465361 * 6 H 0.0000000 2.1686787 * 2.1588006 * 2.4904752 * 3.0662161 7 C 2.1686787 * 0.0000000 2.5601365 * 1.1005905 * 1.0986532 * 8 C 2.1588006 * 2.5601365 * 0.0000000 3.4996619 2.8022780 * 9 H 2.4904752 * 1.1005905 * 3.4996619 0.0000000 1.7770876 * 10 H 3.0662161 1.0986532 * 2.8022780 * 1.7770876 * 0.0000000 11 C 2.7523200 * 1.5211970 * 3.0082050 2.1666043 * 2.1709770 * 12 O 3.0846906 3.4634603 1.2054229 * 4.3501566 3.4239969 13 H 3.0510366 2.1303813 * 2.5820703 * 3.0514100 2.4982168 * 14 H 2.4922583 * 2.1451362 * 3.3245461 2.5023782 * 3.0687208 15 S 4.4382293 2.7440833 * 4.6878748 2.9367560 * 2.9436861 * 16 C 5.3057500 4.1184519 5.4392516 4.4642453 4.4563503 17 H 5.1238761 4.3375287 5.5770799 4.5828629 4.9089568 18 H 6.3240603 4.9895257 6.4633849 5.2279492 5.2190289 19 H 5.4192964 4.3263643 5.1562721 4.9061653 4.5622701 20 O 2.6400961 * 2.9867217 * 1.3365664 * 3.9794646 3.3718927 21 H 3.5525745 3.9806026 1.9560231 * 4.9997788 4.2315453 11 C 12 O 13 H 14 H 15 S 1 N 3.8095508 2.6249057 * 4.0610518 4.0736652 5.2145508 2 H 4.4120028 2.0302048 * 4.4335647 4.7679235 5.8540529 3 H 4.4248675 3.3201729 4.7691127 4.4643260 5.8590034 4 H 3.9105786 3.3377136 4.3121943 4.3244570 5.0139599 5 C 2.4771099 * 2.4038457 * 2.6669484 * 2.6782326 * 4.1056770 6 H 2.7523200 * 3.0846906 3.0510366 2.4922583 * 4.4382293 7 C 1.5211970 * 3.4634603 2.1303813 * 2.1451362 * 2.7440833 * 8 C 3.0082050 1.2054229 * 2.5820703 * 3.3245461 4.6878748 9 H 2.1666043 * 4.3501566 3.0514100 2.5023782 * 2.9367560 * 10 H 2.1709770 * 3.4239969 2.4982168 * 3.0687208 2.9436861 * 11 C 0.0000000 4.1153338 1.0885019 * 1.1010654 * 1.8147896 * 12 O 4.1153338 0.0000000 3.6400596 4.5173035 5.6890212 13 H 1.0885019 * 3.6400596 0.0000000 1.7515135 * 2.4386869 * 14 H 1.1010654 * 4.5173035 1.7515135 * 0.0000000 2.4396889 * 15 S 1.8147896 * 5.6890212 2.4386869 * 2.4396889 * 0.0000000 16 C 2.7122308 * 6.5095378 2.8731808 * 2.8903073 * 1.8171958 * 17 H 2.8922679 * 6.7259375 3.1601322 2.6384450 * 2.4291635 * 18 H 3.6875949 7.5007804 3.8920857 3.9073151 2.3760249 * 19 H 2.8904368 * 6.1536259 2.6235895 * 3.1809278 2.4372489 * 20 O 2.7158247 * 2.2809113 * 1.9681390 * 2.8841343 * 4.3744764 21 H 3.6736691 2.4299755 * 2.7852183 * 3.8452239 5.2221930 16 C 17 H 18 H 19 H 20 O 1 N 6.5142567 6.6134283 7.4376873 6.5976932 3.6294945 2 H 7.0882497 7.2580015 8.0265701 7.0301783 3.6674591 3 H 7.1100729 7.0738377 8.0469041 7.2658910 4.2313035 4 H 6.5176300 6.7141539 7.3449053 6.6977901 4.2888921 5 C 5.1784204 5.2251253 6.1641260 5.2140647 2.3761865 * 6 H 5.3057500 5.1238761 6.3240603 5.4192964 2.6400961 * 7 C 4.1184519 4.3375287 4.9895257 4.3263643 2.9867217 * 8 C 5.4392516 5.5770799 6.4633849 5.1562721 1.3365664 * 9 H 4.4642453 4.5828629 5.2279492 4.9061653 3.9794646 10 H 4.4563503 4.9089568 5.2190289 4.5622701 3.3718927 11 C 2.7122308 * 2.8922679 * 3.6875949 2.8904368 * 2.7158247 * 12 O 6.5095378 6.7259375 7.5007804 6.1536259 2.2809113 * 13 H 2.8731808 * 3.1601322 3.8920857 2.6235895 * 1.9681390 * 14 H 2.8903073 * 2.6384450 * 3.9073151 3.1809278 2.8841343 * 15 S 1.8171958 * 2.4291635 * 2.3760249 * 2.4372489 * 4.3744764 16 C 0.0000000 1.0932632 * 1.0916428 * 1.0932117 * 4.6826300 17 H 1.0932632 * 0.0000000 1.7801302 * 1.7871371 * 4.7521744 18 H 1.0916428 * 1.7801302 * 0.0000000 1.7804178 * 5.7377965 19 H 1.0932117 * 1.7871371 * 1.7804178 * 0.0000000 4.2484243 20 O 4.6826300 4.7521744 5.7377965 4.2484243 0.0000000 21 H 5.3363204 5.4326581 6.3607402 4.7275757 1.0449689 * 21 H 1 N 4.3772377 2 H 4.2054657 3 H 4.9674706 4 H 5.0895636 5 C 3.2964465 6 H 3.5525745 7 C 3.9806026 8 C 1.9560231 * 9 H 4.9997788 10 H 4.2315453 11 C 3.6736691 12 O 2.4299755 * 13 H 2.7852183 * 14 H 3.8452239 15 S 5.2221930 16 C 5.3363204 17 H 5.4326581 18 H 6.3607402 19 H 4.7275757 20 O 1.0449689 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 91.7 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 163.0 SECONDS, CPU UTILIZATION IS 56.23% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 47251072 3152 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.68 TOTAL CPU TIME= 93.3 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 194.0 SECONDS, CPU UTILIZATION IS 48.11% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.5776512360 -800.5776512360 0.082851745 0.024083486 2 1 0 -800.5914846808 -0.0138334448 0.030826856 0.008380371 3 2 0 -800.5901705071 0.0013141737 0.019773993 0.013885060 4 3 0 -800.5924805642 -0.0023100571 0.003949501 0.001951702 5 4 0 -800.5925403722 -0.0000598080 0.000986652 0.000601947 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -800.6004729280 -0.0079325558 0.004761514 0.001369744 7 6 0 -800.6005170966 -0.0000441686 0.002043874 0.000407219 8 7 0 -800.6005132935 0.0000038032 0.001256946 0.000804885 9 8 0 -800.6005216904 -0.0000083970 0.000336932 0.000158500 10 9 0 -800.6005221077 -0.0000004172 0.000058525 0.000034447 11 10 0 -800.6005221316 -0.0000000239 0.000017417 0.000007764 12 11 0 -800.6005221329 -0.0000000013 0.000004956 0.000002086 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 28.2 SECONDS ( 2.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6005221329 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2429209165 TOTAL ELECTRON NUMBER = 80.0000812011 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 29.36 TOTAL CPU TIME= 122.7 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 229.0 SECONDS, CPU UTILIZATION IS 53.58% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 122.8 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 229.0 SECONDS, CPU UTILIZATION IS 53.60% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.38 TOTAL CPU TIME= 130.1 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 236.0 SECONDS, CPU UTILIZATION IS 55.14% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.54 TOTAL CPU TIME= 132.7 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 239.0 SECONDS, CPU UTILIZATION IS 55.51% NSERCH= 2 ENERGY= -800.6005221 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 -0.0074474 0.0113833 0.0003992 2 H 1.0 0.0019012 -0.0031568 -0.0006662 3 H 1.0 -0.0013179 -0.0003759 -0.0033587 4 H 1.0 -0.0042440 -0.0001781 -0.0006293 5 C 6.0 -0.0020563 -0.0096368 0.0021358 6 H 1.0 0.0022189 -0.0017592 0.0017493 7 C 6.0 0.0048118 0.0038961 -0.0010985 8 C 6.0 0.0056150 0.0005570 0.0095285 9 H 1.0 0.0001703 -0.0013277 -0.0004758 10 H 1.0 0.0013195 -0.0005319 -0.0005929 11 C 6.0 0.0026965 0.0020950 0.0031582 12 O 8.0 -0.0080768 -0.0020569 -0.0045524 13 H 1.0 0.0112691 0.0020519 -0.0031300 14 H 1.0 0.0032654 0.0011199 -0.0010648 15 S 16.0 0.0013748 0.0015238 -0.0009665 16 C 6.0 0.0036363 -0.0013540 0.0007290 17 H 1.0 0.0010743 0.0001661 0.0006081 18 H 1.0 0.0009273 -0.0006951 0.0002804 19 H 1.0 0.0003931 -0.0003208 -0.0012518 20 O 8.0 -0.0347871 -0.0445967 -0.0053728 21 H 1.0 0.0172561 0.0431970 0.0045711 MAXIMUM GRADIENT = 0.0445967 RMS GRADIENT = 0.0099316 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0109170672 PREDICTED ENERGY CHANGE WAS -0.0131876715 RATIO= 0.828 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 4.182910 TRIM/QA LAMBDA FOR NON-TS MODES = -0.03920780 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.5143840987 -1.5592056434 -0.1422320998 H 1.0 3.2512795171 -1.0306504593 0.4127427545 H 1.0 2.9668072253 -2.0254183128 -0.9447538394 H 1.0 2.1604973938 -2.3486350751 0.4201855172 C 6.0 1.3907046881 -0.5617021614 -0.5235481628 H 1.0 1.3672381687 -0.5329215234 -1.6159730456 C 6.0 0.0779496368 -1.0379266734 0.0743410976 C 6.0 1.9240607161 0.8078966413 -0.0359336134 H 1.0 -0.1330688478 -2.0571366504 -0.3065983213 H 1.0 0.1853468522 -1.1255851107 1.1695676947 C 6.0 -1.0353396848 -0.0779886133 -0.3078113790 O 8.0 2.9343281724 0.9120078151 0.6285932996 H 1.0 -0.7608135165 0.9118550295 0.0532741695 H 1.0 -1.0622293786 0.0106238871 -1.4091467859 S 16.0 -2.6302886757 -0.6215279310 0.3804284173 C 6.0 -3.5767414695 0.8241819037 -0.2664011624 H 1.0 -3.5530731643 0.8462750939 -1.3633519077 H 1.0 -4.6000850868 0.6775372640 0.0711848340 H 1.0 -3.1961920675 1.7730558393 0.1360529337 O 8.0 1.1518387426 1.7485234376 -0.3318120277 H 1.0 1.4835293622 2.6209933622 -0.3335146376 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0631945 * 1.0325125 * 1.0318664 * 1.5501840 * 2 H 1.0631945 * 0.0000000 1.7068347 * 1.7108315 * 2.1350157 * 3 H 1.0325125 * 1.7068347 * 0.0000000 1.6179197 * 2.1917980 * 4 H 1.0318664 * 1.7108315 * 1.6179197 * 0.0000000 2.1624854 * 5 C 1.5501840 * 2.1350157 * 2.1917980 * 2.1624854 * 0.0000000 6 H 2.1309893 * 2.8130115 * 2.2883844 * 2.8411296 * 1.0930559 * 7 C 2.5009695 * 3.1913306 3.2185699 2.4848682 * 1.5190744 * 8 C 2.4419161 * 2.3115094 * 3.1529269 3.1980681 1.5485598 * 9 H 2.6988810 * 3.6090081 3.1650403 2.4235578 * 2.1459910 * 10 H 2.7079993 * 3.1593891 3.6078494 2.4410335 * 2.1534839 * 11 C 3.8499298 4.4499289 4.4961492 3.9873788 2.4831859 * 12 O 2.6224837 * 1.9801441 * 3.3324088 3.3576837 2.4252885 * 13 H 4.1074667 4.4720729 4.8496176 4.3931170 2.6707912 * 14 H 4.1062880 4.7968628 4.5380904 4.3930089 2.6699677 * 15 S 5.2554801 5.8958689 5.9206840 5.0927508 4.1217885 16 C 6.5420001 7.1079892 7.1692687 6.5919708 5.1635570 17 H 6.6401437 7.2785010 7.1365739 6.7847878 5.2085132 18 H 7.4608470 8.0422940 8.0991333 7.4151868 6.1464611 19 H 6.6175592 7.0361364 7.3197752 6.7648495 5.1890067 20 O 3.5823933 3.5617160 4.2323096 4.2859772 2.3304424 * 21 H 4.3096768 4.1250871 4.9155740 5.0718396 3.1897147 6 H 7 C 8 C 9 H 10 H 1 N 2.1309893 * 2.5009695 * 2.4419161 * 2.6988810 * 2.7079993 * 2 H 2.8130115 * 3.1913306 2.3115094 * 3.6090081 3.1593891 3 H 2.2883844 * 3.2185699 3.1529269 3.1650403 3.6078494 4 H 2.8411296 * 2.4848682 * 3.1980681 2.4235578 * 2.4410335 * 5 C 1.0930559 * 1.5190744 * 1.5485598 * 2.1459910 * 2.1534839 * 6 H 0.0000000 2.1850531 * 2.1457794 * 2.5077111 * 3.0833998 7 C 2.1850531 * 0.0000000 2.6129199 * 1.1083468 * 1.1039653 * 8 C 2.1457794 * 2.6129199 * 0.0000000 3.5374365 2.8661317 * 9 H 2.5077111 * 1.1083468 * 3.5374365 0.0000000 1.7743289 * 10 H 3.0833998 1.1039653 * 2.8661317 * 1.7743289 * 0.0000000 11 C 2.7731987 * 1.5188597 * 3.1010903 2.1751140 * 2.1840749 * 12 O 3.0954273 3.5026188 1.2137032 * 4.3702776 3.4642945 13 H 3.0663283 2.1226437 * 2.6883666 * 3.0558932 2.5084842 * 14 H 2.4981055 * 2.1448083 * 3.3822015 2.5208304 * 3.0817504 15 S 4.4691935 2.7571058 * 4.7915248 2.9612641 * 2.9672576 * 16 C 5.3015100 4.1158621 5.5056521 4.4902665 4.4740258 17 H 5.1161963 4.3360701 5.6358236 4.6090083 4.9274434 18 H 6.3182798 4.9826534 6.5263272 5.2512280 5.2304927 19 H 5.4048147 4.3157195 5.2132620 4.9243313 4.5722071 20 O 2.6268722 * 3.0137190 1.2524574 * 4.0167987 3.3835998 21 H 3.4066703 3.9407736 1.8894290 * 4.9496479 4.2404463 11 C 12 O 13 H 14 H 15 S 1 N 3.8499298 2.6224837 * 4.1074667 4.1062880 5.2554801 2 H 4.4499289 1.9801441 * 4.4720729 4.7968628 5.8958689 3 H 4.4961492 3.3324088 4.8496176 4.5380904 5.9206840 4 H 3.9873788 3.3576837 4.3931170 4.3930089 5.0927508 5 C 2.4831859 * 2.4252885 * 2.6707912 * 2.6699677 * 4.1217885 6 H 2.7731987 * 3.0954273 3.0663283 2.4981055 * 4.4691935 7 C 1.5188597 * 3.5026188 2.1226437 * 2.1448083 * 2.7571058 * 8 C 3.1010903 1.2137032 * 2.6883666 * 3.3822015 4.7915248 9 H 2.1751140 * 4.3702776 3.0558932 2.5208304 * 2.9612641 * 10 H 2.1840749 * 3.4642945 2.5084842 * 3.0817504 2.9672576 * 11 C 0.0000000 4.1970477 1.0888241 * 1.1052217 * 1.8201569 * 12 O 4.1970477 0.0000000 3.7396610 4.5757349 5.7773937 13 H 1.0888241 * 3.7396610 0.0000000 1.7440597 * 2.4399243 * 14 H 1.1052217 * 4.5757349 1.7440597 * 0.0000000 2.4619109 * 15 S 1.8201569 * 5.7773937 2.4399243 * 2.4619109 * 0.0000000 16 C 2.6971002 * 6.5728804 2.8353711 * 2.8793255 * 1.8450578 * 17 H 2.8822580 * 6.7866444 3.1317478 2.6276820 * 2.4590134 * 18 H 3.6635867 7.5586417 3.8464570 3.8926313 2.3797689 * 19 H 2.8796986 * 6.2102559 2.5844899 * 3.1697958 2.4726499 * 20 O 2.8496441 * 2.1907545 * 2.1228622 * 3.0138087 4.5198360 21 H 3.6918648 2.4394877 * 2.8474259 * 3.8015656 5.2865072 16 C 17 H 18 H 19 H 20 O 1 N 6.5420001 6.6401437 7.4608470 6.6175592 3.5823933 2 H 7.1079892 7.2785010 8.0422940 7.0361364 3.5617160 3 H 7.1692687 7.1365739 8.0991333 7.3197752 4.2323096 4 H 6.5919708 6.7847878 7.4151868 6.7648495 4.2859772 5 C 5.1635570 5.2085132 6.1464611 5.1890067 2.3304424 * 6 H 5.3015100 5.1161963 6.3182798 5.4048147 2.6268722 * 7 C 4.1158621 4.3360701 4.9826534 4.3157195 3.0137190 8 C 5.5056521 5.6358236 6.5263272 5.2132620 1.2524574 * 9 H 4.4902665 4.6090083 5.2512280 4.9243313 4.0167987 10 H 4.4740258 4.9274434 5.2304927 4.5722071 3.3835998 11 C 2.6971002 * 2.8822580 * 3.6635867 2.8796986 * 2.8496441 * 12 O 6.5728804 6.7866444 7.5586417 6.2102559 2.1907545 * 13 H 2.8353711 * 3.1317478 3.8464570 2.5844899 * 2.1228622 * 14 H 2.8793255 * 2.6276820 * 3.8926313 3.1697958 3.0138087 15 S 1.8450578 * 2.4590134 * 2.3797689 * 2.4726499 * 4.5198360 16 C 0.0000000 1.0974285 * 1.0875206 * 1.0987033 * 4.8185223 17 H 1.0974285 * 0.0000000 1.7839849 * 1.7984720 * 4.9004411 18 H 1.0875206 * 1.7839849 * 0.0000000 1.7819328 * 5.8646437 19 H 1.0987033 * 1.7984720 * 1.7819328 * 0.0000000 4.3731992 20 O 4.8185223 4.9004411 5.8646437 4.3731992 0.0000000 21 H 5.3702306 5.4385251 6.3993100 4.7790464 0.9333945 * 21 H 1 N 4.3096768 2 H 4.1250871 3 H 4.9155740 4 H 5.0718396 5 C 3.1897147 6 H 3.4066703 7 C 3.9407736 8 C 1.8894290 * 9 H 4.9496479 10 H 4.2404463 11 C 3.6918648 12 O 2.4394877 * 13 H 2.8474259 * 14 H 3.8015656 15 S 5.2865072 16 C 5.3702306 17 H 5.4385251 18 H 6.3993100 19 H 4.7790464 20 O 0.9333945 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 132.7 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 239.0 SECONDS, CPU UTILIZATION IS 55.52% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 46523257 3104 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.79 TOTAL CPU TIME= 134.5 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 270.0 SECONDS, CPU UTILIZATION IS 49.81% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.5718410245 -800.5718410245 0.094556941 0.018879181 2 1 0 -800.5857928591 -0.0139518346 0.050255624 0.016358765 3 2 0 -800.5858201112 -0.0000272521 0.023535629 0.016355427 4 3 0 -800.5885055959 -0.0026854847 0.007238790 0.004529473 5 4 0 -800.5887147328 -0.0002091368 0.001087618 0.000745935 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -800.5948938114 -0.0061790786 0.004594301 0.001516515 7 6 0 -800.5949423210 -0.0000485096 0.002104647 0.000606571 8 7 0 -800.5949418779 0.0000004431 0.001034821 0.000556071 9 8 0 -800.5949476460 -0.0000057681 0.000255168 0.000124230 10 9 0 -800.5949478294 -0.0000001834 0.000100572 0.000058847 11 10 0 -800.5949478722 -0.0000000429 0.000016988 0.000014098 12 11 0 -800.5949478734 -0.0000000012 0.000004613 0.000004256 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 28.0 SECONDS ( 2.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.5949478734 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2728650265 TOTAL ELECTRON NUMBER = 79.9999303740 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 29.24 TOTAL CPU TIME= 163.7 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 307.0 SECONDS, CPU UTILIZATION IS 53.33% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 163.8 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 307.0 SECONDS, CPU UTILIZATION IS 53.35% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.47 TOTAL CPU TIME= 171.2 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 314.0 SECONDS, CPU UTILIZATION IS 54.53% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.51 TOTAL CPU TIME= 173.7 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 317.0 SECONDS, CPU UTILIZATION IS 54.81% NSERCH= 3 ENERGY= -800.5949479 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 -0.0089566 0.0042890 -0.0030218 2 H 1.0 0.0120915 0.0034782 0.0072247 3 H 1.0 0.0008033 -0.0090605 0.0002125 4 H 1.0 0.0012780 -0.0072030 -0.0032304 5 C 6.0 -0.0236379 0.0069980 0.0002131 6 H 1.0 0.0028081 0.0015138 0.0008573 7 C 6.0 0.0006330 0.0093304 -0.0034288 8 C 6.0 -0.0400856 0.0485005 -0.0327669 9 H 1.0 -0.0002009 -0.0061042 -0.0007756 10 H 1.0 0.0020428 -0.0028197 0.0028318 11 C 6.0 -0.0019925 -0.0000917 0.0044608 12 O 8.0 -0.0141322 0.0093199 0.0024927 13 H 1.0 0.0088372 -0.0006699 -0.0040448 14 H 1.0 0.0051307 0.0030717 -0.0032887 15 S 16.0 0.0017362 -0.0101146 0.0062803 16 C 6.0 -0.0001363 0.0034437 -0.0018071 17 H 1.0 0.0004478 0.0009274 -0.0026212 18 H 1.0 0.0040222 -0.0016035 0.0004184 19 H 1.0 0.0003955 0.0038556 -0.0003084 20 O 8.0 0.0717564 -0.0164446 0.0417319 21 H 1.0 -0.0228408 -0.0406166 -0.0114300 MAXIMUM GRADIENT = 0.0717564 RMS GRADIENT = 0.0161328 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0055742594 PREDICTED ENERGY CHANGE WAS -0.0141694922 RATIO= -0.393 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.856709 TRIM/QA LAMBDA FOR NON-TS MODES = -0.05949566 TRIM/QA STEP HAS LENGTH = 0.250000 RADIUS OF STEP TAKEN= 0.25000 CURRENT TRUST RADIUS= 0.25000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.5219994917 -1.5719595777 -0.1432310909 H 1.0 3.2417703861 -1.0400575520 0.4093752323 H 1.0 2.9708511066 -2.0039670144 -0.9540710667 H 1.0 2.1550646892 -2.3356681328 0.4331563564 C 6.0 1.4156822123 -0.5698928947 -0.5172894469 H 1.0 1.3656580258 -0.5368630789 -1.6085499174 C 6.0 0.0874525052 -1.0423450504 0.0718588006 C 6.0 1.9161261246 0.7899604860 0.0138657969 H 1.0 -0.1332906567 -2.0508957247 -0.3102419470 H 1.0 0.1808342141 -1.1173658573 1.1655596062 C 6.0 -1.0248820795 -0.0768652510 -0.3124344225 O 8.0 2.9648322256 0.9057829210 0.6161203635 H 1.0 -0.7684524290 0.9146128346 0.0621518752 H 1.0 -1.0741297793 -0.0010682075 -1.4080333734 S 16.0 -2.6279644794 -0.6087350037 0.3680265149 C 6.0 -3.5865725252 0.8208364856 -0.2643121672 H 1.0 -3.5607339359 0.8453573064 -1.3594480643 H 1.0 -4.6133725166 0.6812772630 0.0691793657 H 1.0 -3.2025443477 1.7644269849 0.1431133696 O 8.0 1.1171043252 1.7627053558 -0.4100221443 H 1.0 1.5147001255 2.6249758274 -0.2994799053 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0518382 * 1.0225261 * 1.0247509 * 1.5388292 * 2 H 1.0518382 * 0.0000000 1.6915982 * 1.6911835 * 2.1010379 * 3 H 1.0225261 * 1.6915982 * 0.0000000 1.6431473 * 2.1600688 * 4 H 1.0247509 * 1.6911835 * 1.6431473 * 0.0000000 2.1372870 * 5 C 1.5388292 * 2.1010379 * 2.1600688 * 2.1372870 * 0.0000000 6 H 2.1344108 * 2.8008970 * 2.2709869 * 2.8332714 * 1.0929057 * 7 C 2.5007547 * 3.1723247 3.2079957 2.4654088 * 1.5279073 * 8 C 2.4434460 * 2.2940633 * 3.1393275 3.1626651 1.5432988 * 9 H 2.7033014 * 3.5959254 3.1705543 2.4228716 * 2.1530339 * 10 H 2.7204124 * 3.1539058 3.6142897 2.4327476 * 2.1579057 * 11 C 3.8528309 4.4331785 4.4823323 3.9711658 2.4982786 * 12 O 2.6290537 * 1.9762929 * 3.3063850 3.3460730 2.4211780 * 13 H 4.1294429 4.4747276 4.8511038 4.3873595 2.7036926 * 14 H 4.1230535 4.7968184 4.5364695 4.3895368 2.7048383 * 15 S 5.2641538 5.8857061 5.9195735 5.0856571 4.1396101 16 C 6.5616146 7.1093634 7.1732201 6.5891108 5.1981418 17 H 6.6574958 7.2771966 7.1375474 6.7825296 5.2418396 18 H 7.4857016 8.0487264 8.1103654 7.4193114 6.1853758 19 H 6.6320337 7.0331516 7.3154233 6.7526942 5.2166270 20 O 3.6283465 3.6112460 4.2332242 4.3110297 2.3540751 * 21 H 4.3189504 4.1131152 4.8965270 5.0551767 3.2038152 6 H 7 C 8 C 9 H 10 H 1 N 2.1344108 * 2.5007547 * 2.4434460 * 2.7033014 * 2.7204124 * 2 H 2.8008970 * 3.1723247 2.2940633 * 3.5959254 3.1539058 3 H 2.2709869 * 3.2079957 3.1393275 3.1705543 3.6142897 4 H 2.8332714 * 2.4654088 * 3.1626651 2.4228716 * 2.4327476 * 5 C 1.0929057 * 1.5279073 * 1.5432988 * 2.1530339 * 2.1579057 * 6 H 0.0000000 2.1709663 * 2.1669584 * 2.4949440 * 3.0718845 7 C 2.1709663 * 0.0000000 2.5893540 * 1.1008647 * 1.1002408 * 8 C 2.1669584 * 2.5893540 * 0.0000000 3.5178998 2.8240982 * 9 H 2.4949440 * 1.1008647 * 3.5178998 0.0000000 1.7743006 * 10 H 3.0718845 1.1002408 * 2.8240982 * 1.7743006 * 0.0000000 11 C 2.7579332 * 1.5222092 * 3.0834053 2.1660416 * 2.1727539 * 12 O 3.0964082 3.5172059 1.2148703 * 4.3816049 3.4850623 13 H 3.0744844 2.1359662 * 2.6879047 * 3.0555439 2.4995182 * 14 H 2.5059624 * 2.1502585 * 3.4042847 2.5084093 * 3.0731801 15 S 4.4565728 2.7657228 * 4.7676554 2.9602826 * 2.9638007 * 16 C 5.3080044 4.1331485 5.5098120 4.4915600 4.4715227 17 H 5.1226871 4.3498648 5.6466854 4.6083058 4.9221213 18 H 6.3283053 5.0068590 6.5306373 5.2611656 5.2365623 19 H 5.4067304 4.3251735 5.2122046 4.9175743 4.5604141 20 O 2.6050456 * 3.0266648 1.3282881 * 4.0145980 3.4137765 21 H 3.4253617 3.9527422 1.9043659 * 4.9577983 4.2344610 11 C 12 O 13 H 14 H 15 S 1 N 3.8528309 2.6290537 * 4.1294429 4.1230535 5.2641538 2 H 4.4331785 1.9762929 * 4.4747276 4.7968184 5.8857061 3 H 4.4823323 3.3063850 4.8511038 4.5364695 5.9195735 4 H 3.9711658 3.3460730 4.3873595 4.3895368 5.0856571 5 C 2.4982786 * 2.4211780 * 2.7036926 * 2.7048383 * 4.1396101 6 H 2.7579332 * 3.0964082 3.0744844 2.5059624 * 4.4565728 7 C 1.5222092 * 3.5172059 2.1359662 * 2.1502585 * 2.7657228 * 8 C 3.0834053 1.2148703 * 2.6879047 * 3.4042847 4.7676554 9 H 2.1660416 * 4.3816049 3.0555439 2.5084093 * 2.9602826 * 10 H 2.1727539 * 3.4850623 2.4995182 * 3.0731801 2.9638007 * 11 C 0.0000000 4.2125564 1.0904586 * 1.0993214 * 1.8209299 * 12 O 4.2125564 0.0000000 3.7741719 4.6079053 5.7995422 13 H 1.0904586 * 3.7741719 0.0000000 1.7587936 * 2.4232072 * 14 H 1.0993214 * 4.6079053 1.7587936 * 0.0000000 2.4368114 * 15 S 1.8209299 * 5.7995422 2.4232072 * 2.4368114 * 0.0000000 16 C 2.7148558 * 6.6108458 2.8385161 * 2.8802767 * 1.8337001 * 17 H 2.8943525 * 6.8183235 3.1340993 2.6271652 * 2.4430742 * 18 H 3.6875022 7.6012324 3.8520002 3.8953809 2.3864799 * 19 H 2.8879221 * 6.2448010 2.5794461 * 3.1706747 2.4520656 * 20 O 2.8251813 * 2.2806541 * 2.1207389 * 2.9846994 * 4.5005144 21 H 3.7080441 2.4283392 * 2.8755703 * 3.8505893 5.2975580 16 C 17 H 18 H 19 H 20 O 1 N 6.5616146 6.6574958 7.4857016 6.6320337 3.6283465 2 H 7.1093634 7.2771966 8.0487264 7.0331516 3.6112460 3 H 7.1732201 7.1375474 8.1103654 7.3154233 4.2332242 4 H 6.5891108 6.7825296 7.4193114 6.7526942 4.3110297 5 C 5.1981418 5.2418396 6.1853758 5.2166270 2.3540751 * 6 H 5.3080044 5.1226871 6.3283053 5.4067304 2.6050456 * 7 C 4.1331485 4.3498648 5.0068590 4.3251735 3.0266648 8 C 5.5098120 5.6466854 6.5306373 5.2122046 1.3282881 * 9 H 4.4915600 4.6083058 5.2611656 4.9175743 4.0145980 10 H 4.4715227 4.9221213 5.2365623 4.5604141 3.4137765 11 C 2.7148558 * 2.8943525 * 3.6875022 2.8879221 * 2.8251813 * 12 O 6.6108458 6.8183235 7.6012324 6.2448010 2.2806541 * 13 H 2.8385161 * 3.1340993 3.8520002 2.5794461 * 2.1207389 * 14 H 2.8802767 * 2.6271652 * 3.8953809 3.1706747 2.9846994 * 15 S 1.8337001 * 2.4430742 * 2.3864799 * 2.4520656 * 4.5005144 16 C 0.0000000 1.0957151 * 1.0885824 * 1.0971947 * 4.7992629 17 H 1.0957151 * 0.0000000 1.7821186 * 1.7974092 * 4.8605666 18 H 1.0885824 * 1.7821186 * 0.0000000 1.7802010 * 5.8512807 19 H 1.0971947 * 1.7974092 * 1.7802010 * 0.0000000 4.3549198 20 O 4.7992629 4.8605666 5.8512807 4.3549198 0.0000000 21 H 5.4110201 5.4818433 6.4394991 4.8154780 0.9559353 * 21 H 1 N 4.3189504 2 H 4.1131152 3 H 4.8965270 4 H 5.0551767 5 C 3.2038152 6 H 3.4253617 7 C 3.9527422 8 C 1.9043659 * 9 H 4.9577983 10 H 4.2344610 11 C 3.7080441 12 O 2.4283392 * 13 H 2.8755703 * 14 H 3.8505893 15 S 5.2975580 16 C 5.4110201 17 H 5.4818433 18 H 6.4394991 19 H 4.8154780 20 O 0.9559353 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 173.8 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 317.0 SECONDS, CPU UTILIZATION IS 54.81% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 46428766 3099 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.71 TOTAL CPU TIME= 175.5 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 348.0 SECONDS, CPU UTILIZATION IS 50.42% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.5866889043 -800.5866889043 0.055443863 0.022930354 2 1 0 -800.5969873481 -0.0102984438 0.037502338 0.011645352 3 2 0 -800.5962435304 0.0007438177 0.020257737 0.014906181 4 3 0 -800.5984038968 -0.0021603664 0.005300807 0.003052595 5 4 0 -800.5985146390 -0.0001107423 0.000841824 0.000511103 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -800.6067433175 -0.0082286785 0.004888262 0.001756044 7 6 0 -800.6067939806 -0.0000506631 0.002298493 0.000554798 8 7 0 -800.6067886531 0.0000053275 0.001423744 0.000987265 9 8 0 -800.6068005677 -0.0000119147 0.000376052 0.000192446 10 9 0 -800.6068010531 -0.0000004853 0.000057636 0.000037043 11 10 0 -800.6068010846 -0.0000000315 0.000034467 0.000013680 12 11 0 -800.6068010862 -0.0000000016 0.000008868 0.000003993 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 28.0 SECONDS ( 2.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6068010862 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2413134428 TOTAL ELECTRON NUMBER = 79.9999737407 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 29.15 TOTAL CPU TIME= 204.6 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 385.0 SECONDS, CPU UTILIZATION IS 53.15% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 204.7 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 385.0 SECONDS, CPU UTILIZATION IS 53.16% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.36 TOTAL CPU TIME= 212.0 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 393.0 SECONDS, CPU UTILIZATION IS 53.95% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.46 TOTAL CPU TIME= 214.5 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 395.0 SECONDS, CPU UTILIZATION IS 54.30% NSERCH= 4 ENERGY= -800.6068011 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 -0.0030276 -0.0069023 -0.0046564 2 H 1.0 0.0047124 0.0022525 0.0040103 3 H 1.0 -0.0022411 -0.0011708 0.0030701 4 H 1.0 0.0007407 0.0002642 -0.0024133 5 C 6.0 -0.0061291 0.0069456 -0.0069810 6 H 1.0 -0.0008615 -0.0016556 0.0001178 7 C 6.0 0.0013983 0.0038912 -0.0022222 8 C 6.0 -0.0102361 0.0005213 0.0123715 9 H 1.0 -0.0001049 -0.0017453 -0.0000101 10 H 1.0 0.0012379 -0.0009677 0.0006736 11 C 6.0 0.0011646 -0.0013318 0.0012895 12 O 8.0 0.0066687 0.0016764 0.0000439 13 H 1.0 0.0066764 0.0006809 -0.0010694 14 H 1.0 0.0022366 0.0008251 -0.0004203 15 S 16.0 0.0021338 -0.0023068 0.0015256 16 C 6.0 -0.0013294 0.0006289 -0.0004227 17 H 1.0 0.0008716 -0.0000606 -0.0013409 18 H 1.0 0.0027390 -0.0001750 -0.0001521 19 H 1.0 0.0008943 0.0020900 0.0001994 20 O 8.0 0.0029605 0.0161575 0.0050755 21 H 1.0 -0.0105052 -0.0196176 -0.0086887 MAXIMUM GRADIENT = 0.0196176 RMS GRADIENT = 0.0049898 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0118532128 PREDICTED ENERGY CHANGE WAS -0.0131190055 RATIO= 0.904 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.669942 TRIM/QA LAMBDA FOR NON-TS MODES = -0.02068249 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.5375136803 -1.5879814104 -0.1386062443 H 1.0 3.2374871382 -1.0452331864 0.3998151055 H 1.0 2.9928938446 -1.9923906602 -0.9595433433 H 1.0 2.1556354079 -2.3244010369 0.4608214852 C 6.0 1.4357856167 -0.6066664211 -0.5240618863 H 1.0 1.3601142247 -0.5864250600 -1.6193440008 C 6.0 0.0967864063 -1.0394467011 0.0760365885 C 6.0 1.9787287374 0.7886934481 -0.1339983903 H 1.0 -0.1390049699 -2.0405751356 -0.2972736160 H 1.0 0.1869716554 -1.0784429968 1.1669544244 C 6.0 -1.0118762476 -0.0669987384 -0.3192368697 O 8.0 2.8994782455 0.8754778114 0.6782174692 H 1.0 -0.7760677140 0.9247080246 0.0680731976 H 1.0 -1.0892899459 -0.0136173657 -1.4093265383 S 16.0 -2.6232861308 -0.5923967623 0.3566588456 C 6.0 -3.6014844527 0.8162225060 -0.2598103819 H 1.0 -3.5778810878 0.8443529579 -1.3522927525 H 1.0 -4.6346100264 0.6812124485 0.0683626056 H 1.0 -3.2170617107 1.7536212368 0.1529091861 O 8.0 1.1092650005 1.7694164855 -0.4765195243 H 1.0 1.5400350107 2.6751226756 -0.1725416245 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0365501 * 1.0221818 * 1.0234542 * 1.5249131 * 2 H 1.0365501 * 0.0000000 1.6747503 * 1.6764234 * 2.0717186 * 3 H 1.0221818 * 1.6747503 * 0.0000000 1.6818647 * 2.1294276 * 4 H 1.0234542 * 1.6764234 * 1.6818647 * 0.0000000 2.1068439 * 5 C 1.5249131 * 2.0717186 * 2.1294276 * 2.1068439 * 0.0000000 6 H 2.1405534 * 2.7950022 * 2.2534519 * 2.8249784 * 1.0980796 * 7 C 2.5107990 * 3.1573513 3.2199327 2.4572396 * 1.5298156 * 8 C 2.4414842 * 2.2875132 * 3.0731879 3.1743446 1.5472446 * 9 H 2.7191485 * 3.5885007 3.2015173 2.4332365 * 2.1418433 * 10 H 2.7366340 * 3.1456717 3.6373744 2.4344757 * 2.1544479 * 11 C 3.8657709 4.4193967 4.4894666 3.9670501 2.5148048 * 12 O 2.6204676 * 1.9699971 * 3.3038851 3.2923833 2.4051244 * 13 H 4.1636698 4.4832292 4.8755032 4.3938416 2.7546373 * 14 H 4.1529576 4.8018980 4.5587359 4.4007630 2.7406947 * 15 S 5.2792358 5.8784000 5.9358107 5.0841695 4.1535450 16 C 6.5941023 7.1184026 7.2016498 6.5975189 5.2410430 17 H 6.6923343 7.2862653 7.1677367 6.7971756 5.2847211 18 H 7.5253861 8.0660020 8.1476107 7.4360722 6.2337230 19 H 6.6608128 7.0395845 7.3371455 6.7521071 5.2610109 20 O 3.6641780 3.6358692 4.2346857 4.3281452 2.3988843 * 21 H 4.3783755 4.1291626 4.9513484 5.0769430 3.3022075 6 H 7 C 8 C 9 H 10 H 1 N 2.1405534 * 2.5107990 * 2.4414842 * 2.7191485 * 2.7366340 * 2 H 2.7950022 * 3.1573513 2.2875132 * 3.5885007 3.1456717 3 H 2.2534519 * 3.2199327 3.0731879 3.2015173 3.6373744 4 H 2.8249784 * 2.4572396 * 3.1743446 2.4332365 * 2.4344757 * 5 C 1.0980796 * 1.5298156 * 1.5472446 * 2.1418433 * 2.1544479 * 6 H 0.0000000 2.1623000 * 2.1165742 * 2.4717971 * 3.0629731 7 C 2.1623000 * 0.0000000 2.6320938 * 1.0941738 * 1.0953337 * 8 C 2.1165742 * 2.6320938 * 0.0000000 3.5378264 2.8963892 * 9 H 2.4717971 * 1.0941738 * 3.5378264 0.0000000 1.7821119 * 10 H 3.0629731 1.0953337 * 2.8963892 * 1.7821119 * 0.0000000 11 C 2.7543458 * 1.5267708 * 3.1161259 2.1580988 * 2.1607916 * 12 O 3.1281928 3.4474105 1.2308557 * 4.3228842 3.3785148 13 H 3.1135467 2.1493817 * 2.7655445 * 3.0548701 2.4794352 * 14 H 2.5242418 * 2.1599552 * 3.4180262 2.4996522 * 3.0659290 15 S 4.4465831 2.7708116 * 4.8297718 2.9489831 * 2.9648556 * 16 C 5.3322803 4.1513261 5.5816992 4.4890378 4.4696549 17 H 5.1480326 4.3694401 5.6888709 4.6110459 4.9211652 18 H 6.3554683 5.0345644 6.6173070 5.2680435 5.2488990 19 H 5.4375764 4.3345965 5.2924134 4.9064268 4.5427215 20 O 2.6303921 * 3.0364689 1.3546607 * 4.0132709 3.4149576 21 H 3.5725764 3.9928415 1.9371507 * 5.0072487 4.2088342 11 C 12 O 13 H 14 H 15 S 1 N 3.8657709 2.6204676 * 4.1636698 4.1529576 5.2792358 2 H 4.4193967 1.9699971 * 4.4832292 4.8018980 5.8784000 3 H 4.4894666 3.3038851 4.8755032 4.5587359 5.9358107 4 H 3.9670501 3.2923833 4.3938416 4.4007630 5.0841695 5 C 2.5148048 * 2.4051244 * 2.7546373 * 2.7406947 * 4.1535450 6 H 2.7543458 * 3.1281928 3.1135467 2.5242418 * 4.4465831 7 C 1.5267708 * 3.4474105 2.1493817 * 2.1599552 * 2.7708116 * 8 C 3.1161259 1.2308557 * 2.7655445 * 3.4180262 4.8297718 9 H 2.1580988 * 4.3228842 3.0548701 2.4996522 * 2.9489831 * 10 H 2.1607916 * 3.3785148 2.4794352 * 3.0659290 2.9648556 * 11 C 0.0000000 4.1451021 1.0904573 * 1.0941380 * 1.8246972 * 12 O 4.1451021 0.0000000 3.7261693 4.5889652 5.7235463 13 H 1.0904573 * 3.7261693 0.0000000 1.7779968 * 2.4077177 * 14 H 1.0941380 * 4.5889652 1.7779968 * 0.0000000 2.4097374 * 15 S 1.8246972 * 5.7235463 2.4077177 * 2.4097374 * 0.0000000 16 C 2.7367283 * 6.5685557 2.8464463 * 2.8846391 * 1.8223925 * 17 H 2.9124126 * 6.7882343 3.1423008 2.6329550 * 2.4281715 * 18 H 3.7194426 7.5612266 3.8662177 3.9032868 2.3980448 * 19 H 2.8983481 * 6.2015438 2.5792918 * 3.1766532 2.4285559 * 20 O 2.8100532 * 2.3102830 * 2.1364908 * 2.9804333 * 4.4949178 21 H 3.7487332 2.4105183 * 2.9131047 * 3.9588268 5.3188325 16 C 17 H 18 H 19 H 20 O 1 N 6.5941023 6.6923343 7.5253861 6.6608128 3.6641780 2 H 7.1184026 7.2862653 8.0660020 7.0395845 3.6358692 3 H 7.2016498 7.1677367 8.1476107 7.3371455 4.2346857 4 H 6.5975189 6.7971756 7.4360722 6.7521071 4.3281452 5 C 5.2410430 5.2847211 6.2337230 5.2610109 2.3988843 * 6 H 5.3322803 5.1480326 6.3554683 5.4375764 2.6303921 * 7 C 4.1513261 4.3694401 5.0345644 4.3345965 3.0364689 8 C 5.5816992 5.6888709 6.6173070 5.2924134 1.3546607 * 9 H 4.4890378 4.6110459 5.2680435 4.9064268 4.0132709 10 H 4.4696549 4.9211652 5.2488990 4.5427215 3.4149576 11 C 2.7367283 * 2.9124126 * 3.7194426 2.8983481 * 2.8100532 * 12 O 6.5685557 6.7882343 7.5612266 6.2015438 2.3102830 * 13 H 2.8464463 * 3.1423008 3.8662177 2.5792918 * 2.1364908 * 14 H 2.8846391 * 2.6329550 * 3.9032868 3.1766532 2.9804333 * 15 S 1.8223925 * 2.4281715 * 2.3980448 * 2.4285559 * 4.4949178 16 C 0.0000000 1.0930993 * 1.0923707 * 1.0939994 * 4.8111020 17 H 1.0930993 * 0.0000000 1.7780755 * 1.7951580 * 4.8571658 18 H 1.0923707 * 1.7780755 * 0.0000000 1.7795089 * 5.8713870 19 H 1.0939994 * 1.7951580 * 1.7795089 * 0.0000000 4.3719027 20 O 4.8111020 4.8571658 5.8713870 4.3719027 0.0000000 21 H 5.4679382 5.5620676 6.4930697 4.8564444 1.0479833 * 21 H 1 N 4.3783755 2 H 4.1291626 3 H 4.9513484 4 H 5.0769430 5 C 3.3022075 6 H 3.5725764 7 C 3.9928415 8 C 1.9371507 * 9 H 5.0072487 10 H 4.2088342 11 C 3.7487332 12 O 2.4105183 * 13 H 2.9131047 * 14 H 3.9588268 15 S 5.3188325 16 C 5.4679382 17 H 5.5620676 18 H 6.4930697 19 H 4.8564444 20 O 1.0479833 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 214.5 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 395.0 SECONDS, CPU UTILIZATION IS 54.31% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 46204959 3083 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.83 TOTAL CPU TIME= 216.3 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 428.0 SECONDS, CPU UTILIZATION IS 50.55% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.5522022511 -800.5522022511 0.114605193 0.032600202 2 1 0 -800.5874408579 -0.0352386068 0.053483591 0.014847056 3 2 0 -800.5861833515 0.0012575064 0.031134804 0.017715378 4 3 0 -800.5898630087 -0.0036796572 0.005482036 0.002720567 5 4 0 -800.5899039190 -0.0000409103 0.002825445 0.001804175 6 5 0 -800.5899345929 -0.0000306740 0.000495338 0.000238714 7 6 0 -800.5899353034 -0.0000007104 0.000104708 0.000084778 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 8 7 0 -800.5986931720 -0.0087578687 0.004707296 0.001381256 9 8 0 -800.5987441903 -0.0000510182 0.002300639 0.000686905 10 9 0 -800.5987395094 0.0000046809 0.001325179 0.001056191 11 10 0 -800.5987501275 -0.0000106181 0.000342263 0.000224197 12 11 0 -800.5987506546 -0.0000005271 0.000088515 0.000055864 13 12 0 -800.5987506920 -0.0000000375 0.000039213 0.000015373 14 13 0 -800.5987506949 -0.0000000029 0.000009040 0.000005751 15 14 0 -800.5987506954 -0.0000000005 0.000001868 0.000000878 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 33.0 SECONDS ( 2.2 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.5987506954 AFTER 15 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.1984741791 TOTAL ELECTRON NUMBER = 79.9997953399 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 34.25 TOTAL CPU TIME= 250.6 ( 4.2 MIN) TOTAL WALL CLOCK TIME= 467.0 SECONDS, CPU UTILIZATION IS 53.66% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 250.6 ( 4.2 MIN) TOTAL WALL CLOCK TIME= 467.0 SECONDS, CPU UTILIZATION IS 53.67% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.47 TOTAL CPU TIME= 258.1 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 475.0 SECONDS, CPU UTILIZATION IS 54.34% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.44 TOTAL CPU TIME= 260.6 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 477.0 SECONDS, CPU UTILIZATION IS 54.62% NSERCH= 5 ENERGY= -800.5987507 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 0.0042711 -0.0076137 0.0016760 2 H 1.0 -0.0022592 -0.0028498 -0.0038951 3 H 1.0 -0.0013387 0.0049141 0.0000546 4 H 1.0 -0.0023502 0.0048135 0.0004702 5 C 6.0 -0.0090353 -0.0096263 0.0247880 6 H 1.0 0.0002328 0.0073709 -0.0009079 7 C 6.0 0.0008899 -0.0077493 -0.0040795 8 C 6.0 0.0201732 -0.0005057 -0.0505545 9 H 1.0 -0.0004259 0.0024328 0.0000034 10 H 1.0 0.0009537 0.0012632 -0.0021605 11 C 6.0 0.0054449 -0.0002459 -0.0016274 12 O 8.0 0.0086091 -0.0040278 0.0305447 13 H 1.0 0.0034656 0.0007613 0.0016387 14 H 1.0 -0.0012072 -0.0017692 0.0021841 15 S 16.0 0.0022422 0.0055911 -0.0033585 16 C 6.0 -0.0002808 -0.0015513 0.0006690 17 H 1.0 0.0008919 -0.0010647 0.0006006 18 H 1.0 -0.0003880 0.0012791 -0.0006846 19 H 1.0 0.0012214 -0.0007364 0.0004017 20 O 8.0 -0.0526189 -0.0312700 -0.0077443 21 H 1.0 0.0215084 0.0405839 0.0119812 MAXIMUM GRADIENT = 0.0526189 RMS GRADIENT = 0.0133674 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0080503908 PREDICTED ENERGY CHANGE WAS -0.0084957773 RATIO= -0.948 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.876162 TRIM/QA LAMBDA FOR NON-TS MODES = -0.04981741 TRIM/QA STEP HAS LENGTH = 0.250000 RADIUS OF STEP TAKEN= 0.25000 CURRENT TRUST RADIUS= 0.25000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 6 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.5368545097 -1.5815699861 -0.1388133705 H 1.0 3.2387275751 -1.0383789687 0.4074780154 H 1.0 3.0009622223 -1.9979836681 -0.9539504260 H 1.0 2.1643404811 -2.3299909099 0.4568256882 C 6.0 1.4309279599 -0.5933363569 -0.5346862981 H 1.0 1.3599324964 -0.5850735025 -1.6247067192 C 6.0 0.0917567613 -1.0331889785 0.0754623837 C 6.0 1.9431202024 0.7774444383 -0.0527446840 H 1.0 -0.1364636952 -2.0394514992 -0.2988021727 H 1.0 0.1794803597 -1.0830798442 1.1678517994 C 6.0 -1.0234560595 -0.0673275845 -0.3202569868 O 8.0 2.9344290859 0.8881423823 0.6212130570 H 1.0 -0.7913632611 0.9279868549 0.0614484661 H 1.0 -1.0915748098 -0.0103354295 -1.4127378845 S 16.0 -2.6317887388 -0.6030717690 0.3577245652 C 6.0 -3.6066684757 0.8158574471 -0.2607007056 H 1.0 -3.5836379609 0.8480853528 -1.3539575758 H 1.0 -4.6386456524 0.6762787092 0.0677479258 H 1.0 -3.2240847998 1.7533830485 0.1554718572 O 8.0 1.1588890515 1.7718668693 -0.4667116062 H 1.0 1.5483954305 2.6579955143 -0.1878615932 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0421692 * 1.0262771 * 1.0264923 * 1.5350552 * 2 H 1.0421692 * 0.0000000 1.6825163 * 1.6807749 * 2.0865943 * 3 H 1.0262771 * 1.6825163 * 0.0000000 1.6734557 * 2.1479814 * 4 H 1.0264923 * 1.6807749 * 1.6734557 * 0.0000000 2.1300138 * 5 C 1.5350552 * 2.0865943 * 2.1479814 * 2.1300138 * 0.0000000 6 H 2.1415017 * 2.8044842 * 2.2669821 * 2.8327700 * 1.0923613 * 7 C 2.5149829 * 3.1644410 3.2332640 2.4744164 * 1.5359464 * 8 C 2.4341071 * 2.2776343 * 3.1039012 3.1567000 1.5406650 * 9 H 2.7169619 * 3.5906676 3.2053674 2.4390749 * 2.1456018 * 10 H 2.7409997 * 3.1526433 3.6468964 2.4494928 * 2.1690103 * 11 C 3.8731981 4.4315627 4.5083193 3.9856680 2.5192590 * 12 O 2.6144187 * 1.9620817 * 3.2886609 3.3130713 2.4065324 * 13 H 4.1731300 4.4975508 4.8963324 4.4166647 2.7583291 * 14 H 4.1541739 4.8084902 4.5727553 4.4132815 2.7338407 * 15 S 5.2838321 5.8868438 5.9492986 5.0985220 4.1595864 16 C 6.5958615 7.1234895 7.2151979 6.6117887 5.2381555 17 H 6.6962847 7.2942494 7.1845024 6.8131022 5.2815503 18 H 7.5251811 8.0689824 8.1583795 7.4477956 6.2301343 19 H 6.6631027 7.0445288 7.3521956 6.7675612 5.2585696 20 O 3.6403083 3.6038060 4.2240275 4.3230881 2.3817666 * 21 H 4.3535471 4.1078993 4.9371028 5.0670523 3.2718871 6 H 7 C 8 C 9 H 10 H 1 N 2.1415017 * 2.5149829 * 2.4341071 * 2.7169619 * 2.7409997 * 2 H 2.8044842 * 3.1644410 2.2776343 * 3.5906676 3.1526433 3 H 2.2669821 * 3.2332640 3.1039012 3.2053674 3.6468964 4 H 2.8327700 * 2.4744164 * 3.1567000 2.4390749 * 2.4494928 * 5 C 1.0923613 * 1.5359464 * 1.5406650 * 2.1456018 * 2.1690103 * 6 H 0.0000000 2.1678681 * 2.1604693 * 2.4723349 * 3.0724356 7 C 2.1678681 * 0.0000000 2.5927547 * 1.0975986 * 1.0970411 * 8 C 2.1604693 * 2.5927547 * 0.0000000 3.5100023 2.8393365 * 9 H 2.4723349 * 1.0975986 * 3.5100023 0.0000000 1.7791968 * 10 H 3.0724356 1.0970411 * 2.8393365 * 1.7791968 * 0.0000000 11 C 2.7658979 * 1.5274756 * 3.0960907 2.1625190 * 2.1663971 * 12 O 3.1134483 3.4742113 1.2038133 * 4.3413842 3.4313661 13 H 3.1241870 2.1508854 * 2.7410040 * 3.0601249 2.4921988 * 14 H 2.5268840 * 2.1589912 * 3.4175360 2.5040771 * 3.0701474 15 S 4.4569268 2.7717094 * 4.7962591 2.9531104 * 2.9647846 * 16 C 5.3376254 4.1485332 5.5538163 4.4940585 4.4700837 17 H 5.1542350 4.3693204 5.6783097 4.6188995 4.9244270 18 H 6.3591157 5.0298157 6.5836460 5.2705969 5.2459422 19 H 5.4452391 4.3319961 5.2626816 4.9117576 4.5447432 20 O 2.6337310 * 3.0497643 1.3323900 * 4.0289304 3.4324568 21 H 3.5521175 3.9769308 1.9262753 * 4.9916998 4.2080319 11 C 12 O 13 H 14 H 15 S 1 N 3.8731981 2.6144187 * 4.1731300 4.1541739 5.2838321 2 H 4.4315627 1.9620817 * 4.4975508 4.8084902 5.8868438 3 H 4.5083193 3.2886609 4.8963324 4.5727553 5.9492986 4 H 3.9856680 3.3130713 4.4166647 4.4132815 5.0985220 5 C 2.5192590 * 2.4065324 * 2.7583291 * 2.7338407 * 4.1595864 6 H 2.7658979 * 3.1134483 3.1241870 2.5268840 * 4.4569268 7 C 1.5274756 * 3.4742113 2.1508854 * 2.1589912 * 2.7717094 * 8 C 3.0960907 1.2038133 * 2.7410040 * 3.4175360 4.7962591 9 H 2.1625190 * 4.3413842 3.0601249 2.5040771 * 2.9531104 * 10 H 2.1663971 * 3.4313661 2.4921988 * 3.0701474 2.9647846 * 11 C 0.0000000 4.1790123 1.0909706 * 1.0960852 * 1.8257642 * 12 O 4.1790123 0.0000000 3.7678180 4.5992310 5.7685290 13 H 1.0909706 * 3.7678180 0.0000000 1.7730767 * 2.4122782 * 14 H 1.0960852 * 4.5992310 1.7730767 * 0.0000000 2.4203579 * 15 S 1.8257642 * 5.7685290 2.4122782 * 2.4203579 * 0.0000000 16 C 2.7306683 * 6.6006783 2.8358943 * 2.8871232 * 1.8292623 * 17 H 2.9087883 * 6.8108811 3.1315422 2.6364218 * 2.4375663 * 18 H 3.7112119 7.5962274 3.8555127 3.9044832 2.3975610 * 19 H 2.8955262 * 6.2364132 2.5706523 * 3.1808149 2.4381551 * 20 O 2.8577466 * 2.2620989 * 2.1896508 * 3.0225483 4.5485456 21 H 3.7495779 2.3891570 * 2.9205404 * 3.9483864 5.3297433 16 C 17 H 18 H 19 H 20 O 1 N 6.5958615 6.6962847 7.5251811 6.6631027 3.6403083 2 H 7.1234895 7.2942494 8.0689824 7.0445288 3.6038060 3 H 7.2151979 7.1845024 8.1583795 7.3521956 4.2240275 4 H 6.6117887 6.8131022 7.4477956 6.7675612 4.3230881 5 C 5.2381555 5.2815503 6.2301343 5.2585696 2.3817666 * 6 H 5.3376254 5.1542350 6.3591157 5.4452391 2.6337310 * 7 C 4.1485332 4.3693204 5.0298157 4.3319961 3.0497643 8 C 5.5538163 5.6783097 6.5836460 5.2626816 1.3323900 * 9 H 4.4940585 4.6188995 5.2705969 4.9117576 4.0289304 10 H 4.4700837 4.9244270 5.2459422 4.5447432 3.4324568 11 C 2.7306683 * 2.9087883 * 3.7112119 2.8955262 * 2.8577466 * 12 O 6.6006783 6.8108811 7.5962274 6.2364132 2.2620989 * 13 H 2.8358943 * 3.1315422 3.8555127 2.5706523 * 2.1896508 * 14 H 2.8871232 * 2.6364218 * 3.9044832 3.1808149 3.0225483 15 S 1.8292623 * 2.4375663 * 2.3975610 * 2.4381551 * 4.5485456 16 C 0.0000000 1.0939742 * 1.0919421 * 1.0947713 * 4.8648672 17 H 1.0939742 * 0.0000000 1.7787089 * 1.7964464 * 4.9124475 18 H 1.0919421 * 1.7787089 * 0.0000000 1.7801212 * 5.9243033 19 H 1.0947713 * 1.7964464 * 1.7801212 * 0.0000000 4.4269531 20 O 4.8648672 4.9124475 5.9243033 4.4269531 0.0000000 21 H 5.4748025 5.5653680 6.5016932 4.8695759 1.0073215 * 21 H 1 N 4.3535471 2 H 4.1078993 3 H 4.9371028 4 H 5.0670523 5 C 3.2718871 6 H 3.5521175 7 C 3.9769308 8 C 1.9262753 * 9 H 4.9916998 10 H 4.2080319 11 C 3.7495779 12 O 2.3891570 * 13 H 2.9205404 * 14 H 3.9483864 15 S 5.3297433 16 C 5.4748025 17 H 5.5653680 18 H 6.5016932 19 H 4.8695759 20 O 1.0073215 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 260.6 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 477.0 SECONDS, CPU UTILIZATION IS 54.63% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 46201571 3084 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.81 TOTAL CPU TIME= 262.4 ( 4.4 MIN) TOTAL WALL CLOCK TIME= 503.0 SECONDS, CPU UTILIZATION IS 52.16% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.5869142001 -800.5869142001 0.072082080 0.024139790 2 1 0 -800.6017249881 -0.0148107880 0.015984771 0.003299203 3 2 0 -800.6015866412 0.0001383469 0.010374225 0.005044075 4 3 0 -800.6020508243 -0.0004641831 0.003544362 0.002170830 5 4 0 -800.6020988353 -0.0000480111 0.000979501 0.000549460 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -800.6097791288 -0.0076802934 0.004676493 0.001605685 7 6 0 -800.6098324959 -0.0000533672 0.002422664 0.000618009 8 7 0 -800.6098301033 0.0000023927 0.001375254 0.000850898 9 8 0 -800.6098396783 -0.0000095750 0.000343286 0.000214840 10 9 0 -800.6098401086 -0.0000004302 0.000098686 0.000066667 11 10 0 -800.6098401499 -0.0000000414 0.000038583 0.000012942 12 11 0 -800.6098401521 -0.0000000021 0.000008985 0.000004987 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 27.8 SECONDS ( 2.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6098401521 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2300009968 TOTAL ELECTRON NUMBER = 79.9998793588 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 29.00 TOTAL CPU TIME= 291.4 ( 4.9 MIN) TOTAL WALL CLOCK TIME= 539.0 SECONDS, CPU UTILIZATION IS 54.06% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 291.4 ( 4.9 MIN) TOTAL WALL CLOCK TIME= 539.0 SECONDS, CPU UTILIZATION IS 54.07% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.42 TOTAL CPU TIME= 298.8 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 546.0 SECONDS, CPU UTILIZATION IS 54.73% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.47 TOTAL CPU TIME= 301.3 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 549.0 SECONDS, CPU UTILIZATION IS 54.89% NSERCH= 6 ENERGY= -800.6098402 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 0.0017568 -0.0050587 0.0012641 2 H 1.0 0.0001783 -0.0012734 -0.0003787 3 H 1.0 -0.0000140 0.0014045 -0.0014110 4 H 1.0 -0.0011713 0.0015663 0.0012154 5 C 6.0 -0.0019639 0.0001701 -0.0009985 6 H 1.0 -0.0013639 0.0007194 0.0008514 7 C 6.0 0.0005798 -0.0007467 0.0002914 8 C 6.0 0.0126153 -0.0035769 0.0067499 9 H 1.0 0.0005213 0.0004222 -0.0007809 10 H 1.0 0.0000498 0.0001608 -0.0008217 11 C 6.0 0.0031379 -0.0002100 -0.0006356 12 O 8.0 -0.0139527 0.0012595 -0.0072466 13 H 1.0 0.0034387 0.0005227 0.0010374 14 H 1.0 -0.0001496 -0.0010232 0.0010077 15 S 16.0 0.0020607 0.0017501 -0.0008451 16 C 6.0 -0.0002025 0.0000793 -0.0002397 17 H 1.0 0.0005595 -0.0005858 -0.0001002 18 H 1.0 0.0000839 0.0007861 -0.0004942 19 H 1.0 0.0010158 0.0000885 0.0003502 20 O 8.0 -0.0145966 -0.0179500 -0.0028266 21 H 1.0 0.0074167 0.0214952 0.0040112 MAXIMUM GRADIENT = 0.0214952 RMS GRADIENT = 0.0050883 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0110894566 PREDICTED ENERGY CHANGE WAS -0.0115708700 RATIO= 0.958 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.849194 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00307698 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 7 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.5360355545 -1.5683341591 -0.1412573882 H 1.0 3.2359949212 -1.0363936457 0.4297339409 H 1.0 3.0140883921 -1.9963956342 -0.9431736680 H 1.0 2.1659451477 -2.3505162815 0.4164268321 C 6.0 1.4298759428 -0.5652796745 -0.5327091131 H 1.0 1.3768871738 -0.5607576271 -1.6242146199 C 6.0 0.0858082007 -1.0072568770 0.0660253407 C 6.0 1.9445260471 0.7895814391 -0.0063331640 H 1.0 -0.1360203704 -2.0230841522 -0.2970859235 H 1.0 0.1731789926 -1.0671011667 1.1611234121 C 6.0 -1.0404448336 -0.0542649015 -0.3304335764 O 8.0 2.9243024521 0.8453034967 0.7447235647 H 1.0 -0.8093492073 0.9530676228 0.0213438539 H 1.0 -1.0998837512 0.0053283412 -1.4260817736 S 16.0 -2.6383142475 -0.6228091660 0.3525052464 C 6.0 -3.6315703355 0.7998741301 -0.2427025547 H 1.0 -3.6133706551 0.8586397282 -1.3371445454 H 1.0 -4.6556135447 0.6289700601 0.0927976828 H 1.0 -3.2633735290 1.7393502593 0.1865320308 O 8.0 1.2202273672 1.7878108292 -0.5260115680 H 1.0 1.6412029651 2.5985194985 -0.2987702741 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0483010 * 1.0270545 * 1.0294598 * 1.5436780 * 2 H 1.0483010 * 0.0000000 1.6898881 * 1.6947277 * 2.1000740 * 3 H 1.0270545 * 1.6898881 * 0.0000000 1.6411161 * 2.1740062 * 4 H 1.0294598 * 1.6947277 * 1.6411161 * 0.0000000 2.1516800 * 5 C 1.5436780 * 2.1000740 * 2.1740062 * 2.1516800 * 0.0000000 6 H 2.1349467 * 2.8109102 * 2.2815129 * 2.8266705 * 1.0928003 * 7 C 2.5221792 * 3.1712473 3.2514155 2.5008192 * 1.5363414 * 8 C 2.4347185 * 2.2786468 * 3.1278270 3.1761559 1.5419420 * 9 H 2.7149517 * 3.5878005 3.2157933 2.4321508 * 2.1523809 * 10 H 2.7441795 * 3.1490816 3.6554645 2.4845209 * 2.1679900 * 11 C 3.8883679 4.4531302 4.5372417 4.0139142 2.5307185 * 12 O 2.6002616 * 1.9331722 * 3.3064048 3.3009315 2.4196879 * 13 H 4.1923150 4.5265382 4.9242566 4.4634217 2.7616087 * 14 H 4.1649846 4.8300187 4.6005289 4.4283722 2.7428803 * 15 S 5.2831539 5.8893569 5.9594613 5.1058757 4.1637826 16 C 6.6074249 7.1405534 7.2439329 6.6310329 5.2503321 17 H 6.7182993 7.3230335 7.2270086 6.8391656 5.3017921 18 H 7.5234795 8.0724498 8.1725216 7.4508884 6.2330308 19 H 6.6844123 7.0714703 7.3917901 6.8012764 5.2778042 20 O 3.6253408 3.5990136 4.2085841 4.3483702 2.3624209 * 21 H 4.2647632 4.0356751 4.8387307 5.0279038 3.1794672 6 H 7 C 8 C 9 H 10 H 1 N 2.1349467 * 2.5221792 * 2.4347185 * 2.7149517 * 2.7441795 * 2 H 2.8109102 * 3.1712473 2.2786468 * 3.5878005 3.1490816 3 H 2.2815129 * 3.2514155 3.1278270 3.2157933 3.6554645 4 H 2.8266705 * 2.5008192 * 3.1761559 2.4321508 * 2.4845209 * 5 C 1.0928003 * 1.5363414 * 1.5419420 * 2.1523809 * 2.1679900 * 6 H 0.0000000 2.1732827 * 2.1824688 * 2.4876814 * 3.0762648 7 C 2.1732827 * 0.0000000 2.5862513 * 1.1013459 * 1.1002067 * 8 C 2.1824688 * 2.5862513 * 0.0000000 3.5105980 2.8192012 * 9 H 2.4876814 * 1.1013459 * 3.5105980 0.0000000 1.7708422 * 10 H 3.0762648 1.1002067 * 2.8192012 * 1.7708422 * 0.0000000 11 C 2.7881711 * 1.5276843 * 3.1188410 2.1668745 * 2.1733528 * 12 O 3.1596471 3.4568281 1.2357803 * 4.3218735 3.3762939 13 H 3.1271647 2.1554989 * 2.7588626 * 3.0679388 2.5190357 * 14 H 2.5483532 * 2.1581422 * 3.4495174 2.5135874 * 3.0764305 15 S 4.4758367 2.7659924 * 4.8089539 2.9401043 * 2.9590122 * 16 C 5.3707114 4.1448689 5.5811134 4.4934308 4.4645763 17 H 5.1961304 4.3742862 5.7154216 4.6344384 4.9282633 18 H 6.3839367 5.0158783 6.6028377 5.2547239 5.2283090 19 H 5.4864669 4.3330579 5.2973084 4.9163133 4.5426745 20 O 2.5973768 * 3.0740556 1.3383333 * 4.0515103 3.4775361 21 H 3.4362330 3.9438499 1.8573587 * 4.9515398 4.2098882 11 C 12 O 13 H 14 H 15 S 1 N 3.8883679 2.6002616 * 4.1923150 4.1649846 5.2831539 2 H 4.4531302 1.9331722 * 4.5265382 4.8300187 5.8893569 3 H 4.5372417 3.3064048 4.9242566 4.6005289 5.9594613 4 H 4.0139142 3.3009315 4.4634217 4.4283722 5.1058757 5 C 2.5307185 * 2.4196879 * 2.7616087 * 2.7428803 * 4.1637826 6 H 2.7881711 * 3.1596471 3.1271647 2.5483532 * 4.4758367 7 C 1.5276843 * 3.4568281 2.1554989 * 2.1581422 * 2.7659924 * 8 C 3.1188410 1.2357803 * 2.7588626 * 3.4495174 4.8089539 9 H 2.1668745 * 4.3218735 3.0679388 2.5135874 * 2.9401043 * 10 H 2.1733528 * 3.3762939 2.5190357 * 3.0764305 2.9590122 * 11 C 0.0000000 4.2052833 1.0917286 * 1.0988764 * 1.8283421 * 12 O 4.2052833 0.0000000 3.8046085 4.6488739 5.7664456 13 H 1.0917286 * 3.8046085 0.0000000 1.7543264 * 2.4368358 * 14 H 1.0988764 * 4.6488739 1.7543264 * 0.0000000 2.4340700 * 15 S 1.8283421 * 5.7664456 2.4368358 * 2.4340700 * 0.0000000 16 C 2.7296853 * 6.6299730 2.8386829 * 2.9053617 * 1.8343549 * 17 H 2.9097782 * 6.8611604 3.1172013 2.6558740 * 2.4495596 * 18 H 3.7034281 7.6109746 3.8605562 3.9165212 2.3882830 * 19 H 2.9027092 * 6.2768011 2.5822012 * 3.2074980 2.4490903 * 20 O 2.9226927 * 2.3252870 * 2.2617637 * 3.0610923 4.6337052 21 H 3.7722013 2.4101846 * 2.9690387 * 3.9381503 5.3958675 16 C 17 H 18 H 19 H 20 O 1 N 6.6074249 6.7182993 7.5234795 6.6844123 3.6253408 2 H 7.1405534 7.3230335 8.0724498 7.0714703 3.5990136 3 H 7.2439329 7.2270086 8.1725216 7.3917901 4.2085841 4 H 6.6310329 6.8391656 7.4508884 6.8012764 4.3483702 5 C 5.2503321 5.3017921 6.2330308 5.2778042 2.3624209 * 6 H 5.3707114 5.1961304 6.3839367 5.4864669 2.5973768 * 7 C 4.1448689 4.3742862 5.0158783 4.3330579 3.0740556 8 C 5.5811134 5.7154216 6.6028377 5.2973084 1.3383333 * 9 H 4.4934308 4.6344384 5.2547239 4.9163133 4.0515103 10 H 4.4645763 4.9282633 5.2283090 4.5426745 3.4775361 11 C 2.7296853 * 2.9097782 * 3.7034281 2.9027092 * 2.9226927 * 12 O 6.6299730 6.8611604 7.6109746 6.2768011 2.3252870 * 13 H 2.8386829 * 3.1172013 3.8605562 2.5822012 * 2.2617637 * 14 H 2.9053617 * 2.6558740 * 3.9165212 3.2074980 3.0610923 15 S 1.8343549 * 2.4495596 * 2.3882830 * 2.4490903 * 4.6337052 16 C 0.0000000 1.0961696 * 1.0910697 * 1.0965521 * 4.9594580 17 H 1.0961696 * 0.0000000 1.7843075 * 1.7943632 * 4.9884833 18 H 1.0910697 * 1.7843075 * 0.0000000 1.7832730 * 6.0209088 19 H 1.0965521 * 1.7943632 * 1.7832730 * 0.0000000 4.5401260 20 O 4.9594580 4.9884833 6.0209088 4.5401260 0.0000000 21 H 5.5713918 5.6316913 6.6092623 5.0028553 0.9413329 * 21 H 1 N 4.2647632 2 H 4.0356751 3 H 4.8387307 4 H 5.0279038 5 C 3.1794672 6 H 3.4362330 7 C 3.9438499 8 C 1.8573587 * 9 H 4.9515398 10 H 4.2098882 11 C 3.7722013 12 O 2.4101846 * 13 H 2.9690387 * 14 H 3.9381503 15 S 5.3958675 16 C 5.5713918 17 H 5.6316913 18 H 6.6092623 19 H 5.0028553 20 O 0.9413329 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 301.3 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 549.0 SECONDS, CPU UTILIZATION IS 54.89% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 45975267 3068 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.75 TOTAL CPU TIME= 303.1 ( 5.1 MIN) TOTAL WALL CLOCK TIME= 580.0 SECONDS, CPU UTILIZATION IS 52.26% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.5871894008 -800.5871894008 0.037707107 0.014957547 2 1 0 -800.5972672309 -0.0100778302 0.026083846 0.008054920 3 2 0 -800.5964505517 0.0008166792 0.015940713 0.012372996 4 3 0 -800.5979003044 -0.0014497527 0.003729391 0.002001495 5 4 0 -800.5979424340 -0.0000421296 0.000944664 0.000744868 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -800.6077454192 -0.0098029853 0.004790591 0.001391541 7 6 0 -800.6077941758 -0.0000487566 0.002723913 0.000664412 8 7 0 -800.6077926503 0.0000015256 0.001455154 0.000887099 9 8 0 -800.6078033638 -0.0000107135 0.000421167 0.000228448 10 9 0 -800.6078040462 -0.0000006824 0.000080834 0.000049309 11 10 0 -800.6078040814 -0.0000000352 0.000036041 0.000011543 12 11 0 -800.6078040842 -0.0000000027 0.000009315 0.000004481 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 27.8 SECONDS ( 2.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6078040842 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2146469247 TOTAL ELECTRON NUMBER = 79.9999929213 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 29.04 TOTAL CPU TIME= 332.1 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 616.0 SECONDS, CPU UTILIZATION IS 53.92% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 332.2 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 617.0 SECONDS, CPU UTILIZATION IS 53.84% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.46 TOTAL CPU TIME= 339.6 ( 5.7 MIN) TOTAL WALL CLOCK TIME= 624.0 SECONDS, CPU UTILIZATION IS 54.43% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.46 TOTAL CPU TIME= 342.1 ( 5.7 MIN) TOTAL WALL CLOCK TIME= 626.0 SECONDS, CPU UTILIZATION IS 54.65% NSERCH= 7 ENERGY= -800.6078041 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 0.0003469 0.0011103 -0.0015035 2 H 1.0 0.0042541 0.0013128 0.0007933 3 H 1.0 0.0002628 -0.0036880 0.0015406 4 H 1.0 0.0001695 -0.0034167 -0.0013832 5 C 6.0 -0.0060924 0.0061483 -0.0043772 6 H 1.0 -0.0008754 -0.0023519 0.0000034 7 C 6.0 0.0000022 0.0040456 -0.0028215 8 C 6.0 -0.0191818 0.0074485 -0.0051637 9 H 1.0 0.0001519 -0.0021346 0.0001887 10 H 1.0 0.0003530 -0.0014244 0.0009245 11 C 6.0 -0.0002668 -0.0001713 0.0035145 12 O 8.0 0.0300137 -0.0063700 0.0228921 13 H 1.0 0.0044210 0.0004240 -0.0026215 14 H 1.0 0.0013131 0.0011412 -0.0001906 15 S 16.0 0.0000839 -0.0035277 0.0015704 16 C 6.0 -0.0007064 0.0004775 -0.0003353 17 H 1.0 0.0007496 0.0007203 -0.0015545 18 H 1.0 0.0010629 -0.0003456 0.0001992 19 H 1.0 0.0011476 0.0016985 -0.0001022 20 O 8.0 -0.0035039 0.0368610 -0.0003485 21 H 1.0 -0.0137053 -0.0379579 -0.0112251 MAXIMUM GRADIENT = 0.0379579 RMS GRADIENT = 0.0091671 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0020360679 PREDICTED ENERGY CHANGE WAS -0.0032934700 RATIO= -0.618 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.699653 TRIM/QA LAMBDA FOR NON-TS MODES = -0.01400848 TRIM/QA STEP HAS LENGTH = 0.250000 RADIUS OF STEP TAKEN= 0.25000 CURRENT TRUST RADIUS= 0.25000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 8 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.5389019429 -1.5784249078 -0.1326980946 H 1.0 3.2245833314 -1.0415990595 0.4458381319 H 1.0 3.0266738821 -1.9859872635 -0.9389937123 H 1.0 2.1639177248 -2.3530329763 0.4307410616 C 6.0 1.4320386674 -0.5836551193 -0.5266555108 H 1.0 1.3814738343 -0.5618863768 -1.6202607217 C 6.0 0.0812595369 -1.0089009077 0.0689015162 C 6.0 1.9647503606 0.7753801387 -0.0332931714 H 1.0 -0.1429179020 -2.0195264474 -0.2992848872 H 1.0 0.1652122857 -1.0595842083 1.1630638674 C 6.0 -1.0407047472 -0.0501298687 -0.3351347824 O 8.0 2.9571255533 0.8622698563 0.6638302317 H 1.0 -0.8205469376 0.9563661924 0.0273241029 H 1.0 -1.1047281150 0.0074864581 -1.4289526459 S 16.0 -2.6426838190 -0.6204960810 0.3428789498 C 6.0 -3.6441036851 0.7960724120 -0.2443075833 H 1.0 -3.6266484902 0.8580489495 -1.3375090834 H 1.0 -4.6704333353 0.6231790318 0.0885074013 H 1.0 -3.2799269941 1.7333477267 0.1895491363 O 8.0 1.2429552567 1.7792751560 -0.5200349703 H 1.0 1.6539343320 2.6260494145 -0.2382155000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0454880 * 1.0267138 * 1.0286372 * 1.5394530 * 2 H 1.0454880 * 0.0000000 1.6878378 * 1.6867419 * 2.0901371 * 3 H 1.0267138 * 1.6878378 * 0.0000000 1.6598928 * 2.1631966 * 4 H 1.0286372 * 1.6867419 * 1.6598928 * 0.0000000 2.1407833 * 5 C 1.5394530 * 2.0901371 * 2.1631966 * 2.1407833 * 0.0000000 6 H 2.1414558 * 2.8099718 * 2.2801033 * 2.8332019 * 1.0949900 * 7 C 2.5308114 * 3.1660125 3.2628233 2.5050118 * 1.5362703 * 8 C 2.4248566 * 2.2623349 * 3.0940467 3.1689058 1.5408326 * 9 H 2.7229542 * 3.5849149 3.2336766 2.4424691 * 2.1433413 * 10 H 2.7536516 * 3.1423697 3.6694456 2.4908091 * 2.1648347 * 11 C 3.8974672 4.4481021 4.5448607 4.0198923 2.5368858 * 12 O 2.6012227 * 1.9348827 * 3.2690136 3.3198918 2.4153355 * 13 H 4.2114926 4.5310151 4.9388584 4.4745835 2.7843672 * 14 H 4.1798841 4.8330486 4.6132938 4.4401079 2.7565874 * 15 S 5.2908064 5.8832603 5.9707102 5.1100707 4.1666306 16 C 6.6242171 7.1436824 7.2609723 6.6412098 5.2678828 17 H 6.7380996 7.3299637 7.2466582 6.8533505 5.3222467 18 H 7.5412537 8.0765376 8.1920063 7.4621254 6.2510030 19 H 6.7030181 7.0763457 7.4081223 6.8111766 5.2994407 20 O 3.6198974 3.5800966 4.1874073 4.3391379 2.3704927 * 21 H 4.2978955 4.0480258 4.8627550 5.0496383 3.2302691 6 H 7 C 8 C 9 H 10 H 1 N 2.1414558 * 2.5308114 * 2.4248566 * 2.7229542 * 2.7536516 * 2 H 2.8099718 * 3.1660125 2.2623349 * 3.5849149 3.1423697 3 H 2.2801033 * 3.2628233 3.0940467 3.2336766 3.6694456 4 H 2.8332019 * 2.5050118 * 3.1689058 2.4424691 * 2.4908091 * 5 C 1.0949900 * 1.5362703 * 1.5408326 * 2.1433413 * 2.1648347 * 6 H 0.0000000 2.1779918 * 2.1556807 * 2.4886667 * 3.0779687 7 C 2.1779918 * 0.0000000 2.5964669 * 1.0987178 * 1.0985482 * 8 C 2.1556807 * 2.5964669 * 0.0000000 3.5106296 2.8349077 * 9 H 2.4886667 * 1.0987178 * 3.5106296 0.0000000 1.7762030 * 10 H 3.0779687 1.0985482 * 2.8349077 * 1.7762030 * 0.0000000 11 C 2.7893355 * 1.5301278 * 3.1313472 2.1646776 * 2.1720574 * 12 O 3.1189695 3.4822156 1.2158698 * 4.3408075 3.4260089 13 H 3.1414204 2.1626970 * 2.7918294 * 3.0694937 2.5150909 * 14 H 2.5577303 * 2.1640649 * 3.4582111 2.5119732 * 3.0773264 15 S 4.4778563 2.7651021 * 4.8289156 2.9357265 * 2.9580031 * 16 C 5.3845825 4.1514286 5.6128601 4.4932084 4.4648678 17 H 5.2132000 4.3831580 5.7420862 4.6362408 4.9303540 18 H 6.3992069 5.0242068 6.6380466 5.2566787 5.2316185 19 H 5.5020150 4.3395920 5.3361036 4.9156738 4.5406150 20 O 2.5905060 * 3.0773867 1.3288006 * 4.0497245 3.4718114 21 H 3.4852860 3.9724666 1.8877438 * 4.9813434 4.2147091 11 C 12 O 13 H 14 H 15 S 1 N 3.8974672 2.6012227 * 4.2114926 4.1798841 5.2908064 2 H 4.4481021 1.9348827 * 4.5310151 4.8330486 5.8832603 3 H 4.5448607 3.2690136 4.9388584 4.6132938 5.9707102 4 H 4.0198923 3.3198918 4.4745835 4.4401079 5.1100707 5 C 2.5368858 * 2.4153355 * 2.7843672 * 2.7565874 * 4.1666306 6 H 2.7893355 * 3.1189695 3.1414204 2.5577303 * 4.4778563 7 C 1.5301278 * 3.4822156 2.1626970 * 2.1640649 * 2.7651021 * 8 C 3.1313472 1.2158698 * 2.7918294 * 3.4582111 4.8289156 9 H 2.1646776 * 4.3408075 3.0694937 2.5119732 * 2.9357265 * 10 H 2.1720574 * 3.4260089 2.5150909 * 3.0773264 2.9580031 * 11 C 0.0000000 4.2205511 1.0921906 * 1.0972038 * 1.8306712 * 12 O 4.2205511 0.0000000 3.8320756 4.6485535 5.8016782 13 H 1.0921906 * 3.8320756 0.0000000 1.7612137 * 2.4302782 * 14 H 1.0972038 * 4.6485535 1.7612137 * 0.0000000 2.4287974 * 15 S 1.8306712 * 5.8016782 2.4302782 * 2.4287974 * 0.0000000 16 C 2.7389768 * 6.6637320 2.8411178 * 2.9109586 * 1.8314737 * 17 H 2.9183297 * 6.8812395 3.1219612 2.6630623 * 2.4449920 * 18 H 3.7158777 7.6529612 3.8647616 3.9237757 2.3923212 * 19 H 2.9103611 * 6.3154211 2.5842925 * 3.2139750 2.4433930 * 20 O 2.9318959 * 2.2761404 * 2.2879734 * 3.0784710 4.6477643 21 H 3.7990010 2.3712681 * 2.9969002 * 3.9855922 5.4165170 16 C 17 H 18 H 19 H 20 O 1 N 6.6242171 6.7380996 7.5412537 6.7030181 3.6198974 2 H 7.1436824 7.3299637 8.0765376 7.0763457 3.5800966 3 H 7.2609723 7.2466582 8.1920063 7.4081223 4.1874073 4 H 6.6412098 6.8533505 7.4621254 6.8111766 4.3391379 5 C 5.2678828 5.3222467 6.2510030 5.2994407 2.3704927 * 6 H 5.3845825 5.2132000 6.3992069 5.5020150 2.5905060 * 7 C 4.1514286 4.3831580 5.0242068 4.3395920 3.0773867 8 C 5.6128601 5.7420862 6.6380466 5.3361036 1.3288006 * 9 H 4.4932084 4.6362408 5.2566787 4.9156738 4.0497245 10 H 4.4648678 4.9303540 5.2316185 4.5406150 3.4718114 11 C 2.7389768 * 2.9183297 * 3.7158777 2.9103611 * 2.9318959 * 12 O 6.6637320 6.8812395 7.6529612 6.3154211 2.2761404 * 13 H 2.8411178 * 3.1219612 3.8647616 2.5842925 * 2.2879734 * 14 H 2.9109586 * 2.6630623 * 3.9237757 3.2139750 3.0784710 15 S 1.8314737 * 2.4449920 * 2.3923212 * 2.4433930 * 4.6477643 16 C 0.0000000 1.0950960 * 1.0927079 * 1.0951444 * 4.9926004 17 H 1.0950960 * 0.0000000 1.7827433 * 1.7939539 * 5.0229436 18 H 1.0927079 * 1.7827433 * 0.0000000 1.7821874 * 6.0559926 19 H 1.0951444 * 1.7939539 * 1.7821874 * 0.0000000 4.5784367 20 O 4.9926004 5.0229436 6.0559926 4.5784367 0.0000000 21 H 5.6051815 5.6761630 6.6419774 5.0321851 0.9825236 * 21 H 1 N 4.2978955 2 H 4.0480258 3 H 4.8627550 4 H 5.0496383 5 C 3.2302691 6 H 3.4852860 7 C 3.9724666 8 C 1.8877438 * 9 H 4.9813434 10 H 4.2147091 11 C 3.7990010 12 O 2.3712681 * 13 H 2.9969002 * 14 H 3.9855922 15 S 5.4165170 16 C 5.6051815 17 H 5.6761630 18 H 6.6419774 19 H 5.0321851 20 O 0.9825236 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 342.1 ( 5.7 MIN) TOTAL WALL CLOCK TIME= 627.0 SECONDS, CPU UTILIZATION IS 54.56% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 45756195 3054 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.67 TOTAL CPU TIME= 343.8 ( 5.7 MIN) TOTAL WALL CLOCK TIME= 657.0 SECONDS, CPU UTILIZATION IS 52.33% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.6001759306 -800.6001759306 0.025482698 0.007896303 2 1 0 -800.6029638666 -0.0027879360 0.020190937 0.005773376 3 2 0 -800.6028298466 0.0001340200 0.010596857 0.007256290 4 3 0 -800.6034174803 -0.0005876337 0.002714234 0.001621053 5 4 0 -800.6034439796 -0.0000264993 0.000539038 0.000384800 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -800.6119910542 -0.0085470746 0.004817034 0.001493769 7 6 0 -800.6120405096 -0.0000494554 0.002152744 0.000609773 8 7 0 -800.6120363325 0.0000041770 0.001222395 0.000865895 9 8 0 -800.6120470301 -0.0000106976 0.000337884 0.000201846 10 9 0 -800.6120475567 -0.0000005266 0.000070197 0.000043682 11 10 0 -800.6120475866 -0.0000000298 0.000032528 0.000011085 12 11 0 -800.6120475885 -0.0000000019 0.000008142 0.000004712 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 27.8 SECONDS ( 2.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6120475885 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2211568803 TOTAL ELECTRON NUMBER = 79.9999751430 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 28.97 TOTAL CPU TIME= 372.8 ( 6.2 MIN) TOTAL WALL CLOCK TIME= 692.0 SECONDS, CPU UTILIZATION IS 53.87% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 372.8 ( 6.2 MIN) TOTAL WALL CLOCK TIME= 692.0 SECONDS, CPU UTILIZATION IS 53.88% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.43 TOTAL CPU TIME= 380.2 ( 6.3 MIN) TOTAL WALL CLOCK TIME= 700.0 SECONDS, CPU UTILIZATION IS 54.32% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.44 TOTAL CPU TIME= 382.7 ( 6.4 MIN) TOTAL WALL CLOCK TIME= 702.0 SECONDS, CPU UTILIZATION IS 54.51% NSERCH= 8 ENERGY= -800.6120476 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 0.0036231 -0.0005800 -0.0018315 2 H 1.0 0.0014111 -0.0001893 0.0008246 3 H 1.0 0.0002800 -0.0012109 -0.0000627 4 H 1.0 -0.0007207 -0.0008940 0.0007172 5 C 6.0 -0.0054634 -0.0000755 0.0001507 6 H 1.0 -0.0004504 0.0008221 -0.0009323 7 C 6.0 -0.0011629 0.0014974 -0.0011515 8 C 6.0 -0.0034133 0.0013104 0.0045886 9 H 1.0 0.0009367 -0.0004022 -0.0006012 10 H 1.0 0.0007055 -0.0003562 0.0000835 11 C 6.0 0.0011362 -0.0000484 0.0014999 12 O 8.0 0.0041748 0.0002421 0.0017091 13 H 1.0 0.0029701 0.0007267 -0.0013681 14 H 1.0 0.0002173 0.0005286 0.0005329 15 S 16.0 0.0000889 -0.0013811 0.0005307 16 C 6.0 0.0000888 0.0003129 -0.0002351 17 H 1.0 0.0006925 0.0003030 -0.0008307 18 H 1.0 -0.0001742 0.0001073 0.0001466 19 H 1.0 0.0009781 0.0006587 -0.0001034 20 O 8.0 -0.0080352 -0.0024756 -0.0035028 21 H 1.0 0.0021171 0.0011040 -0.0001644 MAXIMUM GRADIENT = 0.0080352 RMS GRADIENT = 0.0018918 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0042435043 PREDICTED ENERGY CHANGE WAS -0.0042876231 RATIO= 0.990 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.482123 RADIUS OF STEP TAKEN= 0.48212 CURRENT TRUST RADIUS= 0.50000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 9 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.5210935530 -1.5992551134 -0.1371014606 H 1.0 3.2128050517 -1.0741300471 0.4424411845 H 1.0 3.0119805711 -2.0023451202 -0.9438218615 H 1.0 2.1418376045 -2.3671343278 0.4253862299 C 6.0 1.4418618456 -0.5766851202 -0.5361393754 H 1.0 1.3755274316 -0.5785822406 -1.6282891480 C 6.0 0.0872030341 -0.9730467209 0.0805261518 C 6.0 2.0159679091 0.7753573166 -0.0652075994 H 1.0 -0.1625517874 -1.9873794665 -0.2579695381 H 1.0 0.1734510715 -0.9984633605 1.1756159252 C 6.0 -1.0358858250 -0.0158472304 -0.3389461228 O 8.0 3.0406445287 0.8356925811 0.5877372394 H 1.0 -0.8311796046 0.9900797650 0.0355689735 H 1.0 -1.1015143923 0.0322671016 -1.4312955220 S 16.0 -2.6305648956 -0.6013457668 0.3530920415 C 6.0 -3.6771866545 0.7667469642 -0.2594913925 H 1.0 -3.6626856076 0.8074175892 -1.3514195699 H 1.0 -4.7002238043 0.5569892347 0.0704709143 H 1.0 -3.3486530877 1.7195396015 0.1662520710 O 8.0 1.2963799155 1.8025863539 -0.4620180752 H 1.0 1.6918258251 2.6417901263 -0.1600973301 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0440741 * 1.0267665 * 1.0246297 * 1.5393576 * 2 H 1.0440741 * 0.0000000 1.6803687 * 1.6790242 * 2.0835813 * 3 H 1.0267665 * 1.6803687 * 0.0000000 1.6628141 * 2.1596260 * 4 H 1.0246297 * 1.6790242 * 1.6628141 * 0.0000000 2.1494664 * 5 C 1.5393576 * 2.0835813 * 2.1596260 * 2.1494664 * 0.0000000 6 H 2.1395643 * 2.8123088 * 2.2745494 * 2.8290869 * 1.0941641 * 7 C 2.5225625 * 3.1481087 3.2654353 2.5067772 * 1.5402855 * 8 C 2.4288073 * 2.2606924 * 3.0789016 3.1830456 1.5425282 * 9 H 2.7142590 * 3.5661791 3.2478105 2.4333926 * 2.1544327 * 10 H 2.7560121 * 3.1274500 3.6819893 2.5121008 * 2.1718354 * 11 C 3.8987208 4.4476851 4.5494253 4.0262490 2.5480694 * 12 O 2.5931245 * 1.9230634 * 3.2250508 3.3305123 2.4112270 * 13 H 4.2393638 4.5585435 4.9682686 4.5012971 2.8192765 * 14 H 4.1785274 4.8320137 4.6149884 4.4411402 2.7642160 * 15 S 5.2702654 5.8631460 5.9567696 5.0891120 4.1684530 16 C 6.6356328 7.1661373 7.2719418 6.6446454 5.2996228 17 H 6.7457962 7.3505462 7.2534179 6.8503510 5.3513388 18 H 7.5392241 8.0879502 8.1888387 7.4491790 6.2752219 19 H 6.7498405 7.1367782 7.4526741 6.8493461 5.3586412 20 O 3.6301542 3.5729860 4.2015383 4.3461311 2.3848672 * 21 H 4.3214209 4.0601100 4.8913214 5.0630649 3.2499958 6 H 7 C 8 C 9 H 10 H 1 N 2.1395643 * 2.5225625 * 2.4288073 * 2.7142590 * 2.7560121 * 2 H 2.8123088 * 3.1481087 2.2606924 * 3.5661791 3.1274500 3 H 2.2745494 * 3.2654353 3.0789016 3.2478105 3.6819893 4 H 2.8290869 * 2.5067772 * 3.1830456 2.4333926 * 2.5121008 * 5 C 1.0941641 * 1.5402855 * 1.5425282 * 2.1544327 * 2.1718354 * 6 H 0.0000000 2.1761047 * 2.1648419 * 2.4956308 * 3.0794758 7 C 2.1761047 * 0.0000000 2.6073529 * 1.0981019 * 1.0987749 * 8 C 2.1648419 * 2.6073529 * 0.0000000 3.5236089 2.8427014 * 9 H 2.4956308 * 1.0981019 * 3.5236089 0.0000000 1.7737024 * 10 H 3.0794758 1.0987749 * 2.8427014 * 1.7737024 * 0.0000000 11 C 2.7917718 * 1.5341175 * 3.1646088 2.1578250 * 2.1729999 * 12 O 3.1118421 3.5002311 1.2165276 * 4.3526340 3.4540596 13 H 3.1778421 2.1677900 * 2.8570108 * 3.0656959 2.5026573 * 14 H 2.5588434 * 2.1700944 * 3.4838305 2.5174028 * 3.0795989 15 S 4.4693585 2.7565769 * 4.8642115 2.8957856 * 2.9490259 * 16 C 5.4049457 4.1609042 5.6964752 4.4651845 4.4724614 17 H 5.2327089 4.3911487 5.8225832 4.6105813 4.9358950 18 H 6.4101530 5.0259891 6.7211104 5.2126915 5.2338786 19 H 5.5515425 4.3660597 5.4519916 4.9063688 4.5619703 20 O 2.6526244 * 3.0758092 1.3154714 * 4.0661970 3.4334667 21 H 3.5533688 3.9622922 1.8967455 * 4.9877356 4.1642571 11 C 12 O 13 H 14 H 15 S 1 N 3.8987208 2.5931245 * 4.2393638 4.1785274 5.2702654 2 H 4.4476851 1.9230634 * 4.5585435 4.8320137 5.8631460 3 H 4.5494253 3.2250508 4.9682686 4.6149884 5.9567696 4 H 4.0262490 3.3305123 4.5012971 4.4411402 5.0891120 5 C 2.5480694 * 2.4112270 * 2.8192765 * 2.7642160 * 4.1684530 6 H 2.7917718 * 3.1118421 3.1778421 2.5588434 * 4.4693585 7 C 1.5341175 * 3.5002311 2.1677900 * 2.1700944 * 2.7565769 * 8 C 3.1646088 1.2165276 * 2.8570108 * 3.4838305 4.8642115 9 H 2.1578250 * 4.3526340 3.0656959 2.5174028 * 2.8957856 * 10 H 2.1729999 * 3.4540596 2.5026573 * 3.0795989 2.9490259 * 11 C 0.0000000 4.2663757 1.0927284 * 1.0953763 * 1.8343191 * 12 O 4.2663757 0.0000000 3.9140449 4.6775492 5.8551476 13 H 1.0927284 * 3.9140449 0.0000000 1.7726188 * 2.4230649 * 14 H 1.0953763 * 4.6775492 1.7726188 * 0.0000000 2.4338241 * 15 S 1.8343191 * 5.8551476 2.4230649 * 2.4338241 * 0.0000000 16 C 2.7559457 * 6.7713961 2.8699642 * 2.9234694 * 1.8282104 * 17 H 2.9330777 * 6.9782350 3.1582478 2.6770948 * 2.4403375 * 18 H 3.7313720 7.7631361 3.8933647 3.9346341 2.3885357 * 19 H 2.9352487 * 6.4638966 2.6242832 * 3.2324417 2.4366101 * 20 O 2.9599512 * 2.2537366 * 2.3311519 * 3.1342345 4.6759159 21 H 3.8125364 2.3749856 * 3.0219181 4.0284370 5.4281079 16 C 17 H 18 H 19 H 20 O 1 N 6.6356328 6.7457962 7.5392241 6.7498405 3.6301542 2 H 7.1661373 7.3505462 8.0879502 7.1367782 3.5729860 3 H 7.2719418 7.2534179 8.1888387 7.4526741 4.2015383 4 H 6.6446454 6.8503510 7.4491790 6.8493461 4.3461311 5 C 5.2996228 5.3513388 6.2752219 5.3586412 2.3848672 * 6 H 5.4049457 5.2327089 6.4101530 5.5515425 2.6526244 * 7 C 4.1609042 4.3911487 5.0259891 4.3660597 3.0758092 8 C 5.6964752 5.8225832 6.7211104 5.4519916 1.3154714 * 9 H 4.4651845 4.6105813 5.2126915 4.9063688 4.0661970 10 H 4.4724614 4.9358950 5.2338786 4.5619703 3.4334667 11 C 2.7559457 * 2.9330777 * 3.7313720 2.9352487 * 2.9599512 * 12 O 6.7713961 6.9782350 7.7631361 6.4638966 2.2537366 * 13 H 2.8699642 * 3.1582478 3.8933647 2.6242832 * 2.3311519 * 14 H 2.9234694 * 2.6770948 * 3.9346341 3.2324417 3.1342345 15 S 1.8282104 * 2.4403375 * 2.3885357 * 2.4366101 * 4.6759159 16 C 0.0000000 1.0927816 * 1.0952070 * 1.0940775 * 5.0843234 17 H 1.0927816 * 0.0000000 1.7779124 * 1.7983076 * 5.1355357 18 H 1.0952070 * 1.7779124 * 0.0000000 1.7853405 * 6.1477079 19 H 1.0940775 * 1.7983076 * 1.7853405 * 0.0000000 4.6880648 20 O 5.0843234 5.1355357 6.1477079 4.6880648 0.0000000 21 H 5.6878784 5.7840266 6.7273959 5.1345377 0.9756006 * 21 H 1 N 4.3214209 2 H 4.0601100 3 H 4.8913214 4 H 5.0630649 5 C 3.2499958 6 H 3.5533688 7 C 3.9622922 8 C 1.8967455 * 9 H 4.9877356 10 H 4.1642571 11 C 3.8125364 12 O 2.3749856 * 13 H 3.0219181 14 H 4.0284370 15 S 5.4281079 16 C 5.6878784 17 H 5.7840266 18 H 6.7273959 19 H 5.1345377 20 O 0.9756006 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 382.7 ( 6.4 MIN) TOTAL WALL CLOCK TIME= 702.0 SECONDS, CPU UTILIZATION IS 54.51% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 45396715 3030 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.71 TOTAL CPU TIME= 384.4 ( 6.4 MIN) TOTAL WALL CLOCK TIME= 734.0 SECONDS, CPU UTILIZATION IS 52.37% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.5987637388 -800.5987637388 0.027708425 0.010898542 2 1 0 -800.6041567033 -0.0053929645 0.005080525 0.002079145 3 2 0 -800.6041544601 0.0000022432 0.004970390 0.002711736 4 3 0 -800.6042354972 -0.0000810372 0.001654816 0.001144182 5 4 0 -800.6042468050 -0.0000113077 0.000447736 0.000176222 6 5 0 -800.6042475287 -0.0000007237 0.000061580 0.000039102 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 7 6 0 -800.6128211725 -0.0085736438 0.005709243 0.001808235 8 7 0 -800.6128657770 -0.0000446045 0.002232666 0.000506985 9 8 0 -800.6128623010 0.0000034760 0.001042011 0.000720104 10 9 0 -800.6128707831 -0.0000084821 0.000319032 0.000203466 11 10 0 -800.6128712070 -0.0000004239 0.000060495 0.000043482 12 11 0 -800.6128712308 -0.0000000238 0.000030325 0.000009724 13 12 0 -800.6128712323 -0.0000000015 0.000005952 0.000004609 14 13 0 -800.6128712326 -0.0000000003 0.000001297 0.000000750 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 31.8 SECONDS ( 2.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6128712326 AFTER 14 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2282882199 TOTAL ELECTRON NUMBER = 80.0001020083 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 33.06 TOTAL CPU TIME= 417.5 ( 7.0 MIN) TOTAL WALL CLOCK TIME= 771.0 SECONDS, CPU UTILIZATION IS 54.15% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 417.5 ( 7.0 MIN) TOTAL WALL CLOCK TIME= 771.0 SECONDS, CPU UTILIZATION IS 54.15% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.40 TOTAL CPU TIME= 424.9 ( 7.1 MIN) TOTAL WALL CLOCK TIME= 779.0 SECONDS, CPU UTILIZATION IS 54.55% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.42 TOTAL CPU TIME= 427.3 ( 7.1 MIN) TOTAL WALL CLOCK TIME= 781.0 SECONDS, CPU UTILIZATION IS 54.72% NSERCH= 9 ENERGY= -800.6128712 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 0.0000704 -0.0049707 0.0007623 2 H 1.0 -0.0002116 -0.0016163 0.0006189 3 H 1.0 0.0006163 -0.0002127 -0.0004606 4 H 1.0 0.0019510 0.0014265 0.0002870 5 C 6.0 -0.0015059 0.0023935 -0.0004860 6 H 1.0 -0.0006356 0.0001501 -0.0002682 7 C 6.0 0.0005942 -0.0019961 -0.0005243 8 C 6.0 -0.0095401 0.0035650 -0.0042747 9 H 1.0 -0.0007819 0.0000127 0.0002111 10 H 1.0 0.0002367 -0.0005470 0.0004242 11 C 6.0 0.0014118 0.0005258 -0.0030466 12 O 8.0 0.0013168 0.0029812 0.0002903 13 H 1.0 0.0016436 0.0005494 0.0007782 14 H 1.0 0.0000962 -0.0001151 0.0012093 15 S 16.0 -0.0004785 0.0007319 0.0008342 16 C 6.0 0.0017572 0.0011314 -0.0016769 17 H 1.0 0.0001038 -0.0005605 0.0005803 18 H 1.0 -0.0017193 -0.0004820 0.0000034 19 H 1.0 0.0012491 -0.0002566 0.0005745 20 O 8.0 0.0072497 -0.0013166 0.0065253 21 H 1.0 -0.0034240 -0.0013937 -0.0023616 MAXIMUM GRADIENT = 0.0095401 RMS GRADIENT = 0.0022864 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0008236441 PREDICTED ENERGY CHANGE WAS -0.0009182096 RATIO= 0.897 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.514542 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00007805 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 10 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.5131779282 -1.6103809507 -0.1281054824 H 1.0 3.1992811332 -1.0962922896 0.4657876783 H 1.0 3.0237986902 -1.9974188233 -0.9331236504 H 1.0 2.1148053932 -2.3952689511 0.4005534228 C 6.0 1.4535750408 -0.5730757945 -0.5397155644 H 1.0 1.3853971537 -0.5788558415 -1.6309504690 C 6.0 0.0869380405 -0.9292224138 0.0854289791 C 6.0 2.0725683241 0.7668672587 -0.0776074820 H 1.0 -0.1727064966 -1.9460837888 -0.2427726355 H 1.0 0.1663078573 -0.9440017787 1.1804675617 C 6.0 -1.0405415358 0.0235155697 -0.3437891902 O 8.0 3.0986952311 0.8022397459 0.5741244366 H 1.0 -0.8505726296 1.0357536173 0.0226701438 H 1.0 -1.1063244872 0.0651078684 -1.4377471935 S 16.0 -2.6285185303 -0.6030642227 0.3405559990 C 6.0 -3.7299204668 0.7275175571 -0.2568146887 H 1.0 -3.7227228362 0.7784001174 -1.3488890527 H 1.0 -4.7428774021 0.4830307927 0.0842800237 H 1.0 -3.4385953293 1.6959289430 0.1641273076 O 8.0 1.3805905097 1.8141959997 -0.4869829589 H 1.0 1.7977770942 2.6353595045 -0.1262034493 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0429448 * 1.0288761 * 1.0267571 * 1.5388902 * 2 H 1.0429448 * 0.0000000 1.6732531 * 1.6934236 * 2.0814135 * 3 H 1.0288761 * 1.6732531 * 0.0000000 1.6623020 * 2.1561830 * 4 H 1.0267571 * 1.6934236 * 1.6623020 * 0.0000000 2.1544650 * 5 C 1.5388902 * 2.0814135 * 2.1561830 * 2.1544650 * 0.0000000 6 H 2.1434730 * 2.8203238 * 2.2767615 * 2.8210638 * 1.0933779 * 7 C 2.5290737 * 3.1399466 3.2868896 2.5220709 * 1.5444555 * 8 C 2.4182630 * 2.2441309 * 3.0459850 3.1983632 1.5466557 * 9 H 2.7092102 * 3.5488736 3.2706062 2.4183355 * 2.1489806 * 10 H 2.7684334 * 3.1197575 3.7070486 2.5516828 * 2.1802919 * 11 C 3.9172770 4.4593139 4.5771555 4.0448459 2.5719498 * 12 O 2.5800574 * 1.9042789 * 3.1804865 3.3499594 2.4163098 * 13 H 4.2824735 4.5981832 5.0124276 4.5506240 2.8659564 * 14 H 4.1980021 4.8487663 4.6439831 4.4506720 2.7869024 * 15 S 5.2603586 5.8499749 5.9594609 5.0709683 4.1760346 16 C 6.6677292 7.2015465 7.3140546 6.6591853 5.3516541 17 H 6.7884494 7.3974092 7.3070914 6.8709141 5.4106662 18 H 7.5549864 8.1066449 8.2163859 7.4439540 6.3167044 19 H 6.8147406 7.2075587 7.5237832 6.9017430 5.4384840 20 O 3.6248137 3.5617902 4.1746356 4.3642167 2.3889693 * 21 H 4.3055910 4.0298750 4.8597206 5.0680571 3.2532329 6 H 7 C 8 C 9 H 10 H 1 N 2.1434730 * 2.5290737 * 2.4182630 * 2.7092102 * 2.7684334 * 2 H 2.8203238 * 3.1399466 2.2441309 * 3.5488736 3.1197575 3 H 2.2767615 * 3.2868896 3.0459850 3.2706062 3.7070486 4 H 2.8210638 * 2.5220709 * 3.1983632 2.4183355 * 2.5516828 * 5 C 1.0933779 * 1.5444555 * 1.5466557 * 2.1489806 * 2.1802919 * 6 H 0.0000000 2.1805300 * 2.1670370 * 2.4948020 * 3.0860301 7 C 2.1805300 * 0.0000000 2.6164917 * 1.0996084 * 1.0980107 * 8 C 2.1670370 * 2.6164917 * 0.0000000 3.5254279 2.8537089 * 9 H 2.4948020 * 1.0996084 * 3.5254279 0.0000000 1.7733335 * 10 H 3.0860301 1.0980107 * 2.8537089 * 1.7733335 * 0.0000000 11 C 2.8115501 * 1.5372534 * 3.2116783 2.1546841 * 2.1716201 * 12 O 3.1153123 3.5081998 1.2161176 * 4.3500198 3.4663969 13 H 3.2157403 2.1780716 * 2.9371940 * 3.0694163 2.5087790 * 14 H 2.5808319 * 2.1754617 * 3.5281448 2.5188288 * 3.0810621 15 S 4.4720178 2.7468479 * 4.9144471 2.8591933 * 2.9381532 * 16 C 5.4553950 4.1749643 5.8053889 4.4499565 4.4766452 17 H 5.2928813 4.4143809 5.9331012 4.6096553 4.9486233 18 H 6.4517725 5.0320550 6.8232742 5.1859448 5.2285896 19 H 5.6274198 4.3962482 5.5941502 4.9087528 4.5823039 20 O 2.6524294 * 3.0866708 1.3203481 * 4.0757913 3.4442022 21 H 3.5728841 3.9595458 1.8892155 * 4.9885886 4.1449859 11 C 12 O 13 H 14 H 15 S 1 N 3.9172770 2.5800574 * 4.2824735 4.1980021 5.2603586 2 H 4.4593139 1.9042789 * 4.5981832 4.8487663 5.8499749 3 H 4.5771555 3.1804865 5.0124276 4.6439831 5.9594609 4 H 4.0448459 3.3499594 4.5506240 4.4506720 5.0709683 5 C 2.5719498 * 2.4163098 * 2.8659564 * 2.7869024 * 4.1760346 6 H 2.8115501 * 3.1153123 3.2157403 2.5808319 * 4.4720178 7 C 1.5372534 * 3.5081998 2.1780716 * 2.1754617 * 2.7468479 * 8 C 3.2116783 1.2161176 * 2.9371940 * 3.5281448 4.9144471 9 H 2.1546841 * 4.3500198 3.0694163 2.5188288 * 2.8591933 * 10 H 2.1716201 * 3.4663969 2.5087790 * 3.0810621 2.9381532 * 11 C 0.0000000 4.3107143 1.0931635 * 1.0967230 * 1.8391850 * 12 O 4.3107143 0.0000000 3.9944145 4.7194472 5.9017295 13 H 1.0931635 * 3.9944145 0.0000000 1.7721120 * 2.4388249 * 14 H 1.0967230 * 4.7194472 1.7721120 * 0.0000000 2.4343153 * 15 S 1.8391850 * 5.9017295 2.4388249 * 2.4343153 * 0.0000000 16 C 2.7813562 * 6.8793921 2.9092551 * 2.9523963 * 1.8276722 * 17 H 2.9621230 * 7.0873333 3.1932197 2.7133415 * 2.4413012 * 18 H 3.7552215 7.8633392 3.9318361 3.9643087 2.3907725 * 19 H 2.9674244 * 6.6108204 2.6746407 * 3.2657414 2.4439151 * 20 O 3.0147838 2.2587360 * 2.4173969 * 3.1855938 4.7540428 21 H 3.8633049 2.3543949 * 3.0975246 4.0939158 5.5043025 16 C 17 H 18 H 19 H 20 O 1 N 6.6677292 6.7884494 7.5549864 6.8147406 3.6248137 2 H 7.2015465 7.3974092 8.1066449 7.2075587 3.5617902 3 H 7.3140546 7.3070914 8.2163859 7.5237832 4.1746356 4 H 6.6591853 6.8709141 7.4439540 6.9017430 4.3642167 5 C 5.3516541 5.4106662 6.3167044 5.4384840 2.3889693 * 6 H 5.4553950 5.2928813 6.4517725 5.6274198 2.6524294 * 7 C 4.1749643 4.4143809 5.0320550 4.3962482 3.0866708 8 C 5.8053889 5.9331012 6.8232742 5.5941502 1.3203481 * 9 H 4.4499565 4.6096553 5.1859448 4.9087528 4.0757913 10 H 4.4766452 4.9486233 5.2285896 4.5823039 3.4442022 11 C 2.7813562 * 2.9621230 * 3.7552215 2.9674244 * 3.0147838 12 O 6.8793921 7.0873333 7.8633392 6.6108204 2.2587360 * 13 H 2.9092551 * 3.1932197 3.9318361 2.6746407 * 2.4173969 * 14 H 2.9523963 * 2.7133415 * 3.9643087 3.2657414 3.1855938 15 S 1.8276722 * 2.4413012 * 2.3907725 * 2.4439151 * 4.7540428 16 C 0.0000000 1.0932828 * 1.0964493 * 1.0953918 * 5.2298346 17 H 1.0932828 * 0.0000000 1.7837971 * 1.7921512 * 5.2782158 18 H 1.0964493 * 1.7837971 * 0.0000000 1.7828767 * 6.2924718 19 H 1.0953918 * 1.7921512 * 1.7828767 * 0.0000000 4.8644099 20 O 5.2298346 5.2782158 6.2924718 4.8644099 0.0000000 21 H 5.8491333 5.9514013 6.8889029 5.3278906 0.9891997 * 21 H 1 N 4.3055910 2 H 4.0298750 3 H 4.8597206 4 H 5.0680571 5 C 3.2532329 6 H 3.5728841 7 C 3.9595458 8 C 1.8892155 * 9 H 4.9885886 10 H 4.1449859 11 C 3.8633049 12 O 2.3543949 * 13 H 3.0975246 14 H 4.0939158 15 S 5.5043025 16 C 5.8491333 17 H 5.9514013 18 H 6.8889029 19 H 5.3278906 20 O 0.9891997 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 427.4 ( 7.1 MIN) TOTAL WALL CLOCK TIME= 781.0 SECONDS, CPU UTILIZATION IS 54.72% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 44825375 2990 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.66 TOTAL CPU TIME= 429.0 ( 7.2 MIN) TOTAL WALL CLOCK TIME= 810.0 SECONDS, CPU UTILIZATION IS 52.96% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.6013020230 -800.6013020230 0.015129814 0.010781679 2 1 0 -800.6037001906 -0.0023981676 0.013520023 0.004429106 3 2 0 -800.6034257208 0.0002744699 0.008464674 0.006798966 4 3 0 -800.6038870359 -0.0004613151 0.001294884 0.000877929 5 4 0 -800.6038955308 -0.0000084949 0.000188930 0.000146873 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -800.6135601834 -0.0096646526 0.006465083 0.001592786 7 6 0 -800.6136025604 -0.0000423770 0.002605575 0.000439681 8 7 0 -800.6135992098 0.0000033506 0.001110540 0.000712984 9 8 0 -800.6136075384 -0.0000083287 0.000352381 0.000215833 10 9 0 -800.6136079918 -0.0000004534 0.000056749 0.000036501 11 10 0 -800.6136080129 -0.0000000210 0.000026415 0.000009133 12 11 0 -800.6136080145 -0.0000000016 0.000004331 0.000003924 13 12 0 -800.6136080147 -0.0000000002 0.000001233 0.000000894 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 30.8 SECONDS ( 2.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6136080147 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2135749045 TOTAL ELECTRON NUMBER = 80.0001122681 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 31.99 TOTAL CPU TIME= 461.0 ( 7.7 MIN) TOTAL WALL CLOCK TIME= 849.0 SECONDS, CPU UTILIZATION IS 54.30% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 461.1 ( 7.7 MIN) TOTAL WALL CLOCK TIME= 849.0 SECONDS, CPU UTILIZATION IS 54.31% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.32 TOTAL CPU TIME= 468.4 ( 7.8 MIN) TOTAL WALL CLOCK TIME= 857.0 SECONDS, CPU UTILIZATION IS 54.65% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.42 TOTAL CPU TIME= 470.8 ( 7.8 MIN) TOTAL WALL CLOCK TIME= 859.0 SECONDS, CPU UTILIZATION IS 54.81% NSERCH= 10 ENERGY= -800.6136080 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 0.0010687 -0.0009050 0.0050629 2 H 1.0 -0.0001814 -0.0011977 -0.0013773 3 H 1.0 0.0015617 -0.0005642 -0.0013929 4 H 1.0 0.0008245 -0.0007369 0.0000421 5 C 6.0 -0.0021654 -0.0010468 -0.0035372 6 H 1.0 -0.0005569 0.0006636 0.0001012 7 C 6.0 0.0002889 -0.0006493 0.0009956 8 C 6.0 -0.0034579 0.0032555 -0.0001397 9 H 1.0 -0.0006771 -0.0006061 -0.0004133 10 H 1.0 -0.0006692 -0.0005679 0.0002328 11 C 6.0 0.0010674 0.0012803 -0.0005676 12 O 8.0 0.0019835 0.0021860 -0.0004716 13 H 1.0 0.0012147 0.0006353 -0.0001880 14 H 1.0 -0.0004128 -0.0000497 0.0003402 15 S 16.0 -0.0012575 -0.0001230 -0.0000205 16 C 6.0 0.0011694 -0.0012657 -0.0009522 17 H 1.0 0.0008172 0.0002607 0.0003533 18 H 1.0 -0.0025690 -0.0000041 0.0007120 19 H 1.0 0.0006439 0.0008965 0.0000358 20 O 8.0 -0.0012678 -0.0079988 -0.0028917 21 H 1.0 0.0025747 0.0065376 0.0040762 MAXIMUM GRADIENT = 0.0079988 RMS GRADIENT = 0.0019947 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0007367822 PREDICTED ENERGY CHANGE WAS -0.0007580824 RATIO= 0.972 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.262675 RADIUS OF STEP TAKEN= 0.26268 CURRENT TRUST RADIUS= 0.50000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 11 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.5102443898 -1.6161151290 -0.1391356291 H 1.0 3.1884219141 -1.1133154085 0.4796581739 H 1.0 3.0222265560 -1.9887287052 -0.9448573140 H 1.0 2.0977659735 -2.4045794906 0.3775800212 C 6.0 1.4596289914 -0.5692464812 -0.5374612550 H 1.0 1.3921719472 -0.5697631103 -1.6292470498 C 6.0 0.0876620538 -0.9064820417 0.0883764989 C 6.0 2.0981730181 0.7590639384 -0.0697209145 H 1.0 -0.1725865393 -1.9255420334 -0.2332441869 H 1.0 0.1703192116 -0.9129416343 1.1834496872 C 6.0 -1.0415685222 0.0415385330 -0.3462394619 O 8.0 3.1070897468 0.7780988806 0.6029790117 H 1.0 -0.8560558612 1.0571535560 0.0142607423 H 1.0 -1.1047674553 0.0813848889 -1.4412044124 S 16.0 -2.6215584324 -0.5960487221 0.3454371259 C 6.0 -3.7502367441 0.7105187771 -0.2570332866 H 1.0 -3.7670513499 0.7376838021 -1.3504133523 H 1.0 -4.7516679770 0.4541551225 0.1041659788 H 1.0 -3.4740644399 1.6917368841 0.1407231704 O 8.0 1.4166559735 1.8185030395 -0.4840874006 H 1.0 1.8493302279 2.6271774538 -0.1386924119 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0467273 * 1.0247702 * 1.0289847 * 1.5357050 * 2 H 1.0467273 * 0.0000000 1.6802422 * 1.6933143 * 2.0782848 * 3 H 1.0247702 * 1.6802422 * 0.0000000 1.6662532 * 2.1500262 * 4 H 1.0289847 * 1.6933143 * 1.6662532 * 0.0000000 2.1477818 * 5 C 1.5357050 * 2.0782848 * 2.1500262 * 2.1477818 * 0.0000000 6 H 2.1366728 * 2.8230204 * 2.2669210 * 2.8092292 * 1.0938679 * 7 C 2.5346096 * 3.1321866 3.2940095 2.5235793 * 1.5452165 * 8 C 2.4116585 * 2.2352325 * 3.0282178 3.1951085 1.5462626 * 9 H 2.7022552 * 3.5304843 3.2737160 2.3993923 * 2.1438781 * 10 H 2.7782971 * 3.1055460 3.7175777 2.5669944 * 2.1776089 * 11 C 3.9250583 4.4619069 4.5820038 4.0450994 2.5817849 * 12 O 2.5766682 * 1.8971745 * 3.1714877 3.3464878 2.4145539 * 13 H 4.3013804 4.6136028 5.0237815 4.5651572 2.8830488 * 14 H 4.2006190 4.8526793 4.6436850 4.4434464 2.7957471 * 15 S 5.2545929 5.8345053 5.9545551 5.0540914 4.1756818 16 C 6.6798764 7.2120780 7.3229296 6.6562532 5.3720704 17 H 6.8126357 7.4265718 7.3274890 6.8742899 5.4485911 18 H 7.5551695 8.1020359 8.2159338 7.4271034 6.3276573 19 H 6.8434025 7.2368446 7.5449393 6.9196245 5.4693062 20 O 3.6209846 3.5585839 4.1575449 4.3635774 2.3887326 * 21 H 4.2944545 4.0207973 4.8303393 5.0642705 3.2446894 6 H 7 C 8 C 9 H 10 H 1 N 2.1366728 * 2.5346096 * 2.4116585 * 2.7022552 * 2.7782971 * 2 H 2.8230204 * 3.1321866 2.2352325 * 3.5304843 3.1055460 3 H 2.2669210 * 3.2940095 3.0282178 3.2737160 3.7175777 4 H 2.8092292 * 2.5235793 * 3.1951085 2.3993923 * 2.5669944 * 5 C 1.0938679 * 1.5452165 * 1.5462626 * 2.1438781 * 2.1776089 * 6 H 0.0000000 2.1829696 * 2.1671042 * 2.4970842 * 3.0857671 7 C 2.1829696 * 0.0000000 2.6155673 * 1.0998420 * 1.0982073 * 8 C 2.1671042 * 2.6155673 * 0.0000000 3.5199713 2.8430018 * 9 H 2.4970842 * 1.0998420 * 3.5199713 0.0000000 1.7748142 * 10 H 3.0857671 1.0982073 * 2.8430018 * 1.7748142 * 0.0000000 11 C 2.8183135 * 1.5371388 * 3.2325349 2.1534399 * 2.1724763 * 12 O 3.1209787 3.4956505 1.2127656 * 4.3318841 3.4381951 13 H 3.2252913 2.1798994 * 2.9704172 * 3.0699938 2.5103234 * 14 H 2.5872882 * 2.1765539 * 3.5495131 2.5210880 * 3.0827488 15 S 4.4732650 2.7390372 * 4.9279358 2.8460302 * 2.9321096 * 16 C 5.4741629 4.1789313 5.8516100 4.4439806 4.4812246 17 H 5.3296107 4.4308253 6.0034563 4.6109669 4.9646665 18 H 6.4652841 5.0269969 6.8588284 5.1715366 5.2210885 19 H 5.6504366 4.4090109 5.6536710 4.9116509 4.5992566 20 O 2.6487365 * 3.0853660 1.3261132 * 4.0751058 3.4343595 21 H 3.5568491 3.9549696 1.8858759 * 4.9824033 4.1351639 11 C 12 O 13 H 14 H 15 S 1 N 3.9250583 2.5766682 * 4.3013804 4.2006190 5.2545929 2 H 4.4619069 1.8971745 * 4.6136028 4.8526793 5.8345053 3 H 4.5820038 3.1714877 5.0237815 4.6436850 5.9545551 4 H 4.0450994 3.3464878 4.5651572 4.4434464 5.0540914 5 C 2.5817849 * 2.4145539 * 2.8830488 * 2.7957471 * 4.1756818 6 H 2.8183135 * 3.1209787 3.2252913 2.5872882 * 4.4732650 7 C 1.5371388 * 3.4956505 2.1798994 * 2.1765539 * 2.7390372 * 8 C 3.2325349 1.2127656 * 2.9704172 * 3.5495131 4.9279358 9 H 2.1534399 * 4.3318841 3.0699938 2.5210880 * 2.8460302 * 10 H 2.1724763 * 3.4381951 2.5103234 * 3.0827488 2.9321096 * 11 C 0.0000000 4.3191321 1.0935489 * 1.0975109 * 1.8388317 * 12 O 4.3191321 0.0000000 4.0163396 4.7332692 5.8967804 13 H 1.0935489 * 4.0163396 0.0000000 1.7698477 * 2.4412609 * 14 H 1.0975109 * 4.7332692 1.7698477 * 0.0000000 2.4396023 * 15 S 1.8388317 * 5.8967804 2.4412609 * 2.4396023 * 0.0000000 16 C 2.7914827 * 6.9113758 2.9274629 * 2.9659026 * 1.8286618 * 17 H 2.9868445 * 7.1464111 3.2308344 2.7434881 * 2.4427250 * 18 H 3.7600473 7.8812326 3.9430298 3.9783176 2.3871545 * 19 H 2.9794838 * 6.6603307 2.6967865 * 3.2725062 2.4500280 * 20 O 3.0363584 2.2631219 * 2.4481060 * 3.2079945 4.7775880 21 H 3.8840572 2.3560830 * 3.1316902 4.1114828 5.5328486 16 C 17 H 18 H 19 H 20 O 1 N 6.6798764 6.8126357 7.5551695 6.8434025 3.6209846 2 H 7.2120780 7.4265718 8.1020359 7.2368446 3.5585839 3 H 7.3229296 7.3274890 8.2159338 7.5449393 4.1575449 4 H 6.6562532 6.8742899 7.4271034 6.9196245 4.3635774 5 C 5.3720704 5.4485911 6.3276573 5.4693062 2.3887326 * 6 H 5.4741629 5.3296107 6.4652841 5.6504366 2.6487365 * 7 C 4.1789313 4.4308253 5.0269969 4.4090109 3.0853660 8 C 5.8516100 6.0034563 6.8588284 5.6536710 1.3261132 * 9 H 4.4439806 4.6109669 5.1715366 4.9116509 4.0751058 10 H 4.4812246 4.9646665 5.2210885 4.5992566 3.4343595 11 C 2.7914827 * 2.9868445 * 3.7600473 2.9794838 * 3.0363584 12 O 6.9113758 7.1464111 7.8812326 6.6603307 2.2631219 * 13 H 2.9274629 * 3.2308344 3.9430298 2.6967865 * 2.4481060 * 14 H 2.9659026 * 2.7434881 * 3.9783176 3.2725062 3.2079945 15 S 1.8286618 * 2.4427250 * 2.3871545 * 2.4500280 * 4.7775880 16 C 0.0000000 1.0938467 * 1.0950122 * 1.0941985 * 5.2892309 17 H 1.0938467 * 0.0000000 1.7792300 * 1.7943095 * 5.3655859 18 H 1.0950122 * 1.7792300 * 0.0000000 1.7791053 * 6.3447386 19 H 1.0941985 * 1.7943095 * 1.7791053 * 0.0000000 4.9320994 20 O 5.2892309 5.3655859 6.3447386 4.9320994 0.0000000 21 H 5.9196905 6.0483217 6.9537172 5.4121764 0.9800301 * 21 H 1 N 4.2944545 2 H 4.0207973 3 H 4.8303393 4 H 5.0642705 5 C 3.2446894 6 H 3.5568491 7 C 3.9549696 8 C 1.8858759 * 9 H 4.9824033 10 H 4.1351639 11 C 3.8840572 12 O 2.3560830 * 13 H 3.1316902 14 H 4.1114828 15 S 5.5328486 16 C 5.9196905 17 H 6.0483217 18 H 6.9537172 19 H 5.4121764 20 O 0.9800301 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 470.8 ( 7.8 MIN) TOTAL WALL CLOCK TIME= 859.0 SECONDS, CPU UTILIZATION IS 54.81% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 44672353 2982 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.72 TOTAL CPU TIME= 472.5 ( 7.9 MIN) TOTAL WALL CLOCK TIME= 887.0 SECONDS, CPU UTILIZATION IS 53.27% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.6023244554 -800.6023244554 0.012154851 0.005165832 2 1 0 -800.6035048122 -0.0011803568 0.004937401 0.001162369 3 2 0 -800.6034751803 0.0000296319 0.004111824 0.002255642 4 3 0 -800.6035329773 -0.0000577970 0.000666387 0.000652259 5 4 0 -800.6035361074 -0.0000031301 0.000227025 0.000106093 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -800.6139355163 -0.0103994089 0.006436589 0.001472520 7 6 0 -800.6139785029 -0.0000429866 0.002408983 0.000488142 8 7 0 -800.6139748652 0.0000036377 0.001050916 0.000762063 9 8 0 -800.6139830644 -0.0000081993 0.000348705 0.000174857 10 9 0 -800.6139834444 -0.0000003800 0.000064181 0.000042509 11 10 0 -800.6139834689 -0.0000000244 0.000029486 0.000012265 12 11 0 -800.6139834706 -0.0000000017 0.000004859 0.000004137 13 12 0 -800.6139834709 -0.0000000003 0.000001064 0.000001033 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 30.8 SECONDS ( 2.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6139834709 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2159490826 TOTAL ELECTRON NUMBER = 80.0001130735 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 32.02 TOTAL CPU TIME= 504.5 ( 8.4 MIN) TOTAL WALL CLOCK TIME= 928.0 SECONDS, CPU UTILIZATION IS 54.37% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 504.6 ( 8.4 MIN) TOTAL WALL CLOCK TIME= 928.0 SECONDS, CPU UTILIZATION IS 54.37% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.41 TOTAL CPU TIME= 512.0 ( 8.5 MIN) TOTAL WALL CLOCK TIME= 935.0 SECONDS, CPU UTILIZATION IS 54.76% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.36 TOTAL CPU TIME= 514.4 ( 8.6 MIN) TOTAL WALL CLOCK TIME= 938.0 SECONDS, CPU UTILIZATION IS 54.84% NSERCH= 11 ENERGY= -800.6139835 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 0.0039737 -0.0011962 -0.0026182 2 H 1.0 0.0004271 0.0002124 0.0010988 3 H 1.0 -0.0004495 0.0008375 0.0004510 4 H 1.0 -0.0005441 -0.0011058 0.0016949 5 C 6.0 -0.0029029 -0.0031114 -0.0006849 6 H 1.0 0.0000860 0.0003264 -0.0002089 7 C 6.0 -0.0012269 0.0007323 0.0006140 8 C 6.0 0.0055152 0.0001875 0.0018381 9 H 1.0 -0.0002659 -0.0006230 -0.0007821 10 H 1.0 -0.0002449 -0.0003269 0.0003472 11 C 6.0 0.0001210 0.0003154 0.0003065 12 O 8.0 -0.0022409 0.0013354 -0.0016379 13 H 1.0 0.0010167 0.0007732 -0.0005501 14 H 1.0 -0.0000789 0.0004883 -0.0001194 15 S 16.0 -0.0008334 -0.0008237 0.0000020 16 C 6.0 0.0011450 -0.0001309 0.0002855 17 H 1.0 0.0002879 -0.0000919 -0.0000396 18 H 1.0 -0.0016146 0.0002325 0.0002028 19 H 1.0 -0.0001918 0.0004900 -0.0002279 20 O 8.0 -0.0019401 0.0017226 -0.0006273 21 H 1.0 -0.0000387 -0.0002435 0.0006556 MAXIMUM GRADIENT = 0.0055152 RMS GRADIENT = 0.0013379 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0003754561 PREDICTED ENERGY CHANGE WAS -0.0003453552 RATIO= 1.087 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.266890 RADIUS OF STEP TAKEN= 0.26689 CURRENT TRUST RADIUS= 0.50000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 12 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.4979942796 -1.6207508392 -0.1507360020 H 1.0 3.1908222609 -1.1266122539 0.4557710076 H 1.0 2.9979049814 -2.0040999378 -0.9584833938 H 1.0 2.0825060579 -2.4043370123 0.3646522250 C 6.0 1.4667923111 -0.5569830088 -0.5404252068 H 1.0 1.3943033892 -0.5579454642 -1.6314027232 C 6.0 0.0928836945 -0.8842891614 0.0918459091 C 6.0 2.1125250529 0.7557442730 -0.0547377750 H 1.0 -0.1714344908 -1.9083033927 -0.2090024948 H 1.0 0.1789841448 -0.8738341499 1.1877233475 C 6.0 -1.0392984170 0.0571474799 -0.3518179845 O 8.0 3.1122263598 0.7486500400 0.6379638252 H 1.0 -0.8616971220 1.0759810482 0.0056383016 H 1.0 -1.1042073688 0.0835365960 -1.4467538699 S 16.0 -2.6091953723 -0.5813065055 0.3587421287 C 6.0 -3.7655995958 0.6939542439 -0.2651625388 H 1.0 -3.8043753400 0.6925693635 -1.3587795830 H 1.0 -4.7525312829 0.4238545168 0.1222158790 H 1.0 -3.5002818937 1.6868593429 0.1101060518 O 8.0 1.4487809447 1.8266466179 -0.4735038534 H 1.0 1.8930300889 2.6277703232 -0.1285595149 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0450045 * 1.0243647 * 1.0257986 * 1.5319390 * 2 H 1.0450045 * 0.0000000 1.6755051 * 1.6938855 * 2.0710296 * 3 H 1.0243647 * 1.6755051 * 0.0000000 1.6579604 * 2.1478422 * 4 H 1.0257986 * 1.6938855 * 1.6579604 * 0.0000000 2.1473205 * 5 C 1.5319390 * 2.0710296 * 2.1478422 * 2.1473205 * 0.0000000 6 H 2.1307423 * 2.8119666 * 2.2617960 * 2.8048209 * 1.0933835 * 7 C 2.5270098 * 3.1286395 3.2857749 2.5186437 * 1.5474240 * 8 C 2.4094670 * 2.2285893 * 3.0360161 3.1879308 1.5414655 * 9 H 2.6855039 * 3.5153571 3.2581607 2.3781037 * 2.1493475 * 10 H 2.7797780 * 3.1097942 3.7188733 2.5774563 * 2.1783806 * 11 C 3.9202317 4.4662521 4.5733790 4.0395419 2.5871258 * 12 O 2.5716510 * 1.8857307 * 3.1842339 3.3281152 2.4084708 * 13 H 4.3109561 4.6343230 5.0311985 4.5727275 2.8959662 * 14 H 4.1904791 4.8509113 4.6286024 4.4301072 2.8003100 * 15 S 5.2367355 5.8264035 5.9328744 5.0334419 4.1740591 16 C 6.6785898 7.2267567 7.3147238 6.6480384 5.3868858 17 H 6.8213402 7.4521678 7.3282522 6.8714204 5.4787128 18 H 7.5382382 8.1001279 8.1934203 7.4010255 6.3309653 19 H 6.8547531 7.2667724 7.5492713 6.9260525 5.4890660 20 O 3.6179520 3.5524636 4.1604819 4.3595109 2.3846369 * 21 H 4.2914340 4.0151084 4.8336057 5.0597691 3.2394391 6 H 7 C 8 C 9 H 10 H 1 N 2.1307423 * 2.5270098 * 2.4094670 * 2.6855039 * 2.7797780 * 2 H 2.8119666 * 3.1286395 2.2285893 * 3.5153571 3.1097942 3 H 2.2617960 * 3.2857749 3.0360161 3.2581607 3.7188733 4 H 2.8048209 * 2.5186437 * 3.1879308 2.3781037 * 2.5774563 * 5 C 1.0933835 * 1.5474240 * 1.5414655 * 2.1493475 * 2.1783806 * 6 H 0.0000000 2.1839824 * 2.1742804 * 2.5096263 * 3.0861397 7 C 2.1839824 * 0.0000000 2.6057912 * 1.0995358 * 1.0993043 * 8 C 2.1742804 * 2.6057912 * 0.0000000 3.5124662 2.8174130 * 9 H 2.5096263 * 1.0995358 * 3.5124662 0.0000000 1.7730660 * 10 H 3.0861397 1.0993043 * 2.8174130 * 1.7730660 * 0.0000000 11 C 2.8174624 * 1.5378482 * 3.2419570 2.1532722 * 2.1728154 * 12 O 3.1318486 3.4757971 1.2162601 * 4.3080369 3.3968515 13 H 3.2309685 2.1820439 * 2.9920218 * 3.0705841 2.5064161 * 14 H 2.5861459 * 2.1764657 * 3.5688849 2.5237908 * 3.0827925 15 S 4.4709311 2.7320804 * 4.9247654 2.8330077 * 2.9234786 * 16 C 5.4825600 4.1840412 5.8822144 4.4376707 4.4864885 17 H 5.3539118 4.4474066 6.0592265 4.6135437 4.9805070 18 H 6.4670461 5.0189848 6.8753518 5.1512245 5.2095246 19 H 5.6594140 4.4183681 5.6919022 4.9100153 4.6103589 20 O 2.6514104 * 3.0833830 1.3276871 * 4.0798175 3.4153559 21 H 3.5575344 3.9526785 1.8862951 * 4.9844207 4.1148254 11 C 12 O 13 H 14 H 15 S 1 N 3.9202317 2.5716510 * 4.3109561 4.1904791 5.2367355 2 H 4.4662521 1.8857307 * 4.6343230 4.8509113 5.8264035 3 H 4.5733790 3.1842339 5.0311985 4.6286024 5.9328744 4 H 4.0395419 3.3281152 4.5727275 4.4301072 5.0334419 5 C 2.5871258 * 2.4084708 * 2.8959662 * 2.8003100 * 4.1740591 6 H 2.8174624 * 3.1318486 3.2309685 2.5861459 * 4.4709311 7 C 1.5378482 * 3.4757971 2.1820439 * 2.1764657 * 2.7320804 * 8 C 3.2419570 1.2162601 * 2.9920218 * 3.5688849 4.9247654 9 H 2.1532722 * 4.3080369 3.0705841 2.5237908 * 2.8330077 * 10 H 2.1728154 * 3.3968515 2.5064161 * 3.0827925 2.9234786 * 11 C 0.0000000 4.3235404 1.0942299 * 1.0971755 * 1.8376876 * 12 O 4.3235404 0.0000000 4.0372081 4.7504460 5.8805966 13 H 1.0942299 * 4.0372081 0.0000000 1.7757253 * 2.4341394 * 14 H 1.0971755 * 4.7504460 1.7757253 * 0.0000000 2.4427077 * 15 S 1.8376876 * 5.8805966 2.4341394 * 2.4427077 * 0.0000000 16 C 2.8010266 * 6.9370829 2.9414158 * 2.9751935 * 1.8310701 * 17 H 3.0105453 7.1992714 3.2661898 2.7693984 * 2.4497134 * 18 H 3.7612871 7.8883395 3.9468278 3.9859440 2.3791137 * 19 H 2.9876034 * 6.6995624 2.7103903 * 3.2765271 2.4495778 * 20 O 3.0555644 2.2725509 * 2.4761633 * 3.2408945 4.7914552 21 H 3.9059566 2.3675073 * 3.1645823 4.1465882 5.5502857 16 C 17 H 18 H 19 H 20 O 1 N 6.6785898 6.8213402 7.5382382 6.8547531 3.6179520 2 H 7.2267567 7.4521678 8.1001279 7.2667724 3.5524636 3 H 7.3147238 7.3282522 8.1934203 7.5492713 4.1604819 4 H 6.6480384 6.8714204 7.4010255 6.9260525 4.3595109 5 C 5.3868858 5.4787128 6.3309653 5.4890660 2.3846369 * 6 H 5.4825600 5.3539118 6.4670461 5.6594140 2.6514104 * 7 C 4.1840412 4.4474066 5.0189848 4.4183681 3.0833830 8 C 5.8822144 6.0592265 6.8753518 5.6919022 1.3276871 * 9 H 4.4376707 4.6135437 5.1512245 4.9100153 4.0798175 10 H 4.4864885 4.9805070 5.2095246 4.6103589 3.4153559 11 C 2.8010266 * 3.0105453 3.7612871 2.9876034 * 3.0555644 12 O 6.9370829 7.1992714 7.8883395 6.6995624 2.2725509 * 13 H 2.9414158 * 3.2661898 3.9468278 2.7103903 * 2.4761633 * 14 H 2.9751935 * 2.7693984 * 3.9859440 3.2765271 3.2408945 15 S 1.8310701 * 2.4497134 * 2.3791137 * 2.4495778 * 4.7914552 16 C 0.0000000 1.0943051 * 1.0940978 * 1.0941118 * 5.3400527 17 H 1.0943051 * 0.0000000 1.7789196 * 1.7996417 * 5.4466040 18 H 1.0940978 * 1.7789196 * 0.0000000 1.7786108 * 6.3858422 19 H 1.0941118 * 1.7996417 * 1.7786108 * 0.0000000 4.9853148 20 O 5.3400527 5.4466040 6.3858422 4.9853148 0.0000000 21 H 5.9815044 6.1415692 7.0059702 5.4799716 0.9788478 * 21 H 1 N 4.2914340 2 H 4.0151084 3 H 4.8336057 4 H 5.0597691 5 C 3.2394391 6 H 3.5575344 7 C 3.9526785 8 C 1.8862951 * 9 H 4.9844207 10 H 4.1148254 11 C 3.9059566 12 O 2.3675073 * 13 H 3.1645823 14 H 4.1465882 15 S 5.5502857 16 C 5.9815044 17 H 6.1415692 18 H 7.0059702 19 H 5.4799716 20 O 0.9788478 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 514.4 ( 8.6 MIN) TOTAL WALL CLOCK TIME= 938.0 SECONDS, CPU UTILIZATION IS 54.84% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 44617770 2979 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.70 TOTAL CPU TIME= 516.1 ( 8.6 MIN) TOTAL WALL CLOCK TIME= 967.0 SECONDS, CPU UTILIZATION IS 53.37% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.6019256502 -800.6019256502 0.011196787 0.006102758 2 1 0 -800.6032720103 -0.0013463602 0.003469947 0.000843051 3 2 0 -800.6032725709 -0.0000005606 0.002108768 0.001031166 4 3 0 -800.6032984011 -0.0000258303 0.000591448 0.000345567 5 4 0 -800.6032992976 -0.0000008965 0.000288475 0.000170219 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -800.6141341865 -0.0108348889 0.006440752 0.001638328 7 6 0 -800.6141779784 -0.0000437919 0.002513312 0.000475192 8 7 0 -800.6141735616 0.0000044168 0.001210747 0.000770849 9 8 0 -800.6141828161 -0.0000092545 0.000393689 0.000163597 10 9 0 -800.6141832289 -0.0000004128 0.000054855 0.000034505 11 10 0 -800.6141832499 -0.0000000210 0.000026335 0.000010109 12 11 0 -800.6141832516 -0.0000000017 0.000004270 0.000003572 13 12 0 -800.6141832518 -0.0000000002 0.000001164 0.000001029 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 30.7 SECONDS ( 2.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6141832518 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2163282655 TOTAL ELECTRON NUMBER = 80.0001217889 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 31.92 TOTAL CPU TIME= 548.0 ( 9.1 MIN) TOTAL WALL CLOCK TIME= 1004.0 SECONDS, CPU UTILIZATION IS 54.58% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 548.1 ( 9.1 MIN) TOTAL WALL CLOCK TIME= 1004.0 SECONDS, CPU UTILIZATION IS 54.59% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.42 TOTAL CPU TIME= 555.5 ( 9.3 MIN) TOTAL WALL CLOCK TIME= 1012.0 SECONDS, CPU UTILIZATION IS 54.89% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.42 TOTAL CPU TIME= 557.9 ( 9.3 MIN) TOTAL WALL CLOCK TIME= 1014.0 SECONDS, CPU UTILIZATION IS 55.02% NSERCH= 12 ENERGY= -800.6141833 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 0.0010109 -0.0015740 0.0002423 2 H 1.0 -0.0000196 0.0001621 -0.0011533 3 H 1.0 -0.0003980 0.0005874 0.0013057 4 H 1.0 0.0008400 0.0000194 -0.0005394 5 C 6.0 0.0006444 -0.0000684 -0.0009147 6 H 1.0 0.0000828 -0.0008636 -0.0000480 7 C 6.0 -0.0009745 -0.0001812 -0.0002714 8 C 6.0 0.0017563 -0.0003545 0.0003382 9 H 1.0 -0.0005405 -0.0005670 -0.0001137 10 H 1.0 -0.0002798 -0.0002945 0.0010113 11 C 6.0 -0.0003741 0.0002348 -0.0009953 12 O 8.0 0.0021776 -0.0008098 0.0018587 13 H 1.0 0.0002558 0.0009208 0.0005650 14 H 1.0 0.0001872 0.0001132 -0.0001215 15 S 16.0 0.0002048 -0.0007022 0.0008615 16 C 6.0 0.0002871 0.0010039 -0.0006153 17 H 1.0 -0.0002347 -0.0002500 -0.0005183 18 H 1.0 -0.0007076 -0.0001894 0.0002770 19 H 1.0 -0.0000462 0.0003265 0.0003518 20 O 8.0 -0.0037246 0.0037709 -0.0013927 21 H 1.0 -0.0001472 -0.0012843 -0.0001278 MAXIMUM GRADIENT = 0.0037709 RMS GRADIENT = 0.0010028 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001997810 PREDICTED ENERGY CHANGE WAS -0.0002068548 RATIO= 0.966 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.135141 RADIUS OF STEP TAKEN= 0.13514 CURRENT TRUST RADIUS= 0.50000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 13 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.4918336448 -1.6205207933 -0.1495209027 H 1.0 3.1779853311 -1.1368461668 0.4766351221 H 1.0 2.9996483252 -2.0021924107 -0.9558389610 H 1.0 2.0676675302 -2.4093784049 0.3543786779 C 6.0 1.4704732555 -0.5516872773 -0.5414866774 H 1.0 1.4009116907 -0.5471102261 -1.6325534608 C 6.0 0.0957371817 -0.8743714090 0.0905789692 C 6.0 2.1200449331 0.7543846536 -0.0529825159 H 1.0 -0.1662993312 -1.9013041276 -0.2009225825 H 1.0 0.1807144270 -0.8511375054 1.1862932258 C 6.0 -1.0400963826 0.0593196603 -0.3606649099 O 8.0 3.1180577913 0.7399931743 0.6424475222 H 1.0 -0.8686607891 1.0813806909 -0.0108457630 H 1.0 -1.1053259767 0.0775940509 -1.4562756086 S 16.0 -2.6076746592 -0.5889372153 0.3456319839 C 6.0 -3.7744556705 0.6850013623 -0.2595856282 H 1.0 -3.8164268710 0.7009511694 -1.3528486104 H 1.0 -4.7555702209 0.4083214124 0.1325651638 H 1.0 -3.5108491465 1.6755977617 0.1216506352 O 8.0 1.4685291016 1.8271255571 -0.4759744323 H 1.0 1.9138885179 2.6280681632 -0.1353875120 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0472901 * 1.0264978 * 1.0276809 * 1.5294507 * 2 H 1.0472901 * 0.0000000 1.6830360 * 1.6932485 * 2.0723369 * 3 H 1.0264978 * 1.6830360 * 0.0000000 1.6586316 * 2.1480292 * 4 H 1.0276809 * 1.6932485 * 1.6586316 * 0.0000000 2.1471451 * 5 C 1.5294507 * 2.0723369 * 2.1480292 * 2.1471451 * 0.0000000 6 H 2.1311280 * 2.8203645 * 2.2652076 * 2.8036593 * 1.0932916 * 7 C 2.5210444 * 3.1174005 3.2862852 2.5128363 * 1.5471042 * 8 C 2.4057686 * 2.2308041 * 3.0311003 3.1903108 1.5383119 * 9 H 2.6734159 * 3.4968157 3.2562711 2.3573517 * 2.1485982 * 10 H 2.7780608 * 3.0933601 3.7229083 2.5847221 * 2.1767801 * 11 C 3.9167557 4.4636417 4.5742323 4.0328593 2.5901710 * 12 O 2.5673716 * 1.8851024 * 3.1761805 3.3323932 2.4051348 * 13 H 4.3142120 4.6404216 5.0363926 4.5761132 2.9017303 * 14 H 4.1869749 4.8536342 4.6289051 4.4194331 2.8049199 * 15 S 5.2263109 5.8130222 5.9273255 5.0172609 4.1736863 16 C 6.6778686 7.2247896 7.3208103 6.6394685 5.3961233 17 H 6.8287173 7.4596456 7.3432611 6.8710510 5.4935166 18 H 7.5313104 8.0899463 8.1938157 7.3854727 6.3355805 19 H 6.8534759 7.2647341 7.5547139 6.9181675 5.4967375 20 O 3.6110926 3.5517368 4.1518998 4.3584882 2.3797156 * 21 H 4.2877416 4.0183445 4.8261090 5.0635350 3.2361054 6 H 7 C 8 C 9 H 10 H 1 N 2.1311280 * 2.5210444 * 2.4057686 * 2.6734159 * 2.7780608 * 2 H 2.8203645 * 3.1174005 2.2308041 * 3.4968157 3.0933601 3 H 2.2652076 * 3.2862852 3.0311003 3.2562711 3.7229083 4 H 2.8036593 * 2.5128363 * 3.1903108 2.3573517 * 2.5847221 * 5 C 1.0932916 * 1.5471042 * 1.5383119 * 2.1485982 * 2.1767801 * 6 H 0.0000000 2.1862675 * 2.1693515 * 2.5178480 * 3.0866180 7 C 2.1862675 * 0.0000000 2.6021680 * 1.0991938 * 1.0992501 * 8 C 2.1693515 * 2.6021680 * 0.0000000 3.5074120 2.8061555 * 9 H 2.5178480 * 1.0991938 * 3.5074120 0.0000000 1.7741579 * 10 H 3.0866180 1.0992501 * 2.8061555 * 1.7741579 * 0.0000000 11 C 2.8185064 * 1.5380240 * 3.2502734 2.1524601 * 2.1708042 * 12 O 3.1274359 3.4706129 1.2164948 * 4.2982236 3.3845902 13 H 3.2299966 2.1829605 * 3.0068362 3.0701546 2.5037885 * 14 H 2.5889296 * 2.1775101 * 3.5819401 2.5246228 * 3.0821441 15 S 4.4703167 2.7303773 * 4.9309978 2.8251270 * 2.9241365 * 16 C 5.4943213 4.1872009 5.8985283 4.4397308 4.4825951 17 H 5.3718259 4.4575949 6.0773518 4.6284012 4.9833080 18 H 6.4753967 5.0181916 6.8868187 5.1484941 5.2022578 19 H 5.6694848 4.4171001 5.7084235 4.9075752 4.5984233 20 O 2.6418256 * 3.0827952 1.3244501 * 4.0803806 3.4050982 21 H 3.5477329 3.9526976 1.8867912 * 4.9846454 4.1055578 11 C 12 O 13 H 14 H 15 S 1 N 3.9167557 2.5673716 * 4.3142120 4.1869749 5.2263109 2 H 4.4636417 1.8851024 * 4.6404216 4.8536342 5.8130222 3 H 4.5742323 3.1761805 5.0363926 4.6289051 5.9273255 4 H 4.0328593 3.3323932 4.5761132 4.4194331 5.0172609 5 C 2.5901710 * 2.4051348 * 2.9017303 * 2.8049199 * 4.1736863 6 H 2.8185064 * 3.1274359 3.2299966 2.5889296 * 4.4703167 7 C 1.5380240 * 3.4706129 2.1829605 * 2.1775101 * 2.7303773 * 8 C 3.2502734 1.2164948 * 3.0068362 3.5819401 4.9309978 9 H 2.1524601 * 4.2982236 3.0701546 2.5246228 * 2.8251270 * 10 H 2.1708042 * 3.3845902 2.5037885 * 3.0821441 2.9241365 * 11 C 0.0000000 4.3312581 1.0937881 * 1.0977029 * 1.8374966 * 12 O 4.3312581 0.0000000 4.0542894 4.7623924 5.8854199 13 H 1.0937881 * 4.0542894 0.0000000 1.7756310 * 2.4374592 * 14 H 1.0977029 * 4.7623924 1.7756310 * 0.0000000 2.4388904 * 15 S 1.8374966 * 5.8854199 2.4374592 * 2.4388904 * 0.0000000 16 C 2.8068515 * 6.9515056 2.9432350 * 2.9875180 * 1.8304605 * 17 H 3.0173052 7.2159413 3.2611383 2.7837635 * 2.4514751 * 18 H 3.7642827 7.8970883 3.9473587 3.9947564 2.3776832 * 19 H 2.9915886 * 6.7148338 2.7114219 * 3.2908979 2.4482668 * 20 O 3.0710968 2.2701695 * 2.4969855 * 3.2629099 4.8091406 21 H 3.9211281 2.3706282 * 3.1859588 4.1671717 5.5700123 16 C 17 H 18 H 19 H 20 O 1 N 6.6778686 6.8287173 7.5313104 6.8534759 3.6110926 2 H 7.2247896 7.4596456 8.0899463 7.2647341 3.5517368 3 H 7.3208103 7.3432611 8.1938157 7.5547139 4.1518998 4 H 6.6394685 6.8710510 7.3854727 6.9181675 4.3584882 5 C 5.3961233 5.4935166 6.3355805 5.4967375 2.3797156 * 6 H 5.4943213 5.3718259 6.4753967 5.6694848 2.6418256 * 7 C 4.1872009 4.4575949 5.0181916 4.4171001 3.0827952 8 C 5.8985283 6.0773518 6.8868187 5.7084235 1.3244501 * 9 H 4.4397308 4.6284012 5.1484941 4.9075752 4.0803806 10 H 4.4825951 4.9833080 5.2022578 4.5984233 3.4050982 11 C 2.8068515 * 3.0173052 3.7642827 2.9915886 * 3.0710968 12 O 6.9515056 7.2159413 7.8970883 6.7148338 2.2701695 * 13 H 2.9432350 * 3.2611383 3.9473587 2.7114219 * 2.4969855 * 14 H 2.9875180 * 2.7837635 * 3.9947564 3.2908979 3.2629099 15 S 1.8304605 * 2.4514751 * 2.3776832 * 2.4482668 * 4.8091406 16 C 0.0000000 1.0941846 * 1.0922087 * 1.0936685 * 5.3703036 17 H 1.0941846 * 0.0000000 1.7815938 * 1.7937284 * 5.4742978 18 H 1.0922087 * 1.7815938 * 0.0000000 1.7763555 * 6.4127013 19 H 1.0936685 * 1.7937284 * 1.7763555 * 0.0000000 5.0174021 20 O 5.3703036 5.4742978 6.4127013 5.0174021 0.0000000 21 H 6.0123368 6.1670500 7.0342558 5.5137145 0.9776776 * 21 H 1 N 4.2877416 2 H 4.0183445 3 H 4.8261090 4 H 5.0635350 5 C 3.2361054 6 H 3.5477329 7 C 3.9526976 8 C 1.8867912 * 9 H 4.9846454 10 H 4.1055578 11 C 3.9211281 12 O 2.3706282 * 13 H 3.1859588 14 H 4.1671717 15 S 5.5700123 16 C 6.0123368 17 H 6.1670500 18 H 7.0342558 19 H 5.5137145 20 O 0.9776776 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 557.9 ( 9.3 MIN) TOTAL WALL CLOCK TIME= 1014.0 SECONDS, CPU UTILIZATION IS 55.02% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 44581234 2977 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.68 TOTAL CPU TIME= 559.6 ( 9.3 MIN) TOTAL WALL CLOCK TIME= 1043.0 SECONDS, CPU UTILIZATION IS 53.65% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.6029242104 -800.6029242104 0.006378385 0.002028684 2 1 0 -800.6032529490 -0.0003287386 0.002958547 0.000685451 3 2 0 -800.6032527701 0.0000001789 0.001402078 0.000951956 4 3 0 -800.6032626799 -0.0000099098 0.000159524 0.000096275 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -800.6142403977 -0.0109777178 0.006452778 0.001644082 6 5 0 -800.6142838661 -0.0000434684 0.002554721 0.000502110 7 6 0 -800.6142792582 0.0000046079 0.001270926 0.000805473 8 7 0 -800.6142890944 -0.0000098362 0.000407446 0.000163742 9 8 0 -800.6142895346 -0.0000004402 0.000054573 0.000033371 10 9 0 -800.6142895552 -0.0000000206 0.000025140 0.000010540 11 10 0 -800.6142895569 -0.0000000017 0.000004111 0.000003357 12 11 0 -800.6142895571 -0.0000000002 0.000001222 0.000001038 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 29.9 SECONDS ( 2.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6142895571 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2188630098 TOTAL ELECTRON NUMBER = 80.0001040777 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 31.10 TOTAL CPU TIME= 590.7 ( 9.8 MIN) TOTAL WALL CLOCK TIME= 1084.0 SECONDS, CPU UTILIZATION IS 54.49% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 590.8 ( 9.8 MIN) TOTAL WALL CLOCK TIME= 1084.0 SECONDS, CPU UTILIZATION IS 54.50% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.42 TOTAL CPU TIME= 598.2 ( 10.0 MIN) TOTAL WALL CLOCK TIME= 1092.0 SECONDS, CPU UTILIZATION IS 54.78% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.43 TOTAL CPU TIME= 600.6 ( 10.0 MIN) TOTAL WALL CLOCK TIME= 1094.0 SECONDS, CPU UTILIZATION IS 54.90% NSERCH= 13 ENERGY= -800.6142896 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 -0.0002461 0.0010761 -0.0008605 2 H 1.0 0.0004952 0.0003464 0.0009085 3 H 1.0 -0.0001589 -0.0005684 -0.0002274 4 H 1.0 0.0006823 -0.0010830 0.0004184 5 C 6.0 0.0015134 0.0004212 -0.0008639 6 H 1.0 0.0002328 -0.0003909 0.0000225 7 C 6.0 -0.0004007 -0.0008362 -0.0003660 8 C 6.0 -0.0005885 0.0003399 -0.0004230 9 H 1.0 -0.0004434 -0.0003423 -0.0001477 10 H 1.0 -0.0002817 0.0001165 0.0009911 11 C 6.0 -0.0001609 0.0006269 0.0004142 12 O 8.0 0.0021089 -0.0010240 0.0012702 13 H 1.0 0.0002534 0.0006181 0.0001639 14 H 1.0 -0.0002536 -0.0000514 -0.0004067 15 S 16.0 0.0002617 -0.0004509 0.0001985 16 C 6.0 -0.0014392 -0.0002153 0.0000558 17 H 1.0 0.0002111 0.0005207 -0.0003918 18 H 1.0 0.0004006 0.0002580 0.0002360 19 H 1.0 -0.0001254 0.0000626 -0.0002522 20 O 8.0 -0.0012576 0.0023944 -0.0000220 21 H 1.0 -0.0008036 -0.0018183 -0.0007179 MAXIMUM GRADIENT = 0.0023944 RMS GRADIENT = 0.0007484 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001063053 PREDICTED ENERGY CHANGE WAS -0.0000945661 RATIO= 1.124 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.133446 RADIUS OF STEP TAKEN= 0.13345 CURRENT TRUST RADIUS= 0.19112 BEGINNING GEOMETRY SEARCH POINT NSERCH= 14 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.4834651748 -1.6231965375 -0.1507735717 H 1.0 3.1683054236 -1.1446833450 0.4815610453 H 1.0 2.9980767953 -1.9963317177 -0.9580882753 H 1.0 2.0490884154 -2.4098395773 0.3460379234 C 6.0 1.4709642255 -0.5470815503 -0.5416415188 H 1.0 1.4026472068 -0.5342189084 -1.6327399546 C 6.0 0.0969423014 -0.8633652359 0.0924067110 C 6.0 2.1274125437 0.7504603862 -0.0477446106 H 1.0 -0.1616070379 -1.8941496624 -0.1884224586 H 1.0 0.1829118725 -0.8297009956 1.1865841655 C 6.0 -1.0419012980 0.0603708891 -0.3703651372 O 8.0 3.1177873123 0.7319973991 0.6555479264 H 1.0 -0.8747834237 1.0863974537 -0.0310437526 H 1.0 -1.1062525452 0.0701828039 -1.4658975030 S 16.0 -2.6047778128 -0.5920570202 0.3413056266 C 6.0 -3.7773698541 0.6796828064 -0.2542492272 H 1.0 -3.8297170064 0.6937102039 -1.3472829087 H 1.0 -4.7562177588 0.3910955481 0.1345685878 H 1.0 -3.5187020045 1.6686827321 0.1314969752 O 8.0 1.4931133203 1.8276464840 -0.4797435610 H 1.0 1.9407468321 2.6286499636 -0.1362227463 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0477729 * 1.0275271 * 1.0267970 * 1.5283846 * 2 H 1.0477729 * 0.0000000 1.6813307 * 1.6945895 * 2.0700335 * 3 H 1.0275271 * 1.6813307 * 0.0000000 1.6650264 * 2.1461190 * 4 H 1.0267970 * 1.6945895 * 1.6650264 * 0.0000000 2.1429115 * 5 C 1.5283846 * 2.0700335 * 2.1461190 * 2.1429115 * 0.0000000 6 H 2.1331348 * 2.8214331 * 2.2667872 * 2.8020352 * 1.0933108 * 7 C 2.5163409 * 3.1086737 3.2869034 2.5033550 * 1.5459589 * 8 C 2.4024229 * 2.2260261 * 3.0218618 3.1857017 1.5357323 * 9 H 2.6591803 * 3.4783465 3.2536792 2.3321146 * 2.1458437 * 10 H 2.7768159 * 3.0836417 3.7263656 2.5857244 * 2.1738713 * 11 C 3.9129054 4.4613647 4.5713091 4.0211181 2.5909124 * 12 O 2.5689409 * 1.8854056 * 3.1720549 3.3330247 2.4044400 * 13 H 4.3167196 4.6461869 5.0360378 4.5732801 2.9037038 * 14 H 4.1812866 4.8518389 4.6231885 4.4033848 2.8066547 * 15 S 5.2149408 5.8011686 5.9205060 4.9962813 4.1705265 16 C 6.6717326 7.2188734 7.3186830 6.6221680 5.3974583 17 H 6.8305169 7.4630208 7.3489160 6.8600080 5.5032576 18 H 7.5200932 8.0794238 8.1867449 7.3622109 6.3336586 19 H 6.8514346 7.2631702 7.5556557 6.9051186 5.5008632 20 O 3.6051818 3.5447313 4.1372138 4.3528510 2.3756378 * 21 H 4.2863683 4.0157940 4.8149626 5.0626762 3.2357890 6 H 7 C 8 C 9 H 10 H 1 N 2.1331348 * 2.5163409 * 2.4024229 * 2.6591803 * 2.7768159 * 2 H 2.8214331 * 3.1086737 2.2260261 * 3.4783465 3.0836417 3 H 2.2667872 * 3.2869034 3.0218618 3.2536792 3.7263656 4 H 2.8020352 * 2.5033550 * 3.1857017 2.3321146 * 2.5857244 * 5 C 1.0933108 * 1.5459589 * 1.5357323 * 2.1458437 * 2.1738713 * 6 H 0.0000000 2.1884546 * 2.1651549 * 2.5263325 * 3.0860415 7 C 2.1884546 * 0.0000000 2.5974766 * 1.0991948 * 1.0980657 * 8 C 2.1651549 * 2.5974766 * 0.0000000 3.5004804 2.7931273 * 9 H 2.5263325 * 1.0991948 * 3.5004804 0.0000000 1.7726780 * 10 H 3.0860415 1.0980657 * 2.7931273 * 1.7726780 * 0.0000000 11 C 2.8147726 * 1.5376641 * 3.2595794 2.1513186 * 2.1717473 * 12 O 3.1275023 3.4623423 1.2148265 * 4.2852493 3.3666594 13 H 3.2215708 2.1819866 * 3.0209789 3.0687212 2.5045499 * 14 H 2.5860618 * 2.1788763 * 3.5959039 2.5264401 * 3.0834064 15 S 4.4676231 2.7266922 * 4.9343022 2.8187126 * 2.9227015 * 16 C 5.4960323 4.1846699 5.9088162 4.4387709 4.4763905 17 H 5.3820935 4.4627170 6.0974923 4.6362708 4.9842206 18 H 6.4738863 5.0128447 6.8954149 5.1417037 5.1953905 19 H 5.6731813 4.4142586 5.7230996 4.9057323 4.5887989 20 O 2.6298275 * 3.0851570 1.3226067 * 4.0834708 3.3992310 21 H 3.5401772 3.9555097 1.8895154 * 4.9878185 4.0987795 11 C 12 O 13 H 14 H 15 S 1 N 3.9129054 2.5689409 * 4.3167196 4.1812866 5.2149408 2 H 4.4613647 1.8854056 * 4.6461869 4.8518389 5.8011686 3 H 4.5713091 3.1720549 5.0360378 4.6231885 5.9205060 4 H 4.0211181 3.3330247 4.5732801 4.4033848 4.9962813 5 C 2.5909124 * 2.4044400 * 2.9037038 * 2.8066547 * 4.1705265 6 H 2.8147726 * 3.1275023 3.2215708 2.5860618 * 4.4676231 7 C 1.5376641 * 3.4623423 2.1819866 * 2.1788763 * 2.7266922 * 8 C 3.2595794 1.2148265 * 3.0209789 3.5959039 4.9343022 9 H 2.1513186 * 4.2852493 3.0687212 2.5264401 * 2.8187126 * 10 H 2.1717473 * 3.3666594 2.5045499 * 3.0834064 2.9227015 * 11 C 0.0000000 4.3366564 1.0935254 * 1.0974646 * 1.8370412 * 12 O 4.3366564 0.0000000 4.0666483 4.7729490 5.8821442 13 H 1.0935254 * 4.0666483 0.0000000 1.7734361 * 2.4390027 * 14 H 1.0974646 * 4.7729490 1.7734361 * 0.0000000 2.4392873 * 15 S 1.8370412 * 5.8821442 2.4390027 * 2.4392873 * 0.0000000 16 C 2.8071014 * 6.9551175 2.9394294 * 2.9957386 * 1.8294753 * 17 H 3.0211593 7.2305334 3.2585766 2.7964468 * 2.4505111 * 18 H 3.7630418 7.8985815 3.9466954 3.9983400 2.3744522 * 19 H 2.9955090 * 6.7227226 2.7121543 * 3.3055686 2.4474929 * 20 O 3.0921717 2.2647073 * 2.5214513 * 3.2890547 4.8292648 21 H 3.9429773 2.3684628 * 3.2119801 4.1949963 5.5913130 16 C 17 H 18 H 19 H 20 O 1 N 6.6717326 6.8305169 7.5200932 6.8514346 3.6051818 2 H 7.2188734 7.4630208 8.0794238 7.2631702 3.5447313 3 H 7.3186830 7.3489160 8.1867449 7.5556557 4.1372138 4 H 6.6221680 6.8600080 7.3622109 6.9051186 4.3528510 5 C 5.3974583 5.5032576 6.3336586 5.5008632 2.3756378 * 6 H 5.4960323 5.3820935 6.4738863 5.6731813 2.6298275 * 7 C 4.1846699 4.4627170 5.0128447 4.4142586 3.0851570 8 C 5.9088162 6.0974923 6.8954149 5.7230996 1.3226067 * 9 H 4.4387709 4.6362708 5.1417037 4.9057323 4.0834708 10 H 4.4763905 4.9842206 5.1953905 4.5887989 3.3992310 11 C 2.8071014 * 3.0211593 3.7630418 2.9955090 * 3.0921717 12 O 6.9551175 7.2305334 7.8985815 6.7227226 2.2647073 * 13 H 2.9394294 * 3.2585766 3.9466954 2.7121543 * 2.5214513 * 14 H 2.9957386 * 2.7964468 * 3.9983400 3.3055686 3.2890547 15 S 1.8294753 * 2.4505111 * 2.3744522 * 2.4474929 * 4.8292648 16 C 0.0000000 1.0943764 * 1.0920646 * 1.0926253 * 5.3987648 17 H 1.0943764 * 0.0000000 1.7736581 * 1.7983581 * 5.5109853 18 H 1.0920646 * 1.7736581 * 0.0000000 1.7786747 * 6.4416766 19 H 1.0926253 * 1.7983581 * 1.7786747 * 0.0000000 5.0514530 20 O 5.3987648 5.5109853 6.4416766 5.0514530 0.0000000 21 H 6.0422894 6.2055549 7.0660677 5.5496660 0.9797902 * 21 H 1 N 4.2863683 2 H 4.0157940 3 H 4.8149626 4 H 5.0626762 5 C 3.2357890 6 H 3.5401772 7 C 3.9555097 8 C 1.8895154 * 9 H 4.9878185 10 H 4.0987795 11 C 3.9429773 12 O 2.3684628 * 13 H 3.2119801 14 H 4.1949963 15 S 5.5913130 16 C 6.0422894 17 H 6.2055549 18 H 7.0660677 19 H 5.5496660 20 O 0.9797902 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 600.6 ( 10.0 MIN) TOTAL WALL CLOCK TIME= 1094.0 SECONDS, CPU UTILIZATION IS 54.90% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 44573927 2974 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.70 TOTAL CPU TIME= 602.3 ( 10.0 MIN) TOTAL WALL CLOCK TIME= 1126.0 SECONDS, CPU UTILIZATION IS 53.49% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.6028741073 -800.6028741073 0.006994464 0.002920156 2 1 0 -800.6032343590 -0.0003602517 0.003058254 0.001250073 3 2 0 -800.6032194373 0.0000149217 0.002168637 0.001983415 4 3 0 -800.6032483869 -0.0000289496 0.000481249 0.000353920 5 4 0 -800.6032495463 -0.0000011594 0.000159418 0.000098251 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -800.6143103610 -0.0110608146 0.006370303 0.001448550 7 6 0 -800.6143547706 -0.0000444096 0.002543741 0.000435913 8 7 0 -800.6143512624 0.0000035082 0.001119888 0.000686530 9 8 0 -800.6143591078 -0.0000078454 0.000360700 0.000166138 10 9 0 -800.6143595065 -0.0000003987 0.000055257 0.000035816 11 10 0 -800.6143595289 -0.0000000224 0.000022096 0.000009443 12 11 0 -800.6143595305 -0.0000000016 0.000003841 0.000003092 13 12 0 -800.6143595307 -0.0000000002 0.000001255 0.000000991 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 30.6 SECONDS ( 2.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6143595307 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2228428876 TOTAL ELECTRON NUMBER = 80.0000942177 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 31.84 TOTAL CPU TIME= 634.1 ( 10.6 MIN) TOTAL WALL CLOCK TIME= 1164.0 SECONDS, CPU UTILIZATION IS 54.48% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 634.2 ( 10.6 MIN) TOTAL WALL CLOCK TIME= 1164.0 SECONDS, CPU UTILIZATION IS 54.48% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.45 TOTAL CPU TIME= 641.7 ( 10.7 MIN) TOTAL WALL CLOCK TIME= 1171.0 SECONDS, CPU UTILIZATION IS 54.80% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.37 TOTAL CPU TIME= 644.0 ( 10.7 MIN) TOTAL WALL CLOCK TIME= 1174.0 SECONDS, CPU UTILIZATION IS 54.86% NSERCH= 14 ENERGY= -800.6143595 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 -0.0015551 -0.0003191 0.0002380 2 H 1.0 0.0007925 0.0006636 0.0006028 3 H 1.0 0.0006515 0.0000849 -0.0011356 4 H 1.0 0.0001840 -0.0000583 0.0005555 5 C 6.0 0.0013463 0.0005474 -0.0008041 6 H 1.0 0.0003908 0.0001113 -0.0000274 7 C 6.0 -0.0001519 -0.0003798 0.0007702 8 C 6.0 0.0000063 -0.0011325 0.0005668 9 H 1.0 -0.0002274 -0.0002435 -0.0001291 10 H 1.0 -0.0000684 -0.0000178 0.0002816 11 C 6.0 -0.0004190 0.0005393 0.0002045 12 O 8.0 -0.0003918 0.0002323 -0.0006061 13 H 1.0 0.0003049 0.0003080 -0.0002059 14 H 1.0 -0.0003470 0.0002631 -0.0002582 15 S 16.0 0.0001274 -0.0005809 0.0000785 16 C 6.0 -0.0002679 0.0014456 0.0008991 17 H 1.0 -0.0006629 -0.0002419 -0.0004164 18 H 1.0 0.0004640 -0.0001984 -0.0006441 19 H 1.0 -0.0000657 -0.0005119 -0.0000721 20 O 8.0 -0.0000046 -0.0006354 0.0002922 21 H 1.0 -0.0001059 0.0001238 -0.0001899 MAXIMUM GRADIENT = 0.0015551 RMS GRADIENT = 0.0005439 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000699736 PREDICTED ENERGY CHANGE WAS -0.0000764690 RATIO= 0.915 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.078377 RADIUS OF STEP TAKEN= 0.07838 CURRENT TRUST RADIUS= 0.26689 BEGINNING GEOMETRY SEARCH POINT NSERCH= 15 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.4800318459 -1.6236796106 -0.1551068148 H 1.0 3.1632349393 -1.1499113493 0.4803309898 H 1.0 2.9905579286 -1.9973513846 -0.9625435489 H 1.0 2.0389426867 -2.4114320019 0.3351249721 C 6.0 1.4701184624 -0.5434706607 -0.5406691159 H 1.0 1.3984043109 -0.5285383581 -1.6318330177 C 6.0 0.0978620588 -0.8571548003 0.0952784479 C 6.0 2.1309705733 0.7508885450 -0.0456470438 H 1.0 -0.1594194861 -1.8901324045 -0.1785492233 H 1.0 0.1867382764 -0.8181887415 1.1885233520 C 6.0 -1.0418943762 0.0616471092 -0.3723068424 O 8.0 3.1182262507 0.7272208639 0.6621230138 H 1.0 -0.8773010666 1.0892777613 -0.0364579330 H 1.0 -1.1051014229 0.0644632400 -1.4675472650 S 16.0 -2.6012997758 -0.5893867693 0.3471610664 C 6.0 -3.7794773114 0.6719355839 -0.2571479225 H 1.0 -3.8290830760 0.6830262593 -1.3489836604 H 1.0 -4.7557481367 0.3860855519 0.1393550708 H 1.0 -3.5247079402 1.6654913809 0.1235552497 O 8.0 1.5046193104 1.8320404848 -0.4786712582 H 1.0 1.9544586309 2.6314214201 -0.1306947810 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0464244 * 1.0257785 * 1.0273464 * 1.5282129 * 2 H 1.0464244 * 0.0000000 1.6822184 * 1.6960402 * 2.0680558 * 3 H 1.0257785 * 1.6822184 * 0.0000000 1.6616191 * 2.1455730 * 4 H 1.0273464 * 1.6960402 * 1.6616191 * 0.0000000 2.1400598 * 5 C 1.5282129 * 2.0680558 * 2.1455730 * 2.1400598 * 0.0000000 6 H 2.1330665 * 2.8216960 * 2.2672259 * 2.7972311 * 1.0936199 * 7 C 2.5149525 * 3.1033019 3.2843150 2.4982190 * 1.5446406 * 8 C 2.4025818 * 2.2260420 * 3.0219881 3.1864914 1.5352974 * 9 H 2.6529700 * 3.4672875 3.2478456 2.3169831 * 2.1447663 * 10 H 2.7772924 * 3.0775166 3.7254420 2.5879285 * 2.1708619 * 11 C 3.9104305 4.4584726 4.5660186 4.0134944 2.5893478 * 12 O 2.5694143 * 1.8864516 * 3.1747653 3.3351046 2.4036691 * 13 H 4.3180898 4.6483298 5.0344063 4.5713806 2.9035280 * 14 H 4.1743870 4.8464039 4.6130829 4.3891568 2.8036484 * 15 S 5.2097952 5.7932532 5.9132532 4.9851624 4.1673489 16 C 6.6679619 7.2155564 7.3113647 6.6115017 5.3959107 17 H 6.8228414 7.4564444 7.3376606 6.8443860 5.4990185 18 H 7.5154758 8.0737751 8.1792548 7.3506635 6.3315024 19 H 6.8522404 7.2651470 7.5527953 6.9007445 5.5017268 20 O 3.6052912 3.5443939 4.1359870 4.3537139 2.3765705 * 21 H 4.2875060 4.0165869 4.8157047 5.0650268 3.2376850 6 H 7 C 8 C 9 H 10 H 1 N 2.1330665 * 2.5149525 * 2.4025818 * 2.6529700 * 2.7772924 * 2 H 2.8216960 * 3.1033019 2.2260420 * 3.4672875 3.0775166 3 H 2.2672259 * 3.2843150 3.0219881 3.2478456 3.7254420 4 H 2.7972311 * 2.4982190 * 3.1864914 2.3169831 * 2.5879285 * 5 C 1.0936199 * 1.5446406 * 1.5352974 * 2.1447663 * 2.1708619 * 6 H 0.0000000 2.1868500 * 2.1655421 * 2.5283962 * 3.0832519 7 C 2.1868500 * 0.0000000 2.5959957 * 1.0991898 * 1.0975435 * 8 C 2.1655421 * 2.5959957 * 0.0000000 3.4983627 2.7866143 * 9 H 2.5283962 * 1.0991898 * 3.4983627 0.0000000 1.7713768 * 10 H 3.0832519 1.0975435 * 2.7866143 * 1.7713768 * 0.0000000 11 C 2.8088757 * 1.5368402 * 3.2632549 2.1507550 * 2.1725193 * 12 O 3.1300085 3.4574787 1.2149783 * 4.2778768 3.3554448 13 H 3.2158025 2.1810312 * 3.0272578 3.0679682 2.5042339 * 14 H 2.5780189 * 2.1769072 * 3.6007141 2.5251286 * 3.0826345 15 S 4.4629310 2.7240813 * 4.9340672 2.8162191 * 2.9211979 * 16 C 5.4901143 4.1828319 5.9147578 4.4356723 4.4767513 17 H 5.3735014 4.4585815 6.1012729 4.6322233 4.9819082 18 H 6.4689440 5.0105011 6.8988551 5.1389170 5.1941508 19 H 5.6685261 4.4144713 5.7316514 4.9049866 4.5910410 20 O 2.6293338 * 3.0887142 1.3223900 * 4.0882355 3.3970669 21 H 3.5423097 3.9583050 1.8907124 * 4.9915148 4.0945063 11 C 12 O 13 H 14 H 15 S 1 N 3.9104305 2.5694143 * 4.3180898 4.1743870 5.2097952 2 H 4.4584726 1.8864516 * 4.6483298 4.8464039 5.7932532 3 H 4.5660186 3.1747653 5.0344063 4.6130829 5.9132532 4 H 4.0134944 3.3351046 4.5713806 4.3891568 4.9851624 5 C 2.5893478 * 2.4036691 * 2.9035280 * 2.8036484 * 4.1673489 6 H 2.8088757 * 3.1300085 3.2158025 2.5780189 * 4.4629310 7 C 1.5368402 * 3.4574787 2.1810312 * 2.1769072 * 2.7240813 * 8 C 3.2632549 1.2149783 * 3.0272578 3.6007141 4.9340672 9 H 2.1507550 * 4.2778768 3.0679682 2.5251286 * 2.8162191 * 10 H 2.1725193 * 3.3554448 2.5042339 * 3.0826345 2.9211979 * 11 C 0.0000000 4.3381606 1.0935768 * 1.0970664 * 1.8366340 * 12 O 4.3381606 0.0000000 4.0722646 4.7761114 5.8775535 13 H 1.0935768 * 4.0722646 0.0000000 1.7748675 * 2.4366472 * 14 H 1.0970664 * 4.7761114 1.7748675 * 0.0000000 2.4411669 * 15 S 1.8366340 * 5.8775535 2.4366472 * 2.4411669 * 0.0000000 16 C 2.8071469 * 6.9589101 2.9403241 * 2.9977284 * 1.8287224 * 17 H 3.0180176 7.2326766 3.2558841 2.7958458 * 2.4501824 * 18 H 3.7629467 7.8986791 3.9455977 4.0015994 2.3741056 * 19 H 2.9970917 * 6.7304518 2.7141093 * 3.3089869 2.4468669 * 20 O 3.1032786 2.2640153 * 2.5339285 * 3.3034599 4.8377557 21 H 3.9547753 2.3683106 * 3.2258256 4.2115741 5.5997220 16 C 17 H 18 H 19 H 20 O 1 N 6.6679619 6.8228414 7.5154758 6.8522404 3.6052912 2 H 7.2155564 7.4564444 8.0737751 7.2651470 3.5443939 3 H 7.3113647 7.3376606 8.1792548 7.5527953 4.1359870 4 H 6.6115017 6.8443860 7.3506635 6.9007445 4.3537139 5 C 5.3959107 5.4990185 6.3315024 5.5017268 2.3765705 * 6 H 5.4901143 5.3735014 6.4689440 5.6685261 2.6293338 * 7 C 4.1828319 4.4585815 5.0105011 4.4144713 3.0887142 8 C 5.9147578 6.1012729 6.8988551 5.7316514 1.3223900 * 9 H 4.4356723 4.6322233 5.1389170 4.9049866 4.0882355 10 H 4.4767513 4.9819082 5.1941508 4.5910410 3.3970669 11 C 2.8071469 * 3.0180176 3.7629467 2.9970917 * 3.1032786 12 O 6.9589101 7.2326766 7.8986791 6.7304518 2.2640153 * 13 H 2.9403241 * 3.2558841 3.9455977 2.7141093 * 2.5339285 * 14 H 2.9977284 * 2.7958458 * 4.0015994 3.3089869 3.3034599 15 S 1.8287224 * 2.4501824 * 2.3741056 * 2.4468669 * 4.8377557 16 C 0.0000000 1.0930183 * 1.0918011 * 1.0940729 * 5.4144799 17 H 1.0930183 * 0.0000000 1.7782109 * 1.7961773 * 5.5250392 18 H 1.0918011 * 1.7782109 * 0.0000000 1.7755531 * 6.4548387 19 H 1.0940729 * 1.7961773 * 1.7755531 * 0.0000000 5.0679925 20 O 5.4144799 5.5250392 6.4548387 5.0679925 0.0000000 21 H 6.0608247 6.2233292 7.0810546 5.5694641 0.9810469 * 21 H 1 N 4.2875060 2 H 4.0165869 3 H 4.8157047 4 H 5.0650268 5 C 3.2376850 6 H 3.5423097 7 C 3.9583050 8 C 1.8907124 * 9 H 4.9915148 10 H 4.0945063 11 C 3.9547753 12 O 2.3683106 * 13 H 3.2258256 14 H 4.2115741 15 S 5.5997220 16 C 6.0608247 17 H 6.2233292 18 H 7.0810546 19 H 5.5694641 20 O 0.9810469 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 644.0 ( 10.7 MIN) TOTAL WALL CLOCK TIME= 1174.0 SECONDS, CPU UTILIZATION IS 54.86% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 44568089 2974 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.62 TOTAL CPU TIME= 645.7 ( 10.8 MIN) TOTAL WALL CLOCK TIME= 1206.0 SECONDS, CPU UTILIZATION IS 53.54% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.6030320437 -800.6030320437 0.006204606 0.002018986 2 1 0 -800.6031918470 -0.0001598033 0.002611292 0.000611766 3 2 0 -800.6031872075 0.0000046395 0.001269000 0.001015266 4 3 0 -800.6031979011 -0.0000106937 0.000354592 0.000221825 5 4 0 -800.6031984051 -0.0000005040 0.000118535 0.000077160 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -800.6143440119 -0.0111456068 0.006342737 0.001614369 7 6 0 -800.6143886505 -0.0000446386 0.002529430 0.000421668 8 7 0 -800.6143852185 0.0000034320 0.001092244 0.000668742 9 8 0 -800.6143928114 -0.0000075930 0.000357474 0.000163124 10 9 0 -800.6143931946 -0.0000003832 0.000055406 0.000036501 11 10 0 -800.6143932174 -0.0000000228 0.000022681 0.000009380 12 11 0 -800.6143932189 -0.0000000016 0.000003876 0.000003141 13 12 0 -800.6143932191 -0.0000000002 0.000001233 0.000000965 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 30.7 SECONDS ( 2.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6143932191 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2245288845 TOTAL ELECTRON NUMBER = 80.0000946735 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 31.97 TOTAL CPU TIME= 677.6 ( 11.3 MIN) TOTAL WALL CLOCK TIME= 1244.0 SECONDS, CPU UTILIZATION IS 54.47% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 677.7 ( 11.3 MIN) TOTAL WALL CLOCK TIME= 1244.0 SECONDS, CPU UTILIZATION IS 54.48% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.40 TOTAL CPU TIME= 685.1 ( 11.4 MIN) TOTAL WALL CLOCK TIME= 1251.0 SECONDS, CPU UTILIZATION IS 54.76% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.38 TOTAL CPU TIME= 687.5 ( 11.5 MIN) TOTAL WALL CLOCK TIME= 1254.0 SECONDS, CPU UTILIZATION IS 54.82% NSERCH= 15 ENERGY= -800.6143932 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 0.0007304 0.0002238 -0.0005387 2 H 1.0 -0.0000488 0.0006090 0.0001114 3 H 1.0 -0.0004188 0.0000881 -0.0000207 4 H 1.0 -0.0003312 -0.0004641 0.0002830 5 C 6.0 0.0010501 0.0003813 0.0004887 6 H 1.0 0.0002898 0.0000572 -0.0001857 7 C 6.0 -0.0003042 0.0000093 0.0005044 8 C 6.0 -0.0003923 -0.0014057 0.0000474 9 H 1.0 -0.0001322 -0.0002186 0.0000060 10 H 1.0 0.0001961 -0.0001122 -0.0000926 11 C 6.0 -0.0004329 0.0003549 -0.0005215 12 O 8.0 -0.0003901 0.0004288 -0.0004978 13 H 1.0 0.0001354 0.0002020 0.0001187 14 H 1.0 -0.0000772 0.0001334 -0.0000627 15 S 16.0 0.0002704 -0.0001999 0.0002721 16 C 6.0 -0.0009796 -0.0004347 -0.0008210 17 H 1.0 -0.0000727 0.0002081 0.0003397 18 H 1.0 0.0007417 0.0002340 0.0000087 19 H 1.0 -0.0001102 0.0002090 0.0002334 20 O 8.0 -0.0000561 -0.0014523 0.0001342 21 H 1.0 0.0003326 0.0011484 0.0001929 MAXIMUM GRADIENT = 0.0014523 RMS GRADIENT = 0.0004683 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000336884 PREDICTED ENERGY CHANGE WAS -0.0000330273 RATIO= 1.020 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.087724 RADIUS OF STEP TAKEN= 0.08772 CURRENT TRUST RADIUS= 0.15675 BEGINNING GEOMETRY SEARCH POINT NSERCH= 16 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.4746768574 -1.6244029020 -0.1613623620 H 1.0 3.1571183805 -1.1588844735 0.4809190815 H 1.0 2.9885034751 -1.9932555206 -0.9682097480 H 1.0 2.0303040635 -2.4140649601 0.3227457294 C 6.0 1.4677175287 -0.5390084778 -0.5415775436 H 1.0 1.3908553752 -0.5223978526 -1.6321241996 C 6.0 0.0989671752 -0.8518626108 0.0990909842 C 6.0 2.1349315167 0.7529192222 -0.0441484567 H 1.0 -0.1581402855 -1.8856445166 -0.1706800214 H 1.0 0.1901604640 -0.8079805036 1.1918312162 C 6.0 -1.0417618395 0.0635045225 -0.3685534102 O 8.0 3.1199220681 0.7198258822 0.6683248954 H 1.0 -0.8784600588 1.0931832208 -0.0388618209 H 1.0 -1.1056408017 0.0592605707 -1.4639904422 S 16.0 -2.5987686944 -0.5854138612 0.3569008000 C 6.0 -3.7805868632 0.6664777300 -0.2580590768 H 1.0 -3.8286833323 0.6648893372 -1.3502939131 H 1.0 -4.7573473050 0.3805026690 0.1382969628 H 1.0 -3.5274325618 1.6658286412 0.1088682862 O 8.0 1.5151995771 1.8374437547 -0.4780130457 H 1.0 1.9685979432 2.6333322481 -0.1258101798 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0464030 * 1.0252184 * 1.0273237 * 1.5285980 * 2 H 1.0464030 * 0.0000000 1.6806488 * 1.6941686 * 2.0697393 * 3 H 1.0252184 * 1.6806488 * 0.0000000 1.6618642 * 2.1470071 * 4 H 1.0273237 * 1.6941686 * 1.6618642 * 0.0000000 2.1399521 * 5 C 1.5285980 * 2.0697393 * 2.1470071 * 2.1399521 * 0.0000000 6 H 2.1335943 * 2.8266150 * 2.2708334 * 2.7944258 * 1.0933781 * 7 C 2.5117028 * 3.0971509 3.2850158 2.4941050 * 1.5433118 * 8 C 2.4043349 * 2.2305953 * 3.0205877 3.1898820 1.5367782 * 9 H 2.6457627 * 3.4559661 3.2479225 2.3047746 * 2.1434568 * 10 H 2.7778937 * 3.0710534 3.7284551 2.5924786 * 2.1700700 * 11 C 3.9060595 4.4549336 4.5643059 4.0067236 2.5865896 * 12 O 2.5690720 * 1.8884007 * 3.1711713 3.3358603 2.4038111 * 13 H 4.3178476 4.6505779 5.0342029 4.5708269 2.9019514 * 14 H 4.1653616 4.8412464 4.6065864 4.3753760 2.7983825 * 15 S 5.2046080 5.7857139 5.9123216 4.9772930 4.1648202 16 C 6.6622675 7.2117813 7.3074673 6.6025397 5.3924279 17 H 6.8107831 7.4485514 7.3270566 6.8269140 5.4913800 18 H 7.5107666 8.0700601 8.1766307 7.3427407 6.3292308 19 H 6.8501070 7.2664054 7.5502594 6.8978049 5.4987190 20 O 3.6062788 3.5487225 4.1334216 4.3568192 2.3777763 * 21 H 4.2878536 4.0201504 4.8119807 5.0676650 3.2384393 6 H 7 C 8 C 9 H 10 H 1 N 2.1335943 * 2.5117028 * 2.4043349 * 2.6457627 * 2.7778937 * 2 H 2.8266150 * 3.0971509 2.2305953 * 3.4559661 3.0710534 3 H 2.2708334 * 3.2850158 3.0205877 3.2479225 3.7284551 4 H 2.7944258 * 2.4941050 * 3.1898820 2.3047746 * 2.5924786 * 5 C 1.0933781 * 1.5433118 * 1.5367782 * 2.1434568 * 2.1700700 * 6 H 0.0000000 2.1850923 * 2.1683519 * 2.5285664 * 3.0818744 7 C 2.1850923 * 0.0000000 2.5963422 * 1.0989020 * 1.0974165 * 8 C 2.1683519 * 2.5963422 * 0.0000000 3.4980290 2.7831975 * 9 H 2.5285664 * 1.0989020 * 3.4980290 0.0000000 1.7717534 * 10 H 3.0818744 1.0974165 * 2.7831975 * 1.7717534 * 0.0000000 11 C 2.8031267 * 1.5355295 * 3.2667892 2.1492145 * 2.1706955 * 12 O 3.1344629 3.4525933 1.2161085 * 4.2706086 3.3454079 13 H 3.2091089 2.1811919 * 3.0325462 3.0675155 2.5041922 * 14 H 2.5688691 * 2.1735799 * 3.6053325 2.5205287 * 3.0797072 15 S 4.4583956 2.7230938 * 4.9355743 2.8152457 * 2.9197210 * 16 C 5.4813589 4.1813698 5.9200158 4.4320517 4.4769458 17 H 5.3602858 4.4528296 6.1056095 4.6227263 4.9782378 18 H 6.4614253 5.0103944 6.9047439 5.1364964 5.1961774 19 H 5.6576449 4.4147072 5.7375243 4.9033906 4.5948926 20 O 2.6298834 * 3.0937246 1.3223084 * 4.0933979 3.3974075 21 H 3.5442067 3.9613991 1.8895207 * 4.9946151 4.0916564 11 C 12 O 13 H 14 H 15 S 1 N 3.9060595 2.5690720 * 4.3178476 4.1653616 5.2046080 2 H 4.4549336 1.8884007 * 4.6505779 4.8412464 5.7857139 3 H 4.5643059 3.1711713 5.0342029 4.6065864 5.9123216 4 H 4.0067236 3.3358603 4.5708269 4.3753760 4.9772930 5 C 2.5865896 * 2.4038111 * 2.9019514 * 2.7983825 * 4.1648202 6 H 2.8031267 * 3.1344629 3.2091089 2.5688691 * 4.4583956 7 C 1.5355295 * 3.4525933 2.1811919 * 2.1735799 * 2.7230938 * 8 C 3.2667892 1.2161085 * 3.0325462 3.6053325 4.9355743 9 H 2.1492145 * 4.2706086 3.0675155 2.5205287 * 2.8152457 * 10 H 2.1706955 * 3.3454079 2.5041922 * 3.0797072 2.9197210 * 11 C 0.0000000 4.3388348 1.0934360 * 1.0973062 * 1.8362051 * 12 O 4.3388348 0.0000000 4.0775689 4.7789640 5.8740156 13 H 1.0934360 * 4.0775689 0.0000000 1.7752743 * 2.4359347 * 14 H 1.0973062 * 4.7789640 1.7752743 * 0.0000000 2.4414506 * 15 S 1.8362051 * 5.8740156 2.4359347 * 2.4414506 * 0.0000000 16 C 2.8065901 * 6.9626185 2.9415073 * 2.9963844 * 1.8281418 * 17 H 3.0153623 7.2360871 3.2568554 2.7918943 * 2.4475420 * 18 H 3.7633709 7.9023694 3.9477924 4.0006852 2.3749198 * 19 H 2.9956523 * 6.7375987 2.7141854 * 3.3045455 2.4478622 * 20 O 3.1139835 2.2667807 * 2.5448741 * 3.3170606 4.8468603 21 H 3.9655018 2.3701697 * 3.2381103 4.2269984 5.6084021 16 C 17 H 18 H 19 H 20 O 1 N 6.6622675 6.8107831 7.5107666 6.8501070 3.6062788 2 H 7.2117813 7.4485514 8.0700601 7.2664054 3.5487225 3 H 7.3074673 7.3270566 8.1766307 7.5502594 4.1334216 4 H 6.6025397 6.8269140 7.3427407 6.8978049 4.3568192 5 C 5.3924279 5.4913800 6.3292308 5.4987190 2.3777763 * 6 H 5.4813589 5.3602858 6.4614253 5.6576449 2.6298834 * 7 C 4.1813698 4.4528296 5.0103944 4.4147072 3.0937246 8 C 5.9200158 6.1056095 6.9047439 5.7375243 1.3223084 * 9 H 4.4320517 4.6227263 5.1364964 4.9033906 4.0933979 10 H 4.4769458 4.9782378 5.1961774 4.5948926 3.3974075 11 C 2.8065901 * 3.0153623 3.7633709 2.9956523 * 3.1139835 12 O 6.9626185 7.2360871 7.9023694 6.7375987 2.2667807 * 13 H 2.9415073 * 3.2568554 3.9477924 2.7141854 * 2.5448741 * 14 H 2.9963844 * 2.7918943 * 4.0006852 3.3045455 3.3170606 15 S 1.8281418 * 2.4475420 * 2.3749198 * 2.4478622 * 4.8468603 16 C 0.0000000 1.0932944 * 1.0922183 * 1.0942692 * 5.4281576 17 H 1.0932944 * 0.0000000 1.7774125 * 1.7949334 * 5.5401121 18 H 1.0922183 * 1.7774125 * 0.0000000 1.7792187 * 6.4689535 19 H 1.0942692 * 1.7949334 * 1.7792187 * 0.0000000 5.0795689 20 O 5.4281576 5.5401121 6.4689535 5.0795689 0.0000000 21 H 6.0777572 6.2436046 7.0981218 5.5854712 0.9813539 * 21 H 1 N 4.2878536 2 H 4.0201504 3 H 4.8119807 4 H 5.0676650 5 C 3.2384393 6 H 3.5442067 7 C 3.9613991 8 C 1.8895207 * 9 H 4.9946151 10 H 4.0916564 11 C 3.9655018 12 O 2.3701697 * 13 H 3.2381103 14 H 4.2269984 15 S 5.6084021 16 C 6.0777572 17 H 6.2436046 18 H 7.0981218 19 H 5.5854712 20 O 0.9813539 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 687.5 ( 11.5 MIN) TOTAL WALL CLOCK TIME= 1254.0 SECONDS, CPU UTILIZATION IS 54.82% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 44564641 2974 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.87 TOTAL CPU TIME= 689.3 ( 11.5 MIN) TOTAL WALL CLOCK TIME= 1282.0 SECONDS, CPU UTILIZATION IS 53.77% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.6029043135 -800.6029043135 0.005669794 0.002201603 2 1 0 -800.6031002759 -0.0001959624 0.002754792 0.000415308 3 2 0 -800.6030963801 0.0000038959 0.001172205 0.000730155 4 3 0 -800.6031054107 -0.0000090306 0.000365921 0.000215820 5 4 0 -800.6031058773 -0.0000004667 0.000090742 0.000055626 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -800.6143692134 -0.0112633360 0.006301638 0.001634200 7 6 0 -800.6144140456 -0.0000448323 0.002516491 0.000413879 8 7 0 -800.6144107090 0.0000033366 0.001063042 0.000666811 9 8 0 -800.6144180421 -0.0000073331 0.000354895 0.000161431 10 9 0 -800.6144184141 -0.0000003719 0.000056169 0.000037328 11 10 0 -800.6144184373 -0.0000000233 0.000023087 0.000009809 12 11 0 -800.6144184389 -0.0000000016 0.000003938 0.000003277 13 12 0 -800.6144184391 -0.0000000002 0.000001214 0.000000972 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 31.0 SECONDS ( 2.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6144184391 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2241616121 TOTAL ELECTRON NUMBER = 80.0001129598 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 32.20 TOTAL CPU TIME= 721.5 ( 12.0 MIN) TOTAL WALL CLOCK TIME= 1321.0 SECONDS, CPU UTILIZATION IS 54.62% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 721.6 ( 12.0 MIN) TOTAL WALL CLOCK TIME= 1321.0 SECONDS, CPU UTILIZATION IS 54.63% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.43 TOTAL CPU TIME= 729.0 ( 12.2 MIN) TOTAL WALL CLOCK TIME= 1329.0 SECONDS, CPU UTILIZATION IS 54.86% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.42 TOTAL CPU TIME= 731.4 ( 12.2 MIN) TOTAL WALL CLOCK TIME= 1331.0 SECONDS, CPU UTILIZATION IS 54.95% NSERCH= 16 ENERGY= -800.6144184 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 0.0005939 -0.0000132 -0.0013549 2 H 1.0 0.0001451 0.0002920 0.0003227 3 H 1.0 -0.0004709 0.0002461 0.0004748 4 H 1.0 -0.0002740 -0.0003281 0.0005255 5 C 6.0 0.0002300 0.0002625 0.0003860 6 H 1.0 0.0001362 -0.0000007 -0.0000453 7 C 6.0 -0.0001727 -0.0002280 -0.0000982 8 C 6.0 -0.0012596 0.0001939 -0.0007824 9 H 1.0 -0.0000264 -0.0000410 -0.0000111 10 H 1.0 0.0000933 0.0000917 -0.0001941 11 C 6.0 -0.0000812 0.0002877 0.0001504 12 O 8.0 0.0011643 -0.0003936 0.0007065 13 H 1.0 -0.0000400 0.0000873 0.0000835 14 H 1.0 0.0001731 -0.0000705 -0.0001638 15 S 16.0 0.0002808 -0.0000613 -0.0000376 16 C 6.0 -0.0008600 -0.0004191 0.0000558 17 H 1.0 -0.0000020 0.0001502 0.0002489 18 H 1.0 0.0003872 -0.0000771 -0.0001694 19 H 1.0 0.0001569 0.0004484 -0.0001048 20 O 8.0 -0.0007499 -0.0015622 -0.0003695 21 H 1.0 0.0005758 0.0011350 0.0003769 MAXIMUM GRADIENT = 0.0015622 RMS GRADIENT = 0.0004822 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000252200 PREDICTED ENERGY CHANGE WAS -0.0000225772 RATIO= 1.117 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.062960 RADIUS OF STEP TAKEN= 0.06296 CURRENT TRUST RADIUS= 0.12406 BEGINNING GEOMETRY SEARCH POINT NSERCH= 17 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.4707247325 -1.6232021241 -0.1636475094 H 1.0 3.1507154703 -1.1639940246 0.4845637169 H 1.0 2.9926705107 -1.9851897410 -0.9701410623 H 1.0 2.0234956649 -2.4189101193 0.3083926981 C 6.0 1.4645005638 -0.5365352238 -0.5423256524 H 1.0 1.3827742835 -0.5190024184 -1.6321713945 C 6.0 0.1001153396 -0.8501608766 0.1036770383 C 6.0 2.1352247378 0.7548299462 -0.0442177285 H 1.0 -0.1557037831 -1.8847685664 -0.1634904388 H 1.0 0.1919982312 -0.8029879894 1.1959284846 C 6.0 -1.0423125585 0.0599088763 -0.3660257540 O 8.0 3.1157515159 0.7193341120 0.6728612947 H 1.0 -0.8798247947 1.0915732202 -0.0421709431 H 1.0 -1.1070786684 0.0503302688 -1.4613943588 S 16.0 -2.5994089969 -0.5860377576 0.3606111801 C 6.0 -3.7768898544 0.6651976175 -0.2594445574 H 1.0 -3.8194865068 0.6609173924 -1.3517138830 H 1.0 -4.7564438853 0.3831779606 0.1341226293 H 1.0 -3.5250375741 1.6635138316 0.1098546518 O 8.0 1.5197068557 1.8417614977 -0.4803466123 H 1.0 1.9746413988 2.6344962373 -0.1276280638 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0456755 * 1.0265935 * 1.0276123 * 1.5286364 * 2 H 1.0456755 * 0.0000000 1.6779471 * 1.6960174 * 2.0716001 * 3 H 1.0265935 * 1.6779471 * 0.0000000 1.6619452 * 2.1487041 * 4 H 1.0276123 * 1.6960174 * 1.6619452 * 0.0000000 2.1399842 * 5 C 1.5286364 * 2.0716001 * 2.1487041 * 2.1399842 * 0.0000000 6 H 2.1352882 * 2.8323485 * 2.2759076 * 2.7903337 * 1.0930464 * 7 C 2.5077568 * 3.0902633 3.2875905 2.4904366 * 1.5418260 * 8 C 2.4045499 * 2.2344388 * 3.0166629 3.1952220 1.5380528 * 9 H 2.6394211 * 3.4455621 3.2516196 2.2927911 * 2.1415675 * 10 H 2.7773715 * 3.0643715 3.7327233 2.5987126 * 2.1706650 * 11 C 3.9006731 4.4500477 4.5638221 3.9998205 2.5828161 * 12 O 2.5696853 * 1.8930408 * 3.1668683 3.3428187 2.4042705 * 13 H 4.3140403 4.6486867 5.0322777 4.5689887 2.8977152 * 14 H 4.1575876 4.8363361 4.6035437 4.3623147 2.7932272 * 15 S 5.2016164 5.7804264 5.9160697 4.9732681 4.1633047 16 C 6.6542196 7.2035551 7.3045595 6.5938329 5.3848266 17 H 6.7967243 7.4354511 7.3179891 6.8104135 5.4780947 18 H 7.5064102 8.0647207 8.1778566 7.3382319 6.3248403 19 H 6.8429870 7.2595376 7.5471814 6.8914312 5.4919073 20 O 3.6070357 3.5532812 4.1297792 4.3622512 2.3797446 * 21 H 4.2866527 4.0232396 4.8049672 5.0724172 3.2384654 6 H 7 C 8 C 9 H 10 H 1 N 2.1352882 * 2.5077568 * 2.4045499 * 2.6394211 * 2.7773715 * 2 H 2.8323485 * 3.0902633 2.2344388 * 3.4455621 3.0643715 3 H 2.2759076 * 3.2875905 3.0166629 3.2516196 3.7327233 4 H 2.7903337 * 2.4904366 * 3.1952220 2.2927911 * 2.5987126 * 5 C 1.0930464 * 1.5418260 * 1.5380528 * 2.1415675 * 2.1706650 * 6 H 0.0000000 2.1835864 * 2.1703519 * 2.5276977 * 3.0816788 7 C 2.1835864 * 0.0000000 2.5960621 * 1.0987424 * 1.0971240 * 8 C 2.1703519 * 2.5960621 * 0.0000000 3.4971502 2.7822452 * 9 H 2.5276977 * 1.0987424 * 3.4971502 0.0000000 1.7717691 * 10 H 3.0816788 1.0971240 * 2.7822452 * 1.7717691 * 0.0000000 11 C 2.7963028 * 1.5342715 * 3.2685194 2.1468270 * 2.1697500 * 12 O 3.1384492 3.4469330 1.2152757 * 4.2641828 3.3375735 13 H 3.2002203 2.1798820 * 3.0337969 3.0655636 2.5042079 * 14 H 2.5598188 * 2.1720152 * 3.6079413 2.5167988 * 3.0784927 15 S 4.4534773 2.7245564 * 4.9374659 2.8165723 * 2.9217763 * 16 C 5.4688978 4.1784373 5.9167099 4.4299575 4.4750142 17 H 5.3417586 4.4457619 6.0972905 4.6168924 4.9724753 18 H 6.4516450 5.0108102 6.9039863 5.1379923 5.1982209 19 H 5.6466494 4.4113867 5.7348072 4.9007587 4.5912463 20 O 2.6303340 * 3.0988336 1.3230612 * 4.0981002 3.4010893 21 H 3.5437990 3.9636076 1.8883563 * 4.9963398 4.0921775 11 C 12 O 13 H 14 H 15 S 1 N 3.9006731 2.5696853 * 4.3140403 4.1575876 5.2016164 2 H 4.4500477 1.8930408 * 4.6486867 4.8363361 5.7804264 3 H 4.5638221 3.1668683 5.0322777 4.6035437 5.9160697 4 H 3.9998205 3.3428187 4.5689887 4.3623147 4.9732681 5 C 2.5828161 * 2.4042705 * 2.8977152 * 2.7932272 * 4.1633047 6 H 2.7963028 * 3.1384492 3.2002203 2.5598188 * 4.4534773 7 C 1.5342715 * 3.4469330 2.1798820 * 2.1720152 * 2.7245564 * 8 C 3.2685194 1.2152757 * 3.0337969 3.6079413 4.9374659 9 H 2.1468270 * 4.2641828 3.0655636 2.5167988 * 2.8165723 * 10 H 2.1697500 * 3.3375735 2.5042079 * 3.0784927 2.9217763 * 11 C 0.0000000 4.3363147 1.0934421 * 1.0973235 * 1.8357008 * 12 O 4.3363147 0.0000000 4.0760843 4.7785885 5.8706521 13 H 1.0934421 * 4.0760843 0.0000000 1.7748313 * 2.4358945 * 14 H 1.0973235 * 4.7785885 1.7748313 * 0.0000000 2.4396144 * 15 S 1.8357008 * 5.8706521 2.4358945 * 2.4396144 * 0.0000000 16 C 2.8027927 * 6.9556186 2.9363225 * 2.9917615 * 1.8266144 * 17 H 3.0075717 7.2249459 3.2468413 2.7824455 * 2.4444925 * 18 H 3.7615719 7.8977656 3.9447533 3.9967898 2.3756001 * 19 H 2.9936490 * 6.7311612 2.7106048 * 3.3041958 2.4454344 * 20 O 3.1228211 2.2665150 * 2.5519664 * 3.3274138 4.8547435 21 H 3.9733292 2.3687046 * 3.2459038 4.2371978 5.6153498 16 C 17 H 18 H 19 H 20 O 1 N 6.6542196 6.7967243 7.5064102 6.8429870 3.6070357 2 H 7.2035551 7.4354511 8.0647207 7.2595376 3.5532812 3 H 7.3045595 7.3179891 8.1778566 7.5471814 4.1297792 4 H 6.5938329 6.8104135 7.3382319 6.8914312 4.3622512 5 C 5.3848266 5.4780947 6.3248403 5.4919073 2.3797446 * 6 H 5.4688978 5.3417586 6.4516450 5.6466494 2.6303340 * 7 C 4.1784373 4.4457619 5.0108102 4.4113867 3.0988336 8 C 5.9167099 6.0972905 6.9039863 5.7348072 1.3230612 * 9 H 4.4299575 4.6168924 5.1379923 4.9007587 4.0981002 10 H 4.4750142 4.9724753 5.1982209 4.5912463 3.4010893 11 C 2.8027927 * 3.0075717 3.7615719 2.9936490 * 3.1228211 12 O 6.9556186 7.2249459 7.8977656 6.7311612 2.2665150 * 13 H 2.9363225 * 3.2468413 3.9447533 2.7106048 * 2.5519664 * 14 H 2.9917615 * 2.7824455 * 3.9967898 3.3041958 3.3274138 15 S 1.8266144 * 2.4444925 * 2.3756001 * 2.4454344 * 4.8547435 16 C 0.0000000 1.0931080 * 1.0926831 * 1.0938221 * 5.4301968 17 H 1.0931080 * 0.0000000 1.7784090 * 1.7966865 * 5.5372068 18 H 1.0926831 * 1.7784090 * 0.0000000 1.7765726 * 6.4726429 19 H 1.0938221 * 1.7966865 * 1.7765726 * 0.0000000 5.0822786 20 O 5.4301968 5.5372068 6.4726429 5.0822786 0.0000000 21 H 6.0807585 6.2422206 7.1024261 5.5897830 0.9796960 * 21 H 1 N 4.2866527 2 H 4.0232396 3 H 4.8049672 4 H 5.0724172 5 C 3.2384654 6 H 3.5437990 7 C 3.9636076 8 C 1.8883563 * 9 H 4.9963398 10 H 4.0921775 11 C 3.9733292 12 O 2.3687046 * 13 H 3.2459038 14 H 4.2371978 15 S 5.6153498 16 C 6.0807585 17 H 6.2422206 18 H 7.1024261 19 H 5.5897830 20 O 0.9796960 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 731.5 ( 12.2 MIN) TOTAL WALL CLOCK TIME= 1331.0 SECONDS, CPU UTILIZATION IS 54.96% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 44583946 2974 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.65 TOTAL CPU TIME= 733.1 ( 12.2 MIN) TOTAL WALL CLOCK TIME= 1362.0 SECONDS, CPU UTILIZATION IS 53.83% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.6028987715 -800.6028987715 0.006733588 0.001547216 2 1 0 -800.6030367328 -0.0001379613 0.002551630 0.000377719 3 2 0 -800.6030335688 0.0000031640 0.001291616 0.000744142 4 3 0 -800.6030411592 -0.0000075905 0.000353137 0.000225557 5 4 0 -800.6030416876 -0.0000005284 0.000101845 0.000036370 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -800.6143858852 -0.0113441976 0.006203404 0.001465875 7 6 0 -800.6144306952 -0.0000448100 0.002479641 0.000425948 8 7 0 -800.6144272937 0.0000034015 0.001058759 0.000701564 9 8 0 -800.6144346618 -0.0000073681 0.000358423 0.000159398 10 9 0 -800.6144350261 -0.0000003644 0.000056936 0.000037982 11 10 0 -800.6144350497 -0.0000000235 0.000023513 0.000010553 12 11 0 -800.6144350513 -0.0000000016 0.000004016 0.000003489 13 12 0 -800.6144350514 -0.0000000002 0.000001184 0.000001003 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 30.6 SECONDS ( 2.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6144350514 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2257622315 TOTAL ELECTRON NUMBER = 80.0001263768 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 31.79 TOTAL CPU TIME= 764.9 ( 12.7 MIN) TOTAL WALL CLOCK TIME= 1399.0 SECONDS, CPU UTILIZATION IS 54.68% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 765.0 ( 12.7 MIN) TOTAL WALL CLOCK TIME= 1399.0 SECONDS, CPU UTILIZATION IS 54.68% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.38 TOTAL CPU TIME= 772.3 ( 12.9 MIN) TOTAL WALL CLOCK TIME= 1407.0 SECONDS, CPU UTILIZATION IS 54.89% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.40 TOTAL CPU TIME= 774.7 ( 12.9 MIN) TOTAL WALL CLOCK TIME= 1409.0 SECONDS, CPU UTILIZATION IS 54.98% NSERCH= 17 ENERGY= -800.6144351 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 -0.0002499 0.0009400 0.0002473 2 H 1.0 0.0004042 0.0000789 -0.0002170 3 H 1.0 0.0002485 -0.0001854 -0.0000949 4 H 1.0 -0.0004980 -0.0006458 0.0003788 5 C 6.0 -0.0007082 -0.0001246 -0.0002554 6 H 1.0 -0.0000279 0.0001211 0.0001228 7 C 6.0 0.0004288 -0.0000582 -0.0000423 8 C 6.0 0.0002112 0.0000900 -0.0002137 9 H 1.0 0.0000033 0.0001758 -0.0001079 10 H 1.0 -0.0000891 0.0000975 -0.0003244 11 C 6.0 0.0002296 -0.0002005 0.0004926 12 O 8.0 0.0002176 -0.0003141 0.0002806 13 H 1.0 0.0000080 0.0000100 0.0000120 14 H 1.0 0.0001158 -0.0001334 -0.0001196 15 S 16.0 0.0000028 0.0004064 -0.0004693 16 C 6.0 -0.0001689 -0.0003653 -0.0002849 17 H 1.0 0.0001709 -0.0001656 0.0003096 18 H 1.0 0.0001284 0.0001513 0.0000958 19 H 1.0 -0.0000750 0.0000519 0.0001933 20 O 8.0 -0.0003333 0.0001895 0.0001616 21 H 1.0 -0.0000188 -0.0001196 -0.0001650 MAXIMUM GRADIENT = 0.0009400 RMS GRADIENT = 0.0002789 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000166124 PREDICTED ENERGY CHANGE WAS -0.0000187149 RATIO= 0.888 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.063023 RADIUS OF STEP TAKEN= 0.06302 CURRENT TRUST RADIUS= 0.08904 BEGINNING GEOMETRY SEARCH POINT NSERCH= 18 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.4695023985 -1.6236629962 -0.1685166493 H 1.0 3.1432141839 -1.1685001869 0.4904906709 H 1.0 2.9972073813 -1.9756769207 -0.9757753455 H 1.0 2.0210919744 -2.4247723337 0.2936879620 C 6.0 1.4627237119 -0.5350043883 -0.5420471111 H 1.0 1.3761452440 -0.5178056905 -1.6316947687 C 6.0 0.1003694116 -0.8483887971 0.1082484902 C 6.0 2.1356769894 0.7556287371 -0.0437128161 H 1.0 -0.1553486513 -1.8844698618 -0.1545995613 H 1.0 0.1949807021 -0.7996096819 1.2004241387 C 6.0 -1.0433697055 0.0583787030 -0.3635317881 O 8.0 3.1144757820 0.7186965511 0.6750614017 H 1.0 -0.8808745939 1.0915988930 -0.0440356015 H 1.0 -1.1102967844 0.0451337403 -1.4584195205 S 16.0 -2.5991449665 -0.5832037168 0.3698664021 C 6.0 -3.7747808469 0.6641996510 -0.2611263111 H 1.0 -3.8163019749 0.6544030796 -1.3539075723 H 1.0 -4.7561805684 0.3831464361 0.1298438539 H 1.0 -3.5239272636 1.6645686784 0.1025977021 O 8.0 1.5247585850 1.8446662813 -0.4828173039 H 1.0 1.9802116737 2.6349259428 -0.1247425366 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0465904 * 1.0266708 * 1.0278527 * 1.5291520 * 2 H 1.0465904 * 0.0000000 1.6801156 * 1.6959096 * 2.0715935 * 3 H 1.0266708 * 1.6801156 * 0.0000000 1.6631371 * 2.1490225 * 4 H 1.0278527 * 1.6959096 * 1.6631371 * 0.0000000 2.1404325 * 5 C 1.5291520 * 2.0715935 * 2.1490225 * 2.1404325 * 0.0000000 6 H 2.1352378 * 2.8371829 * 2.2767216 * 2.7856017 * 1.0932171 * 7 C 2.5080750 * 3.0834209 3.2920444 2.4916958 * 1.5417858 * 8 C 2.4058355 * 2.2366888 * 3.0118110 3.2003000 1.5384853 * 9 H 2.6378129 * 3.4364620 3.2590271 2.2868717 * 2.1422724 * 10 H 2.7796604 * 3.0548595 3.7378406 2.6072987 * 2.1710353 * 11 C 3.8996879 4.4454551 4.5649192 3.9986125 2.5815645 * 12 O 2.5718209 * 1.8964187 * 3.1620661 3.3499747 2.4044550 * 13 H 4.3142982 4.6461873 5.0314848 4.5716883 2.8959121 * 14 H 4.1549602 4.8335819 4.6030655 4.3561350 2.7922631 * 15 S 5.2022685 5.7733708 5.9218994 4.9743108 4.1632543 16 C 6.6508620 7.1959969 7.3033894 6.5910324 5.3803774 17 H 6.7901453 7.4269540 7.3132903 6.8022835 5.4719210 18 H 7.5051181 8.0584186 8.1793316 7.3377569 6.3221206 19 H 6.8415765 7.2544824 7.5458249 6.8924933 5.4882034 20 O 3.6084115 3.5561073 4.1238496 4.3677698 2.3812159 * 21 H 4.2868288 4.0245667 4.7975198 5.0771352 3.2388880 6 H 7 C 8 C 9 H 10 H 1 N 2.1352378 * 2.5080750 * 2.4058355 * 2.6378129 * 2.7796604 * 2 H 2.8371829 * 3.0834209 2.2366888 * 3.4364620 3.0548595 3 H 2.2767216 * 3.2920444 3.0118110 3.2590271 3.7378406 4 H 2.7856017 * 2.4916958 * 3.2003000 2.2868717 * 2.6072987 * 5 C 1.0932171 * 1.5417858 * 1.5384853 * 2.1422724 * 2.1710353 * 6 H 0.0000000 2.1827258 * 2.1726045 * 2.5288446 * 3.0814705 7 C 2.1827258 * 0.0000000 2.5958508 * 1.0990654 * 1.0973506 * 8 C 2.1726045 * 2.5958508 * 0.0000000 3.4973154 2.7808174 * 9 H 2.5288446 * 1.0990654 * 3.4973154 0.0000000 1.7708025 * 10 H 3.0814705 1.0973506 * 2.7808174 * 1.7708025 * 0.0000000 11 C 2.7918235 * 1.5339306 * 3.2702874 2.1463678 * 2.1715464 * 12 O 3.1419508 3.4441066 1.2149269 * 4.2610520 3.3323732 13 H 3.1945240 2.1793537 * 3.0352034 3.0652239 2.5065543 * 14 H 2.5552532 * 2.1722209 * 3.6114462 2.5169908 * 3.0800634 15 S 4.4512309 2.7250954 * 4.9378193 2.8178890 * 2.9229772 * 16 C 5.4596368 4.1762604 5.9151619 4.4280192 4.4763684 17 H 5.3303609 4.4425892 6.0953187 4.6137615 4.9728415 18 H 6.4436133 5.0103117 6.9040977 5.1371827 5.2018316 19 H 5.6374852 4.4102736 5.7339950 4.8999129 4.5943089 20 O 2.6312125 * 3.1033512 1.3236453 * 4.1032845 3.4049679 21 H 3.5461977 3.9650439 1.8874568 * 4.9986446 4.0913508 11 C 12 O 13 H 14 H 15 S 1 N 3.8996879 2.5718209 * 4.3142982 4.1549602 5.2022685 2 H 4.4454551 1.8964187 * 4.6461873 4.8335819 5.7733708 3 H 4.5649192 3.1620661 5.0314848 4.6030655 5.9218994 4 H 3.9986125 3.3499747 4.5716883 4.3561350 4.9743108 5 C 2.5815645 * 2.4044550 * 2.8959121 * 2.7922631 * 4.1632543 6 H 2.7918235 * 3.1419508 3.1945240 2.5552532 * 4.4512309 7 C 1.5339306 * 3.4441066 2.1793537 * 2.1722209 * 2.7250954 * 8 C 3.2702874 1.2149269 * 3.0352034 3.6114462 4.9378193 9 H 2.1463678 * 4.2610520 3.0652239 2.5169908 * 2.8178890 * 10 H 2.1715464 * 3.3323732 2.5065543 * 3.0800634 2.9229772 * 11 C 0.0000000 4.3361705 1.0936299 * 1.0970113 * 1.8357390 * 12 O 4.3361705 0.0000000 4.0766385 4.7805994 5.8680108 13 H 1.0936299 * 4.0766385 0.0000000 1.7743184 * 2.4348987 * 14 H 1.0970113 * 4.7805994 1.7743184 * 0.0000000 2.4401037 * 15 S 1.8357390 * 5.8680108 2.4348987 * 2.4401037 * 0.0000000 16 C 2.7996630 * 6.9527890 2.9333414 * 2.9860055 * 1.8265505 * 17 H 3.0042042 7.2219477 3.2440158 2.7757154 * 2.4463316 * 18 H 3.7595024 7.8966504 3.9433660 3.9911529 2.3757622 * 19 H 2.9917033 * 6.7298428 2.7084171 * 3.2992357 2.4452271 * 20 O 3.1305487 2.2662065 * 2.5586541 * 3.3367100 4.8608850 21 H 3.9796558 2.3660466 * 3.2517974 4.2469943 5.6188525 16 C 17 H 18 H 19 H 20 O 1 N 6.6508620 6.7901453 7.5051181 6.8415765 3.6084115 2 H 7.1959969 7.4269540 8.0584186 7.2544824 3.5561073 3 H 7.3033894 7.3132903 8.1793316 7.5458249 4.1238496 4 H 6.5910324 6.8022835 7.3377569 6.8924933 4.3677698 5 C 5.3803774 5.4719210 6.3221206 5.4882034 2.3812159 * 6 H 5.4596368 5.3303609 6.4436133 5.6374852 2.6312125 * 7 C 4.1762604 4.4425892 5.0103117 4.4102736 3.1033512 8 C 5.9151619 6.0953187 6.9040977 5.7339950 1.3236453 * 9 H 4.4280192 4.6137615 5.1371827 4.8999129 4.1032845 10 H 4.4763684 4.9728415 5.2018316 4.5943089 3.4049679 11 C 2.7996630 * 3.0042042 3.7595024 2.9917033 * 3.1305487 12 O 6.9527890 7.2219477 7.8966504 6.7298428 2.2662065 * 13 H 2.9333414 * 3.2440158 3.9433660 2.7084171 * 2.5586541 * 14 H 2.9860055 * 2.7757154 * 3.9911529 3.2992357 3.3367100 15 S 1.8265505 * 2.4463316 * 2.3757622 * 2.4452271 * 4.8608850 16 C 0.0000000 1.0936137 * 1.0931578 * 1.0936000 * 5.4339458 17 H 1.0936137 * 0.0000000 1.7772086 * 1.7964758 * 5.5409794 18 H 1.0931578 * 1.7772086 * 0.0000000 1.7779858 * 6.4777767 19 H 1.0936000 * 1.7964758 * 1.7779858 * 0.0000000 5.0857030 20 O 5.4339458 5.5409794 6.4777767 5.0857030 0.0000000 21 H 6.0845954 6.2476306 7.1073417 5.5936412 0.9798803 * 21 H 1 N 4.2868288 2 H 4.0245667 3 H 4.7975198 4 H 5.0771352 5 C 3.2388880 6 H 3.5461977 7 C 3.9650439 8 C 1.8874568 * 9 H 4.9986446 10 H 4.0913508 11 C 3.9796558 12 O 2.3660466 * 13 H 3.2517974 14 H 4.2469943 15 S 5.6188525 16 C 6.0845954 17 H 6.2476306 18 H 7.1073417 19 H 5.5936412 20 O 0.9798803 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 774.8 ( 12.9 MIN) TOTAL WALL CLOCK TIME= 1409.0 SECONDS, CPU UTILIZATION IS 54.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 44592708 2976 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.72 TOTAL CPU TIME= 776.5 ( 12.9 MIN) TOTAL WALL CLOCK TIME= 1437.0 SECONDS, CPU UTILIZATION IS 54.03% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.6028404036 -800.6028404036 0.006293173 0.001505155 2 1 0 -800.6029758131 -0.0001354095 0.002590807 0.000559433 3 2 0 -800.6029688767 0.0000069364 0.001471504 0.001037128 4 3 0 -800.6029820188 -0.0000131421 0.000408495 0.000197708 5 4 0 -800.6029826037 -0.0000005849 0.000070716 0.000041210 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -800.6143980869 -0.0114154832 0.006167100 0.001588265 7 6 0 -800.6144430264 -0.0000449395 0.002493680 0.000419131 8 7 0 -800.6144396125 0.0000034139 0.001074835 0.000684581 9 8 0 -800.6144470015 -0.0000073890 0.000361866 0.000157583 10 9 0 -800.6144473686 -0.0000003672 0.000055405 0.000036608 11 10 0 -800.6144473922 -0.0000000236 0.000023083 0.000009559 12 11 0 -800.6144473938 -0.0000000016 0.000003909 0.000003276 13 12 0 -800.6144473939 -0.0000000002 0.000001215 0.000000976 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 30.6 SECONDS ( 2.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6144473939 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2245795247 TOTAL ELECTRON NUMBER = 80.0001379295 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 31.82 TOTAL CPU TIME= 808.3 ( 13.5 MIN) TOTAL WALL CLOCK TIME= 1472.0 SECONDS, CPU UTILIZATION IS 54.91% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 808.3 ( 13.5 MIN) TOTAL WALL CLOCK TIME= 1473.0 SECONDS, CPU UTILIZATION IS 54.88% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.34 TOTAL CPU TIME= 815.7 ( 13.6 MIN) TOTAL WALL CLOCK TIME= 1480.0 SECONDS, CPU UTILIZATION IS 55.11% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.39 TOTAL CPU TIME= 818.1 ( 13.6 MIN) TOTAL WALL CLOCK TIME= 1482.0 SECONDS, CPU UTILIZATION IS 55.20% NSERCH= 18 ENERGY= -800.6144474 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 -0.0002303 0.0002923 -0.0008038 2 H 1.0 0.0005427 0.0004219 0.0005842 3 H 1.0 0.0001267 -0.0002303 -0.0002990 4 H 1.0 -0.0005568 -0.0006861 0.0006879 5 C 6.0 -0.0007126 0.0001083 -0.0000359 6 H 1.0 -0.0001341 -0.0000640 -0.0000141 7 C 6.0 0.0003386 0.0004283 -0.0001280 8 C 6.0 0.0006048 -0.0000747 0.0005342 9 H 1.0 -0.0000928 0.0000178 -0.0000088 10 H 1.0 0.0000303 -0.0001473 -0.0001691 11 C 6.0 0.0001877 -0.0005412 -0.0001580 12 O 8.0 -0.0000290 -0.0000636 -0.0001374 13 H 1.0 -0.0000270 0.0000466 0.0000764 14 H 1.0 0.0001366 0.0000277 0.0000512 15 S 16.0 -0.0000254 0.0002529 -0.0000994 16 C 6.0 0.0004994 -0.0000549 -0.0000019 17 H 1.0 -0.0001171 -0.0000480 0.0000489 18 H 1.0 -0.0001640 -0.0000939 -0.0000030 19 H 1.0 -0.0000029 -0.0000440 0.0000600 20 O 8.0 -0.0004652 0.0005680 -0.0002404 21 H 1.0 0.0000903 -0.0001158 0.0000559 MAXIMUM GRADIENT = 0.0008038 RMS GRADIENT = 0.0003086 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000123425 PREDICTED ENERGY CHANGE WAS -0.0000110625 RATIO= 1.116 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.060202 RADIUS OF STEP TAKEN= 0.06020 CURRENT TRUST RADIUS= 0.08913 BEGINNING GEOMETRY SEARCH POINT NSERCH= 19 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.4697556767 -1.6239332964 -0.1733281015 H 1.0 3.1397892451 -1.1717908266 0.4903811531 H 1.0 3.0007613557 -1.9662246588 -0.9823566902 H 1.0 2.0222829041 -2.4293319432 0.2802317317 C 6.0 1.4611338367 -0.5347931496 -0.5410407354 H 1.0 1.3704911334 -0.5161754063 -1.6304419906 C 6.0 0.1001331729 -0.8481684829 0.1135658787 C 6.0 2.1354293070 0.7553494360 -0.0424531093 H 1.0 -0.1546558450 -1.8852673397 -0.1462290603 H 1.0 0.1977774622 -0.7964746725 1.2058424687 C 6.0 -1.0446658672 0.0572757395 -0.3584356708 O 8.0 3.1122193288 0.7174667052 0.6785906002 H 1.0 -0.8815380530 1.0917344273 -0.0439129893 H 1.0 -1.1139932156 0.0397974479 -1.4532882067 S 16.0 -2.6003544004 -0.5805990324 0.3783706722 C 6.0 -3.7739154765 0.6637066721 -0.2637075670 H 1.0 -3.8122060627 0.6482951401 -1.3570044943 H 1.0 -4.7566765404 0.3865189312 0.1254035041 H 1.0 -3.5224150689 1.6665972266 0.0923291601 O 8.0 1.5282391245 1.8453436344 -0.4837468542 H 1.0 1.9825406650 2.6349255678 -0.1234759636 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0458909 * 1.0264783 * 1.0269447 * 1.5292995 * 2 H 1.0458909 * 0.0000000 1.6791101 * 1.6954035 * 2.0706234 * 3 H 1.0264783 * 1.6791101 * 0.0000000 1.6631350 * 2.1480710 * 4 H 1.0269447 * 1.6954035 * 1.6631350 * 0.0000000 2.1397790 * 5 C 1.5292995 * 2.0706234 * 2.1480710 * 2.1397790 * 0.0000000 6 H 2.1351091 * 2.8386860 * 2.2760576 * 2.7813081 * 1.0933242 * 7 C 2.5098267 * 3.0799724 3.2961705 2.4944969 * 1.5424126 * 8 C 2.4062188 * 2.2375256 * 3.0065235 3.2029866 1.5387436 * 9 H 2.6375302 * 3.4304066 3.2653210 2.2840616 * 2.1425296 * 10 H 2.7836459 * 3.0509311 3.7434275 2.6175940 * 2.1716693 * 11 C 3.9002420 4.4430574 4.5661048 3.9996611 2.5812637 * 12 O 2.5730680 * 1.8988093 * 3.1580640 3.3539518 2.4045246 * 13 H 4.3154107 4.6454376 5.0303120 4.5754950 2.8949680 * 14 H 4.1532582 4.8311967 4.6018590 4.3517720 2.7917072 * 15 S 5.2056637 5.7715945 5.9282405 4.9795803 4.1645050 16 C 6.6501800 7.1928446 7.3026873 6.5923193 5.3776442 17 H 6.7843316 7.4199586 7.3070240 6.7965868 5.4656755 18 H 7.5068290 8.0570286 8.1817100 7.3421577 6.3209279 19 H 6.8413650 7.2525760 7.5434856 6.8960582 5.4848005 20 O 3.6081430 3.5565601 4.1164288 4.3704226 2.3817718 * 21 H 4.2869269 4.0258086 4.7900974 5.0804787 3.2393429 6 H 7 C 8 C 9 H 10 H 1 N 2.1351091 * 2.5098267 * 2.4062188 * 2.6375302 * 2.7836459 * 2 H 2.8386860 * 3.0799724 2.2375256 * 3.4304066 3.0509311 3 H 2.2760576 * 3.2961705 3.0065235 3.2653210 3.7434275 4 H 2.7813081 * 2.4944969 * 3.2029866 2.2840616 * 2.6175940 * 5 C 1.0933242 * 1.5424126 * 1.5387436 * 2.1425296 * 2.1716693 * 6 H 0.0000000 2.1830236 * 2.1733878 * 2.5304889 * 3.0819368 7 C 2.1830236 * 0.0000000 2.5957739 * 1.0990837 * 1.0978501 * 8 C 2.1733878 * 2.5957739 * 0.0000000 3.4968724 2.7786498 * 9 H 2.5304889 * 1.0990837 * 3.4968724 0.0000000 1.7713769 * 10 H 3.0819368 1.0978501 * 2.7786498 * 1.7713769 * 0.0000000 11 C 2.7892346 * 1.5340077 * 3.2711095 2.1472362 * 2.1724459 * 12 O 3.1443793 3.4413848 1.2146843 * 4.2575845 3.3262568 13 H 3.1896840 2.1798397 * 3.0356629 3.0661647 2.5084147 * 14 H 2.5520877 * 2.1720079 * 3.6140306 2.5168644 * 3.0807579 15 S 4.4505160 2.7266001 * 4.9385725 2.8211355 * 2.9258937 * 16 C 5.4520642 4.1756861 5.9141954 4.4283304 4.4795147 17 H 5.3189388 4.4394120 6.0921156 4.6111376 4.9734809 18 H 6.4373934 5.0113066 6.9040086 5.1393960 5.2070564 19 H 5.6278742 4.4099153 5.7323417 4.9004545 4.5985288 20 O 2.6299366 * 3.1066504 1.3234453 * 4.1065207 3.4064709 21 H 3.5461230 3.9663070 1.8875238 * 5.0000271 4.0898624 11 C 12 O 13 H 14 H 15 S 1 N 3.9002420 2.5730680 * 4.3154107 4.1532582 5.2056637 2 H 4.4430574 1.8988093 * 4.6454376 4.8311967 5.7715945 3 H 4.5661048 3.1580640 5.0303120 4.6018590 5.9282405 4 H 3.9996611 3.3539518 4.5754950 4.3517720 4.9795803 5 C 2.5812637 * 2.4045246 * 2.8949680 * 2.7917072 * 4.1645050 6 H 2.7892346 * 3.1443793 3.1896840 2.5520877 * 4.4505160 7 C 1.5340077 * 3.4413848 2.1798397 * 2.1720079 * 2.7266001 * 8 C 3.2711095 1.2146843 * 3.0356629 3.6140306 4.9385725 9 H 2.1472362 * 4.2575845 3.0661647 2.5168644 * 2.8211355 * 10 H 2.1724459 * 3.3262568 2.5084147 * 3.0807579 2.9258937 * 11 C 0.0000000 4.3348553 1.0934532 * 1.0971845 * 1.8357382 * 12 O 4.3348553 0.0000000 4.0758049 4.7817377 5.8658849 13 H 1.0934532 * 4.0758049 0.0000000 1.7739632 * 2.4350261 * 14 H 1.0971845 * 4.7817377 1.7739632 * 0.0000000 2.4390850 * 15 S 1.8357382 * 5.8658849 2.4350261 * 2.4390850 * 0.0000000 16 C 2.7974158 * 6.9505157 2.9321263 * 2.9798576 * 1.8269665 * 17 H 3.0009536 7.2177627 3.2418610 2.7676511 * 2.4475074 * 18 H 3.7578617 7.8952558 3.9424225 3.9851757 2.3767698 * 19 H 2.9887030 * 6.7277726 2.7061524 * 3.2917938 2.4457937 * 20 O 3.1357184 2.2654201 * 2.5628903 * 3.3438599 4.8655656 21 H 3.9828964 2.3656148 * 3.2543380 4.2534236 5.6208874 16 C 17 H 18 H 19 H 20 O 1 N 6.6501800 6.7843316 7.5068290 6.8413650 3.6081430 2 H 7.1928446 7.4199586 8.0570286 7.2525760 3.5565601 3 H 7.3026873 7.3070240 8.1817100 7.5434856 4.1164288 4 H 6.5923193 6.7965868 7.3421577 6.8960582 4.3704226 5 C 5.3776442 5.4656755 6.3209279 5.4848005 2.3817718 * 6 H 5.4520642 5.3189388 6.4373934 5.6278742 2.6299366 * 7 C 4.1756861 4.4394120 5.0113066 4.4099153 3.1066504 8 C 5.9141954 6.0921156 6.9040086 5.7323417 1.3234453 * 9 H 4.4283304 4.6111376 5.1393960 4.9004545 4.1065207 10 H 4.4795147 4.9734809 5.2070564 4.5985288 3.4064709 11 C 2.7974158 * 3.0009536 3.7578617 2.9887030 * 3.1357184 12 O 6.9505157 7.2177627 7.8952558 6.7277726 2.2654201 * 13 H 2.9321263 * 3.2418610 3.9424225 2.7061524 * 2.5628903 * 14 H 2.9798576 * 2.7676511 * 3.9851757 3.2917938 3.3438599 15 S 1.8269665 * 2.4475074 * 2.3767698 * 2.4457937 * 4.8655656 16 C 0.0000000 1.0940758 * 1.0927304 * 1.0935283 * 5.4366834 17 H 1.0940758 * 0.0000000 1.7771001 * 1.7948499 * 5.5421890 18 H 1.0927304 * 1.7771001 * 0.0000000 1.7785094 * 6.4806943 19 H 1.0935283 * 1.7948499 * 1.7785094 * 0.0000000 5.0865432 20 O 5.4366834 5.5421890 6.4806943 5.0865432 0.0000000 21 H 6.0862268 6.2487905 7.1087497 5.5936365 0.9796043 * 21 H 1 N 4.2869269 2 H 4.0258086 3 H 4.7900974 4 H 5.0804787 5 C 3.2393429 6 H 3.5461230 7 C 3.9663070 8 C 1.8875238 * 9 H 5.0000271 10 H 4.0898624 11 C 3.9828964 12 O 2.3656148 * 13 H 3.2543380 14 H 4.2534236 15 S 5.6208874 16 C 6.0862268 17 H 6.2487905 18 H 7.1087497 19 H 5.5936365 20 O 0.9796043 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 818.1 ( 13.6 MIN) TOTAL WALL CLOCK TIME= 1483.0 SECONDS, CPU UTILIZATION IS 55.16% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 44597225 2976 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.73 TOTAL CPU TIME= 819.8 ( 13.7 MIN) TOTAL WALL CLOCK TIME= 1518.0 SECONDS, CPU UTILIZATION IS 54.01% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.6028342462 -800.6028342462 0.006174792 0.001410415 2 1 0 -800.6029471699 -0.0001129237 0.002544718 0.000424731 3 2 0 -800.6029438682 0.0000033017 0.001059215 0.000679591 4 3 0 -800.6029518589 -0.0000079907 0.000319453 0.000198885 5 4 0 -800.6029523190 -0.0000004601 0.000080045 0.000051302 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -800.6144093707 -0.0114570517 0.006115123 0.001619461 7 6 0 -800.6144543875 -0.0000450168 0.002496991 0.000420114 8 7 0 -800.6144509488 0.0000034388 0.001078107 0.000704654 9 8 0 -800.6144583710 -0.0000074222 0.000365435 0.000157390 10 9 0 -800.6144587389 -0.0000003679 0.000055171 0.000036511 11 10 0 -800.6144587624 -0.0000000235 0.000022909 0.000009718 12 11 0 -800.6144587640 -0.0000000016 0.000003960 0.000003351 13 12 0 -800.6144587642 -0.0000000002 0.000001184 0.000000973 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 30.7 SECONDS ( 2.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6144587642 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2247430184 TOTAL ELECTRON NUMBER = 80.0001600290 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 31.91 TOTAL CPU TIME= 851.7 ( 14.2 MIN) TOTAL WALL CLOCK TIME= 1553.0 SECONDS, CPU UTILIZATION IS 54.84% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 851.8 ( 14.2 MIN) TOTAL WALL CLOCK TIME= 1553.0 SECONDS, CPU UTILIZATION IS 54.85% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.35 TOTAL CPU TIME= 859.1 ( 14.3 MIN) TOTAL WALL CLOCK TIME= 1561.0 SECONDS, CPU UTILIZATION IS 55.04% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.40 TOTAL CPU TIME= 861.5 ( 14.4 MIN) TOTAL WALL CLOCK TIME= 1563.0 SECONDS, CPU UTILIZATION IS 55.12% NSERCH= 19 ENERGY= -800.6144588 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 0.0000070 -0.0005164 -0.0004102 2 H 1.0 0.0002420 0.0003614 0.0002470 3 H 1.0 0.0000383 -0.0000544 -0.0002340 4 H 1.0 -0.0003431 -0.0000775 0.0003882 5 C 6.0 -0.0005385 -0.0000780 0.0001324 6 H 1.0 -0.0001263 -0.0000894 -0.0001036 7 C 6.0 -0.0000673 0.0003608 -0.0004342 8 C 6.0 0.0006856 -0.0000245 0.0006902 9 H 1.0 0.0000299 -0.0000361 -0.0000228 10 H 1.0 0.0001019 -0.0000948 0.0001559 11 C 6.0 0.0001866 -0.0002599 0.0001372 12 O 8.0 -0.0003372 0.0001620 -0.0003787 13 H 1.0 -0.0000917 -0.0000463 -0.0000508 14 H 1.0 0.0000802 0.0000151 -0.0000361 15 S 16.0 0.0000380 0.0000245 -0.0000150 16 C 6.0 0.0002186 -0.0001669 0.0005478 17 H 1.0 -0.0001412 0.0001822 -0.0001945 18 H 1.0 0.0000376 -0.0000572 -0.0001645 19 H 1.0 0.0000438 -0.0000302 -0.0002156 20 O 8.0 0.0000209 0.0006802 -0.0000207 21 H 1.0 -0.0000853 -0.0002546 -0.0000182 MAXIMUM GRADIENT = 0.0006902 RMS GRADIENT = 0.0002581 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000113703 PREDICTED ENERGY CHANGE WAS -0.0000083003 RATIO= 1.370 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.169460 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00148671 TRIM/QA STEP HAS LENGTH = 0.060202 RADIUS OF STEP TAKEN= 0.06020 CURRENT TRUST RADIUS= 0.06020 BEGINNING GEOMETRY SEARCH POINT NSERCH= 20 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.4714102741 -1.6231087420 -0.1760926749 H 1.0 3.1345817774 -1.1755548628 0.4974667764 H 1.0 3.0095962939 -1.9535068195 -0.9856538936 H 1.0 2.0246254826 -2.4364278194 0.2642514105 C 6.0 1.4607435970 -0.5355412585 -0.5406072827 H 1.0 1.3680722403 -0.5156223174 -1.6297266339 C 6.0 0.0998172534 -0.8486409776 0.1172757541 C 6.0 2.1342893099 0.7544119306 -0.0422419276 H 1.0 -0.1542771843 -1.8862141558 -0.1407320293 H 1.0 0.1990975955 -0.7944460408 1.2094928295 C 6.0 -1.0462054913 0.0563197926 -0.3552914191 O 8.0 3.1077163339 0.7162485319 0.6839157992 H 1.0 -0.8819076370 1.0913912811 -0.0439674725 H 1.0 -1.1180353884 0.0356407248 -1.4498971852 S 16.0 -2.6021122518 -0.5779591630 0.3845389169 C 6.0 -3.7737288174 0.6654426499 -0.2656165557 H 1.0 -3.8091478092 0.6441131178 -1.3589840258 H 1.0 -4.7571184232 0.3906691776 0.1237358099 H 1.0 -3.5216460335 1.6685748315 0.0884822944 O 8.0 1.5309304813 1.8441403285 -0.4886435744 H 1.0 1.9834310791 2.6343219102 -0.1264111807 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0458409 * 1.0267407 * 1.0271356 * 1.5287646 * 2 H 1.0458409 * 0.0000000 1.6794277 * 1.6959343 * 2.0709779 * 3 H 1.0267407 * 1.6794277 * 0.0000000 1.6630224 * 2.1465408 * 4 H 1.0271356 * 1.6959343 * 1.6630224 * 0.0000000 2.1398902 * 5 C 1.5287646 * 2.0709779 * 2.1465408 * 2.1398902 * 0.0000000 6 H 2.1346973 * 2.8427133 * 2.2752896 * 2.7762761 * 1.0932363 * 7 C 2.5120348 * 3.0759086 3.3021200 2.4995111 * 1.5436846 * 8 C 2.4050304 * 2.2397862 * 2.9981682 * 3.2074012 1.5381843 * 9 H 2.6390736 * 3.4247522 3.2754414 2.2834981 * 2.1430141 * 10 H 2.7874601 * 3.0445513 3.7497992 2.6309955 * 2.1729318 * 11 C 3.9020780 4.4411366 4.5701519 4.0034519 2.5825250 * 12 O 2.5723710 * 1.9011589 * 3.1503467 3.3598470 2.4039454 * 13 H 4.3163304 4.6437467 5.0301074 4.5813144 2.8950951 * 14 H 4.1542927 4.8315602 4.6053852 4.3503730 2.7934133 * 15 S 5.2103048 5.7688415 5.9380832 4.9874920 4.1670724 16 C 6.6518602 7.1900155 7.3069042 6.5972171 5.3775165 17 H 6.7812194 7.4143767 7.3063175 6.7939338 5.4619667 18 H 7.5097820 8.0542948 8.1882699 7.3487599 6.3214734 19 H 6.8426533 7.2499456 7.5452217 6.9023959 5.4843494 20 O 3.6061068 3.5584646 4.1055567 4.3742256 2.3812835 * 21 H 4.2855930 4.0285894 4.7790674 5.0859431 3.2392581 6 H 7 C 8 C 9 H 10 H 1 N 2.1346973 * 2.5120348 * 2.4050304 * 2.6390736 * 2.7874601 * 2 H 2.8427133 * 3.0759086 2.2397862 * 3.4247522 3.0445513 3 H 2.2752896 * 3.3021200 2.9981682 * 3.2754414 3.7497992 4 H 2.7762761 * 2.4995111 * 3.2074012 2.2834981 * 2.6309955 * 5 C 1.0932363 * 1.5436846 * 1.5381843 * 2.1430141 * 2.1729318 * 6 H 0.0000000 2.1843510 * 2.1725983 * 2.5324247 * 3.0830847 7 C 2.1843510 * 0.0000000 2.5950532 * 1.0989495 * 1.0980582 * 8 C 2.1725983 * 2.5950532 * 0.0000000 3.4957321 2.7768269 * 9 H 2.5324247 * 1.0989495 * 3.4957321 0.0000000 1.7719872 * 10 H 3.0830847 1.0980582 * 2.7768269 * 1.7719872 * 0.0000000 11 C 2.7892723 * 1.5348100 * 3.2712199 2.1482574 * 2.1732768 * 12 O 3.1459194 3.4376470 1.2150398 * 4.2536405 3.3194114 13 H 3.1874024 2.1802542 * 3.0349633 3.0667480 2.5092065 * 14 H 2.5528339 * 2.1728208 * 3.6160395 2.5171948 * 3.0815968 15 S 4.4523608 2.7285750 * 4.9387098 2.8247721 * 2.9281721 * 16 C 5.4492044 4.1765314 5.9129088 4.4302346 4.4822508 17 H 5.3124284 4.4370785 6.0885483 4.6092053 4.9731838 18 H 6.4353675 5.0125598 6.9029963 5.1420121 5.2103209 19 H 5.6242603 4.4104649 5.7308278 4.9018606 4.6007684 20 O 2.6262279 * 3.1090665 1.3231872 * 4.1081032 3.4087511 21 H 3.5441180 3.9671671 1.8878306 * 5.0005248 4.0896131 11 C 12 O 13 H 14 H 15 S 1 N 3.9020780 2.5723710 * 4.3163304 4.1542927 5.2103048 2 H 4.4411366 1.9011589 * 4.6437467 4.8315602 5.7688415 3 H 4.5701519 3.1503467 5.0301074 4.6053852 5.9380832 4 H 4.0034519 3.3598470 4.5813144 4.3503730 4.9874920 5 C 2.5825250 * 2.4039454 * 2.8950951 * 2.7934133 * 4.1670724 6 H 2.7892723 * 3.1459194 3.1874024 2.5528339 * 4.4523608 7 C 1.5348100 * 3.4376470 2.1802542 * 2.1728208 * 2.7285750 * 8 C 3.2712199 1.2150398 * 3.0349633 3.6160395 4.9387098 9 H 2.1482574 * 4.2536405 3.0667480 2.5171948 * 2.8247721 * 10 H 2.1732768 * 3.3194114 2.5092065 * 3.0815968 2.9281721 * 11 C 0.0000000 4.3324963 1.0932929 * 1.0971549 * 1.8358934 * 12 O 4.3324963 0.0000000 4.0727933 4.7826104 5.8623155 13 H 1.0932929 * 4.0727933 0.0000000 1.7739797 * 2.4350467 * 14 H 1.0971549 * 4.7826104 1.7739797 * 0.0000000 2.4380617 * 15 S 1.8358934 * 5.8623155 2.4350467 * 2.4380617 * 0.0000000 16 C 2.7961502 * 6.9468324 2.9314144 * 2.9752107 * 1.8279594 * 17 H 2.9977909 * 7.2126037 3.2400712 2.7605416 * 2.4475023 * 18 H 3.7566117 7.8914783 3.9416233 3.9806144 2.3770382 * 19 H 2.9873244 * 6.7238316 2.7053470 * 3.2879217 2.4454257 * 20 O 3.1393813 2.2656763 * 2.5663507 * 3.3483876 4.8693999 21 H 3.9846178 2.3663585 * 3.2553952 4.2572119 5.6220127 16 C 17 H 18 H 19 H 20 O 1 N 6.6518602 6.7812194 7.5097820 6.8426533 3.6061068 2 H 7.1900155 7.4143767 8.0542948 7.2499456 3.5584646 3 H 7.3069042 7.3063175 8.1882699 7.5452217 4.1055567 4 H 6.5972171 6.7939338 7.3487599 6.9023959 4.3742256 5 C 5.3775165 5.4619667 6.3214734 5.4843494 2.3812835 * 6 H 5.4492044 5.3124284 6.4353675 5.6242603 2.6262279 * 7 C 4.1765314 4.4370785 5.0125598 4.4104649 3.1090665 8 C 5.9129088 6.0885483 6.9029963 5.7308278 1.3231872 * 9 H 4.4302346 4.6092053 5.1420121 4.9018606 4.1081032 10 H 4.4822508 4.9731838 5.2103209 4.6007684 3.4087511 11 C 2.7961502 * 2.9977909 * 3.7566117 2.9873244 * 3.1393813 12 O 6.9468324 7.2126037 7.8914783 6.7238316 2.2656763 * 13 H 2.9314144 * 3.2400712 3.9416233 2.7053470 * 2.5663507 * 14 H 2.9752107 * 2.7605416 * 3.9806144 3.2879217 3.3483876 15 S 1.8279594 * 2.4475023 * 2.3770382 * 2.4454257 * 4.8693999 16 C 0.0000000 1.0941489 * 1.0927721 * 1.0932547 * 5.4386101 17 H 1.0941489 * 0.0000000 1.7780158 * 1.7964793 * 5.5420207 18 H 1.0927721 * 1.7780158 * 0.0000000 1.7778295 * 6.4828347 19 H 1.0932547 * 1.7964793 * 1.7778295 * 0.0000000 5.0884602 20 O 5.4386101 5.5420207 6.4828347 5.0884602 0.0000000 21 H 6.0861115 6.2477306 7.1085553 5.5932746 0.9799776 * 21 H 1 N 4.2855930 2 H 4.0285894 3 H 4.7790674 4 H 5.0859431 5 C 3.2392581 6 H 3.5441180 7 C 3.9671671 8 C 1.8878306 * 9 H 5.0005248 10 H 4.0896131 11 C 3.9846178 12 O 2.3663585 * 13 H 3.2553952 14 H 4.2572119 15 S 5.6220127 16 C 6.0861115 17 H 6.2477306 18 H 7.1085553 19 H 5.5932746 20 O 0.9799776 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 861.5 ( 14.4 MIN) TOTAL WALL CLOCK TIME= 1563.0 SECONDS, CPU UTILIZATION IS 55.12% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 44598993 2976 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.61 TOTAL CPU TIME= 863.2 ( 14.4 MIN) TOTAL WALL CLOCK TIME= 1594.0 SECONDS, CPU UTILIZATION IS 54.15% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.6027534069 -800.6027534069 0.005734455 0.001665209 2 1 0 -800.6028973451 -0.0001439382 0.002665373 0.000386967 3 2 0 -800.6028944703 0.0000028748 0.001184477 0.000663159 4 3 0 -800.6029020131 -0.0000075429 0.000307750 0.000174867 5 4 0 -800.6029023852 -0.0000003720 0.000097089 0.000059234 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -800.6144235682 -0.0115211830 0.006051976 0.001615654 7 6 0 -800.6144687926 -0.0000452244 0.002515257 0.000417465 8 7 0 -800.6144652844 0.0000035082 0.001089471 0.000708204 9 8 0 -800.6144728178 -0.0000075334 0.000371305 0.000155991 10 9 0 -800.6144731892 -0.0000003714 0.000054744 0.000035961 11 10 0 -800.6144732128 -0.0000000237 0.000023045 0.000009409 12 11 0 -800.6144732144 -0.0000000016 0.000003940 0.000003281 13 12 0 -800.6144732146 -0.0000000002 0.000001192 0.000000984 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 30.7 SECONDS ( 2.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6144732146 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2237816153 TOTAL ELECTRON NUMBER = 80.0001831003 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 31.87 TOTAL CPU TIME= 895.0 ( 14.9 MIN) TOTAL WALL CLOCK TIME= 1631.0 SECONDS, CPU UTILIZATION IS 54.88% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 895.1 ( 14.9 MIN) TOTAL WALL CLOCK TIME= 1632.0 SECONDS, CPU UTILIZATION IS 54.85% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.46 TOTAL CPU TIME= 902.5 ( 15.0 MIN) TOTAL WALL CLOCK TIME= 1639.0 SECONDS, CPU UTILIZATION IS 55.07% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.41 TOTAL CPU TIME= 904.9 ( 15.1 MIN) TOTAL WALL CLOCK TIME= 1641.0 SECONDS, CPU UTILIZATION IS 55.15% NSERCH= 20 ENERGY= -800.6144732 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 0.0001927 -0.0000274 -0.0003359 2 H 1.0 0.0002783 0.0003224 0.0003865 3 H 1.0 -0.0000135 -0.0001324 -0.0004692 4 H 1.0 -0.0003583 -0.0002183 0.0004086 5 C 6.0 -0.0000802 -0.0003239 0.0000271 6 H 1.0 -0.0000232 0.0000199 -0.0000715 7 C 6.0 -0.0003549 0.0001274 -0.0002394 8 C 6.0 0.0000873 0.0000560 0.0002177 9 H 1.0 0.0001378 0.0000196 -0.0000743 10 H 1.0 0.0000975 -0.0000307 0.0003355 11 C 6.0 -0.0000599 0.0001220 0.0001045 12 O 8.0 0.0000632 0.0000392 -0.0001086 13 H 1.0 -0.0001150 -0.0001523 -0.0000839 14 H 1.0 -0.0000351 -0.0000070 -0.0000263 15 S 16.0 0.0000653 -0.0001721 0.0000747 16 C 6.0 0.0000908 0.0003888 0.0002212 17 H 1.0 -0.0000760 -0.0000024 -0.0003111 18 H 1.0 0.0000620 -0.0000476 -0.0000267 19 H 1.0 0.0000024 -0.0002339 -0.0000349 20 O 8.0 0.0000044 0.0002156 -0.0001129 21 H 1.0 0.0000344 0.0000373 0.0001191 MAXIMUM GRADIENT = 0.0004692 RMS GRADIENT = 0.0001855 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000144504 PREDICTED ENERGY CHANGE WAS -0.0000124146 RATIO= 1.164 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.192597 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00094807 TRIM/QA STEP HAS LENGTH = 0.085139 RADIUS OF STEP TAKEN= 0.08514 CURRENT TRUST RADIUS= 0.08514 BEGINNING GEOMETRY SEARCH POINT NSERCH= 21 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.4724409682 -1.6218633966 -0.1789675533 H 1.0 3.1259851843 -1.1811079934 0.5082247280 H 1.0 3.0240239832 -1.9353574021 -0.9873351284 H 1.0 2.0266735567 -2.4464250557 0.2416970281 C 6.0 1.4604010485 -0.5359636118 -0.5408104689 H 1.0 1.3653624342 -0.5155733015 -1.6294866700 C 6.0 0.1002214409 -0.8496242880 0.1207741476 C 6.0 2.1325721261 0.7532013920 -0.0419418386 H 1.0 -0.1542421283 -1.8878822948 -0.1338458197 H 1.0 0.2005332116 -0.7928163556 1.2124701735 C 6.0 -1.0474950180 0.0544000137 -0.3521341717 O 8.0 3.0989798768 0.7154293099 0.6937017359 H 1.0 -0.8814927633 1.0903297391 -0.0443486065 H 1.0 -1.1223615510 0.0307921210 -1.4462120643 S 16.0 -2.6032713210 -0.5743158375 0.3928889995 C 6.0 -3.7734770295 0.6667676702 -0.2657908887 H 1.0 -3.8036021305 0.6415489835 -1.3590104707 H 1.0 -4.7584620330 0.3952457041 0.1214999056 H 1.0 -3.5213333368 1.6717220022 0.0839729257 O 8.0 1.5342240479 1.8422234657 -0.4965029434 H 1.0 1.9844521155 2.6335212550 -0.1335492841 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0457622 * 1.0276091 * 1.0274090 * 1.5278526 * 2 H 1.0457622 * 0.0000000 1.6780904 * 1.6972184 * 2.0714383 * 3 H 1.0276091 * 1.6780904 * 0.0000000 1.6632553 * 2.1453680 * 4 H 1.0274090 * 1.6972184 * 1.6632553 * 0.0000000 2.1407582 * 5 C 1.5278526 * 2.0714383 * 2.1453680 * 2.1407582 * 0.0000000 6 H 2.1338946 * 2.8482519 * 2.2758083 * 2.7689076 * 1.0930068 * 7 C 2.5126925 * 3.0684272 3.3098858 2.5051173 * 1.5447219 * 8 C 2.4031687 * 2.2430126 * 2.9861017 * 3.2139189 1.5370850 * 9 H 2.6405049 * 3.4163834 3.2912115 2.2824101 * 2.1448489 * 10 H 2.7901582 * 3.0339745 3.7572122 2.6479446 * 2.1742202 * 11 C 3.9025370 4.4367369 4.5760116 4.0071528 2.5833449 * 12 O 2.5723608 * 1.9057767 * 3.1397728 3.3691946 2.4031116 * 13 H 4.3154357 4.6394662 5.0296190 4.5877977 2.8940924 * 14 H 4.1544896 4.8308359 4.6118136 4.3476504 2.7949288 * 15 S 5.2141376 5.7624543 5.9517985 4.9964029 4.1697360 16 C 6.6525831 7.1844501 7.3142123 6.6023677 5.3773300 17 H 6.7752678 7.4045814 7.3071929 6.7889589 5.4557966 18 H 7.5129866 8.0497798 8.1992874 7.3571465 6.3229790 19 H 6.8441342 7.2460660 7.5498626 6.9111788 5.4846976 20 O 3.6029124 3.5614203 4.0902979 4.3794922 2.3797451 * 21 H 4.2835143 4.0331586 4.7628051 5.0939618 3.2382288 6 H 7 C 8 C 9 H 10 H 1 N 2.1338946 * 2.5126925 * 2.4031687 * 2.6405049 * 2.7901582 * 2 H 2.8482519 * 3.0684272 2.2430126 * 3.4163834 3.0339745 3 H 2.2758083 * 3.3098858 2.9861017 * 3.2912115 3.7572122 4 H 2.7689076 * 2.5051173 * 3.2139189 2.2824101 * 2.6479446 * 5 C 1.0930068 * 1.5447219 * 1.5370850 * 2.1448489 * 2.1742202 * 6 H 0.0000000 2.1853111 * 2.1722566 * 2.5356205 * 3.0838952 7 C 2.1853111 * 0.0000000 2.5934487 * 1.0988916 * 1.0977658 * 8 C 2.1722566 * 2.5934487 * 0.0000000 3.4947516 2.7742557 * 9 H 2.5356205 * 1.0988916 * 3.4947516 0.0000000 1.7713277 * 10 H 3.0838952 1.0977658 * 2.7742557 * 1.7713277 * 0.0000000 11 C 2.7889747 * 1.5356286 * 3.2706834 2.1489558 * 2.1733239 * 12 O 3.1492858 3.4307712 1.2151305 * 4.2480018 3.3083106 13 H 3.1843281 2.1804701 * 3.0328614 3.0670263 2.5093053 * 14 H 2.5536005 * 2.1737728 * 3.6177954 2.5181088 * 3.0817159 15 S 4.4546052 2.7310647 * 4.9375695 2.8285421 * 2.9292961 * 16 C 5.4465831 4.1778484 5.9109217 4.4319868 4.4842389 17 H 5.3037990 4.4331928 6.0815541 4.6061784 4.9702129 18 H 6.4340323 5.0156263 6.9022603 5.1455530 5.2147235 19 H 5.6213877 4.4129582 5.7294137 4.9046438 4.6043182 20 O 2.6213302 * 3.1118224 1.3231082 * 4.1104899 3.4121482 21 H 3.5408893 3.9682879 1.8883681 * 5.0017100 4.0907120 11 C 12 O 13 H 14 H 15 S 1 N 3.9025370 2.5723608 * 4.3154357 4.1544896 5.2141376 2 H 4.4367369 1.9057767 * 4.6394662 4.8308359 5.7624543 3 H 4.5760116 3.1397728 5.0296190 4.6118136 5.9517985 4 H 4.0071528 3.3691946 4.5877977 4.3476504 4.9964029 5 C 2.5833449 * 2.4031116 * 2.8940924 * 2.7949288 * 4.1697360 6 H 2.7889747 * 3.1492858 3.1843281 2.5536005 * 4.4546052 7 C 1.5356286 * 3.4307712 2.1804701 * 2.1737728 * 2.7310647 * 8 C 3.2706834 1.2151305 * 3.0328614 3.6177954 4.9375695 9 H 2.1489558 * 4.2480018 3.0670263 2.5181088 * 2.8285421 * 10 H 2.1733239 * 3.3083106 2.5093053 * 3.0817159 2.9292961 * 11 C 0.0000000 4.3271222 1.0933614 * 1.0968905 * 1.8359692 * 12 O 4.3271222 0.0000000 4.0656403 4.7820166 5.8540242 13 H 1.0933614 * 4.0656403 0.0000000 1.7736569 * 2.4344903 * 14 H 1.0968905 * 4.7820166 1.7736569 * 0.0000000 2.4375279 * 15 S 1.8359692 * 5.8540242 2.4344903 * 2.4375279 * 0.0000000 16 C 2.7952508 * 6.9392837 2.9312138 * 2.9709043 * 1.8285319 * 17 H 2.9924355 * 7.2017167 3.2355004 2.7513050 * 2.4470948 * 18 H 3.7565651 7.8847527 3.9422758 3.9764021 2.3787704 * 19 H 2.9876070 * 6.7167561 2.7061489 * 3.2846891 2.4460076 * 20 O 3.1436330 2.2659905 * 2.5701119 * 3.3527120 4.8733508 21 H 3.9865209 2.3676134 * 3.2562305 4.2602316 5.6226828 16 C 17 H 18 H 19 H 20 O 1 N 6.6525831 6.7752678 7.5129866 6.8441342 3.6029124 2 H 7.1844501 7.4045814 8.0497798 7.2460660 3.5614203 3 H 7.3142123 7.3071929 8.1992874 7.5498626 4.0902979 4 H 6.6023677 6.7889589 7.3571465 6.9111788 4.3794922 5 C 5.3773300 5.4557966 6.3229790 5.4846976 2.3797451 * 6 H 5.4465831 5.3037990 6.4340323 5.6213877 2.6213302 * 7 C 4.1778484 4.4331928 5.0156263 4.4129582 3.1118224 8 C 5.9109217 6.0815541 6.9022603 5.7294137 1.3231082 * 9 H 4.4319868 4.6061784 5.1455530 4.9046438 4.1104899 10 H 4.4842389 4.9702129 5.2147235 4.6043182 3.4121482 11 C 2.7952508 * 2.9924355 * 3.7565651 2.9876070 * 3.1436330 12 O 6.9392837 7.2017167 7.8847527 6.7167561 2.2659905 * 13 H 2.9312138 * 3.2355004 3.9422758 2.7061489 * 2.5701119 * 14 H 2.9709043 * 2.7513050 * 3.9764021 3.2846891 3.3527120 15 S 1.8285319 * 2.4470948 * 2.3787704 * 2.4460076 * 4.8733508 16 C 0.0000000 1.0939253 * 1.0926636 * 1.0935467 * 5.4411961 17 H 1.0939253 * 0.0000000 1.7788574 * 1.7953087 * 5.5387658 18 H 1.0926636 * 1.7788574 * 0.0000000 1.7780010 * 6.4864143 19 H 1.0935467 * 1.7953087 * 1.7780010 * 0.0000000 5.0916288 20 O 5.4411961 5.5387658 6.4864143 5.0916288 0.0000000 21 H 6.0859967 6.2426982 7.1092769 5.5933932 0.9800984 * 21 H 1 N 4.2835143 2 H 4.0331586 3 H 4.7628051 4 H 5.0939618 5 C 3.2382288 6 H 3.5408893 7 C 3.9682879 8 C 1.8883681 * 9 H 5.0017100 10 H 4.0907120 11 C 3.9865209 12 O 2.3676134 * 13 H 3.2562305 14 H 4.2602316 15 S 5.6226828 16 C 6.0859967 17 H 6.2426982 18 H 7.1092769 19 H 5.5933932 20 O 0.9800984 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 905.0 ( 15.1 MIN) TOTAL WALL CLOCK TIME= 1641.0 SECONDS, CPU UTILIZATION IS 55.15% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 44609409 2977 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.61 TOTAL CPU TIME= 906.6 ( 15.1 MIN) TOTAL WALL CLOCK TIME= 1672.0 SECONDS, CPU UTILIZATION IS 54.22% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.6025627270 -800.6025627270 0.006087720 0.002287692 2 1 0 -800.6028332793 -0.0002705523 0.002787950 0.000390323 3 2 0 -800.6028314296 0.0000018496 0.001278315 0.000686875 4 3 0 -800.6028393583 -0.0000079287 0.000346786 0.000213753 5 4 0 -800.6028397934 -0.0000004352 0.000127405 0.000075203 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -800.6144385852 -0.0115987918 0.005897952 0.001602235 7 6 0 -800.6144839829 -0.0000453978 0.002515602 0.000421703 8 7 0 -800.6144803151 0.0000036678 0.001110400 0.000722281 9 8 0 -800.6144880700 -0.0000077549 0.000380548 0.000153266 10 9 0 -800.6144884439 -0.0000003739 0.000053982 0.000035167 11 10 0 -800.6144884675 -0.0000000237 0.000022971 0.000009279 12 11 0 -800.6144884691 -0.0000000016 0.000003923 0.000003261 13 12 0 -800.6144884693 -0.0000000002 0.000001195 0.000000996 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 30.6 SECONDS ( 2.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6144884693 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2232822046 TOTAL ELECTRON NUMBER = 80.0002170194 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 31.82 TOTAL CPU TIME= 938.4 ( 15.6 MIN) TOTAL WALL CLOCK TIME= 1709.0 SECONDS, CPU UTILIZATION IS 54.91% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 938.5 ( 15.6 MIN) TOTAL WALL CLOCK TIME= 1709.0 SECONDS, CPU UTILIZATION IS 54.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.39 TOTAL CPU TIME= 945.8 ( 15.8 MIN) TOTAL WALL CLOCK TIME= 1717.0 SECONDS, CPU UTILIZATION IS 55.09% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.40 TOTAL CPU TIME= 948.2 ( 15.8 MIN) TOTAL WALL CLOCK TIME= 1719.0 SECONDS, CPU UTILIZATION IS 55.16% NSERCH= 21 ENERGY= -800.6144885 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 -0.0004947 0.0007027 0.0001987 2 H 1.0 0.0005383 0.0003232 0.0003433 3 H 1.0 0.0003426 -0.0002913 -0.0009291 4 H 1.0 -0.0003465 -0.0005089 0.0003846 5 C 6.0 0.0004535 -0.0000405 -0.0001401 6 H 1.0 0.0000578 0.0000602 0.0000344 7 C 6.0 -0.0001588 -0.0001065 0.0000817 8 C 6.0 -0.0000143 -0.0002532 -0.0002501 9 H 1.0 0.0000637 0.0000486 0.0000365 10 H 1.0 -0.0000436 -0.0000676 0.0002009 11 C 6.0 -0.0003318 0.0001021 -0.0001549 12 O 8.0 0.0001238 -0.0000047 0.0001203 13 H 1.0 -0.0001365 -0.0001499 -0.0000567 14 H 1.0 -0.0000949 0.0000556 0.0001299 15 S 16.0 0.0001310 -0.0001733 0.0000927 16 C 6.0 -0.0003299 0.0000740 0.0000866 17 H 1.0 0.0001066 0.0001253 -0.0001666 18 H 1.0 0.0000684 0.0000652 0.0000054 19 H 1.0 0.0000483 -0.0000515 -0.0001014 20 O 8.0 -0.0000694 -0.0000785 -0.0000170 21 H 1.0 0.0000864 0.0001690 0.0001008 MAXIMUM GRADIENT = 0.0009291 RMS GRADIENT = 0.0002489 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000152548 PREDICTED ENERGY CHANGE WAS -0.0000141849 RATIO= 1.075 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.153339 RADIUS OF STEP TAKEN= 0.15334 CURRENT TRUST RADIUS= 0.17028 BEGINNING GEOMETRY SEARCH POINT NSERCH= 22 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.4719663003 -1.6208959697 -0.1855018609 H 1.0 3.1064989675 -1.1937754752 0.5279958571 H 1.0 3.0459226311 -1.9051363010 -0.9902889708 H 1.0 2.0260720671 -2.4633149516 0.1997707997 C 6.0 1.4583129323 -0.5352610974 -0.5407466471 H 1.0 1.3580114894 -0.5133163652 -1.6287717081 C 6.0 0.1007506744 -0.8496814755 0.1275038862 C 6.0 2.1300529238 0.7524625894 -0.0406601174 H 1.0 -0.1537331477 -1.8891392302 -0.1212964889 H 1.0 0.2044554481 -0.7862158812 1.2181865808 C 6.0 -1.0486803167 0.0526959284 -0.3455363589 O 8.0 3.0847002089 0.7130835473 0.7106155741 H 1.0 -0.8800653460 1.0908147690 -0.0464702957 H 1.0 -1.1288818570 0.0206321768 -1.4392245615 S 16.0 -2.6038462498 -0.5679046433 0.4083513019 C 6.0 -3.7711401110 0.6676132687 -0.2670838547 H 1.0 -3.7934269646 0.6318156822 -1.3599594370 H 1.0 -4.7593936187 0.3991192184 0.1162326362 H 1.0 -3.5222327670 1.6754993110 0.0777854144 O 8.0 1.5437357637 1.8418565247 -0.5108287514 H 1.0 1.9910536544 2.6333004942 -0.1447792625 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0460127 * 1.0285430 * 1.0280693 * 1.5271853 * 2 H 1.0460127 * 0.0000000 1.6777641 * 1.6990540 * 2.0718033 * 3 H 1.0285430 * 1.6777641 * 0.0000000 1.6637009 * 2.1445631 * 4 H 1.0280693 * 1.6990540 * 1.6637009 * 0.0000000 2.1419870 * 5 C 1.5271853 * 2.0718033 * 2.1445631 * 2.1419870 * 0.0000000 6 H 2.1332266 * 2.8586499 * 2.2790057 * 2.7554250 * 1.0928589 * 7 C 2.5130475 * 3.0517728 3.3222709 2.5131450 * 1.5454431 * 8 C 2.4022312 * 2.2504797 * 2.9670598 * 3.2264290 1.5360838 * 9 H 2.6401467 * 3.3962074 3.3155996 2.2769086 * 2.1465360 * 10 H 2.7943940 * 3.0107017 3.7687243 2.6773343 * 2.1746225 * 11 C 3.9014707 4.4251852 4.5841669 4.0102086 2.5824050 * 12 O 2.5740881 * 1.9157078 * 3.1224438 3.3869106 2.4019591 * 13 H 4.3137943 4.6305571 5.0279119 4.5976198 2.8907516 * 14 H 4.1512098 4.8252661 4.6194285 4.3370535 2.7946121 * 15 S 5.2177893 5.7457873 5.9719571 5.0072178 4.1716891 16 C 6.6498352 7.1692984 7.3221862 6.6051748 5.3729859 17 H 6.7608589 7.3828271 7.3040731 6.7734158 5.4418701 18 H 7.5142579 8.0361140 8.2132177 7.3649883 6.3217532 19 H 6.8458721 7.2370928 7.5566130 6.9230304 5.4841480 20 O 3.5997367 3.5688159 4.0652679 4.3900002 2.3788401 * 21 H 4.2814861 4.0426916 4.7355088 5.1083686 3.2373423 6 H 7 C 8 C 9 H 10 H 1 N 2.1332266 * 2.5130475 * 2.4022312 * 2.6401467 * 2.7943940 * 2 H 2.8586499 * 3.0517728 2.2504797 * 3.3962074 3.0107017 3 H 2.2790057 * 3.3222709 2.9670598 * 3.3155996 3.7687243 4 H 2.7554250 * 2.5131450 * 3.2264290 2.2769086 * 2.6773343 * 5 C 1.0928589 * 1.5454431 * 1.5360838 * 2.1465360 * 2.1746225 * 6 H 0.0000000 2.1859438 * 2.1726350 * 2.5398311 * 3.0838835 7 C 2.1859438 * 0.0000000 2.5909868 * 1.0986974 * 1.0974385 * 8 C 2.1726350 * 2.5909868 * 0.0000000 3.4928844 2.7676980 * 9 H 2.5398311 * 1.0986974 * 3.4928844 0.0000000 1.7717093 * 10 H 3.0838835 1.0974385 * 2.7676980 * 1.7717093 * 0.0000000 11 C 2.7855391 * 1.5359830 * 3.2690928 2.1498692 * 2.1724069 * 12 O 3.1556685 3.4185097 1.2154494 * 4.2368729 3.2865388 13 H 3.1758310 2.1812365 * 3.0290804 3.0681074 2.5097383 * 14 H 2.5506210 * 2.1734949 * 3.6210791 2.5169577 * 3.0806860 15 S 4.4552404 2.7337004 * 4.9350565 2.8335917 * 2.9308789 * 16 C 5.4366336 4.1772504 5.9061448 4.4321406 4.4860904 17 H 5.2840236 4.4240254 6.0698205 4.5974853 4.9639414 18 H 6.4265250 5.0180308 6.9002855 5.1482672 5.2210267 19 H 5.6142707 4.4164487 5.7283819 4.9084693 4.6096379 20 O 2.6136429 * 3.1199441 1.3234823 * 4.1174586 3.4190540 21 H 3.5361241 3.9722219 1.8888390 * 5.0053095 4.0917846 11 C 12 O 13 H 14 H 15 S 1 N 3.9014707 2.5740881 * 4.3137943 4.1512098 5.2177893 2 H 4.4251852 1.9157078 * 4.6305571 4.8252661 5.7457873 3 H 4.5841669 3.1224438 5.0279119 4.6194285 5.9719571 4 H 4.0102086 3.3869106 4.5976198 4.3370535 5.0072178 5 C 2.5824050 * 2.4019591 * 2.8907516 * 2.7946121 * 4.1716891 6 H 2.7855391 * 3.1556685 3.1758310 2.5506210 * 4.4552404 7 C 1.5359830 * 3.4185097 2.1812365 * 2.1734949 * 2.7337004 * 8 C 3.2690928 1.2154494 * 3.0290804 3.6210791 4.9350565 9 H 2.1498692 * 4.2368729 3.0681074 2.5169577 * 2.8335917 * 10 H 2.1724069 * 3.2865388 2.5097383 * 3.0806860 2.9308789 * 11 C 0.0000000 4.3169901 1.0934177 * 1.0970935 * 1.8363095 * 12 O 4.3169901 0.0000000 4.0540382 4.7807505 5.8388231 13 H 1.0934177 * 4.0540382 0.0000000 1.7739687 * 2.4350839 * 14 H 1.0970935 * 4.7807505 1.7739687 * 0.0000000 2.4362742 * 15 S 1.8363095 * 5.8388231 2.4350839 * 2.4362742 * 0.0000000 16 C 2.7921435 * 6.9253527 2.9302019 * 2.9620984 * 1.8290140 * 17 H 2.9829630 * 7.1834893 3.2285616 2.7348910 * 2.4456807 * 18 H 3.7553472 7.8728440 3.9438690 3.9677847 2.3805153 * 19 H 2.9885036 * 6.7065849 2.7089378 * 3.2814681 2.4465422 * 20 O 3.1542096 2.2672949 * 2.5796326 * 3.3647677 4.8840841 21 H 3.9924687 2.3695983 * 3.2607133 4.2703187 5.6273238 16 C 17 H 18 H 19 H 20 O 1 N 6.6498352 6.7608589 7.5142579 6.8458721 3.5997367 2 H 7.1692984 7.3828271 8.0361140 7.2370928 3.5688159 3 H 7.3221862 7.3040731 8.2132177 7.5566130 4.0652679 4 H 6.6051748 6.7734158 7.3649883 6.9230304 4.3900002 5 C 5.3729859 5.4418701 6.3217532 5.4841480 2.3788401 * 6 H 5.4366336 5.2840236 6.4265250 5.6142707 2.6136429 * 7 C 4.1772504 4.4240254 5.0180308 4.4164487 3.1199441 8 C 5.9061448 6.0698205 6.9002855 5.7283819 1.3234823 * 9 H 4.4321406 4.5974853 5.1482672 4.9084693 4.1174586 10 H 4.4860904 4.9639414 5.2210267 4.6096379 3.4190540 11 C 2.7921435 * 2.9829630 * 3.7553472 2.9885036 * 3.1542096 12 O 6.9253527 7.1834893 7.8728440 6.7065849 2.2672949 * 13 H 2.9302019 * 3.2285616 3.9438690 2.7089378 * 2.5796326 * 14 H 2.9620984 * 2.7348910 * 3.9677847 3.2814681 3.3647677 15 S 1.8290140 * 2.4456807 * 2.3805153 * 2.4465422 * 4.8840841 16 C 0.0000000 1.0936888 * 1.0934649 * 1.0939488 * 5.4485011 17 H 1.0936888 * 0.0000000 1.7794331 * 1.7972012 * 5.5380978 18 H 1.0934649 * 1.7794331 * 0.0000000 1.7779739 * 6.4964711 19 H 1.0939488 * 1.7972012 * 1.7779739 * 0.0000000 5.1027619 20 O 5.4485011 5.5380978 6.4964711 5.1027619 0.0000000 21 H 6.0894796 6.2404183 7.1153518 5.6002898 0.9800352 * 21 H 1 N 4.2814861 2 H 4.0426916 3 H 4.7355088 4 H 5.1083686 5 C 3.2373423 6 H 3.5361241 7 C 3.9722219 8 C 1.8888390 * 9 H 5.0053095 10 H 4.0917846 11 C 3.9924687 12 O 2.3695983 * 13 H 3.2607133 14 H 4.2703187 15 S 5.6273238 16 C 6.0894796 17 H 6.2404183 18 H 7.1153518 19 H 5.6002898 20 O 0.9800352 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 948.3 ( 15.8 MIN) TOTAL WALL CLOCK TIME= 1719.0 SECONDS, CPU UTILIZATION IS 55.16% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 44630283 2978 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.68 TOTAL CPU TIME= 949.9 ( 15.8 MIN) TOTAL WALL CLOCK TIME= 1750.0 SECONDS, CPU UTILIZATION IS 54.28% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.6019522224 -800.6019522224 0.010078362 0.003602242 2 1 0 -800.6027245578 -0.0007723354 0.002786170 0.000515849 3 2 0 -800.6027282404 -0.0000036826 0.001535167 0.000576550 4 3 0 -800.6027367940 -0.0000085535 0.000347054 0.000245041 5 4 0 -800.6027371541 -0.0000003601 0.000186997 0.000105290 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -800.6144516976 -0.0117145435 0.005621227 0.001570793 7 6 0 -800.6144971868 -0.0000454891 0.002503386 0.000445287 8 7 0 -800.6144930149 0.0000041719 0.001169276 0.000765866 9 8 0 -800.6145015028 -0.0000084879 0.000402731 0.000145102 10 9 0 -800.6145018811 -0.0000003783 0.000052600 0.000033224 11 10 0 -800.6145019046 -0.0000000235 0.000023396 0.000009152 12 11 0 -800.6145019063 -0.0000000016 0.000003902 0.000003248 13 12 0 -800.6145019064 -0.0000000002 0.000001200 0.000001015 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 30.7 SECONDS ( 2.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6145019064 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2217951847 TOTAL ELECTRON NUMBER = 80.0002738851 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 31.89 TOTAL CPU TIME= 981.8 ( 16.4 MIN) TOTAL WALL CLOCK TIME= 1788.0 SECONDS, CPU UTILIZATION IS 54.91% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 981.9 ( 16.4 MIN) TOTAL WALL CLOCK TIME= 1788.0 SECONDS, CPU UTILIZATION IS 54.92% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.39 TOTAL CPU TIME= 989.3 ( 16.5 MIN) TOTAL WALL CLOCK TIME= 1796.0 SECONDS, CPU UTILIZATION IS 55.08% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.41 TOTAL CPU TIME= 991.7 ( 16.5 MIN) TOTAL WALL CLOCK TIME= 1798.0 SECONDS, CPU UTILIZATION IS 55.15% NSERCH= 22 ENERGY= -800.6145019 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 -0.0009701 0.0012610 0.0001363 2 H 1.0 0.0007883 0.0005480 0.0007754 3 H 1.0 0.0006093 -0.0005553 -0.0014691 4 H 1.0 -0.0004274 -0.0010905 0.0004246 5 C 6.0 0.0008757 0.0003144 0.0000542 6 H 1.0 0.0000914 0.0001012 0.0000838 7 C 6.0 -0.0002049 -0.0006715 0.0001353 8 C 6.0 -0.0004588 -0.0004571 -0.0007176 9 H 1.0 0.0001028 0.0001185 0.0000706 10 H 1.0 -0.0001580 0.0001362 0.0000282 11 C 6.0 -0.0003339 0.0004585 0.0001646 12 O 8.0 0.0006273 -0.0001642 0.0005834 13 H 1.0 -0.0001637 -0.0001308 -0.0001082 14 H 1.0 -0.0001578 -0.0000592 0.0000146 15 S 16.0 0.0000169 -0.0003961 0.0001342 16 C 6.0 0.0001361 0.0002475 -0.0005827 17 H 1.0 0.0001815 -0.0001153 -0.0000549 18 H 1.0 -0.0004110 0.0000477 0.0002193 19 H 1.0 0.0000121 0.0001662 0.0002102 20 O 8.0 -0.0002192 0.0001128 -0.0001549 21 H 1.0 0.0000635 0.0001282 0.0000529 MAXIMUM GRADIENT = 0.0014691 RMS GRADIENT = 0.0004562 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000134371 PREDICTED ENERGY CHANGE WAS -0.0000138627 RATIO= 0.969 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.042856 RADIUS OF STEP TAKEN= 0.04286 CURRENT TRUST RADIUS= 0.30668 BEGINNING GEOMETRY SEARCH POINT NSERCH= 23 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.4725988059 -1.6200827922 -0.1848317515 H 1.0 3.1011963908 -1.1970382726 0.5332185018 H 1.0 3.0524591310 -1.8996813759 -0.9845178040 H 1.0 2.0292061219 -2.4637490403 0.1930223662 C 6.0 1.4582586639 -0.5362926378 -0.5419216711 H 1.0 1.3593341312 -0.5148068336 -1.6297625148 C 6.0 0.1011569066 -0.8512864864 0.1266913184 C 6.0 2.1273225660 0.7519121218 -0.0409599094 H 1.0 -0.1544794296 -1.8903144668 -0.1227739254 H 1.0 0.2042039492 -0.7884209944 1.2166035976 C 6.0 -1.0476583300 0.0524012477 -0.3460357114 O 8.0 3.0774662080 0.7141095752 0.7157298134 H 1.0 -0.8768610927 1.0897284137 -0.0451677122 H 1.0 -1.1285664516 0.0224376623 -1.4393124922 S 16.0 -2.6032665293 -0.5663319856 0.4087609094 C 6.0 -3.7705484195 0.6692256359 -0.2652908043 H 1.0 -3.7900447104 0.6348875860 -1.3575975105 H 1.0 -4.7594960624 0.3991799760 0.1160700022 H 1.0 -3.5227247366 1.6766305636 0.0819207969 O 8.0 1.5426957879 1.8392200506 -0.5165738374 H 1.0 1.9878797821 2.6325241728 -0.1519779261 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0438859 * 1.0266017 * 1.0252529 * 1.5267614 * 2 H 1.0438859 * 0.0000000 1.6732024 * 1.6939459 * 2.0716553 * 3 H 1.0266017 * 1.6732024 * 0.0000000 1.6588610 * 2.1438739 * 4 H 1.0252529 * 1.6939459 * 1.6588610 * 0.0000000 2.1403766 * 5 C 1.5267614 * 2.0716553 * 2.1438739 * 2.1403766 * 0.0000000 6 H 2.1327958 * 2.8597221 * 2.2805461 * 2.7512995 * 1.0925408 * 7 C 2.5123358 * 3.0471373 3.3232668 2.5143208 * 1.5453121 * 8 C 2.4013069 * 2.2531131 * 2.9626217 * 3.2256552 1.5356043 * 9 H 2.6416692 * 3.3926955 3.3207146 2.2797011 * 2.1470874 * 10 H 2.7930803 * 3.0044215 3.7672792 2.6804991 * 2.1745420 * 11 C 3.9006922 4.4212196 4.5857659 4.0110710 2.5815793 * 12 O 2.5739716 * 1.9199895 * 3.1182319 3.3868655 2.4014633 * 13 H 4.3106223 4.6247999 5.0257842 4.5966470 2.8885106 * 14 H 4.1521063 4.8237842 4.6241058 4.3378761 2.7944864 * 15 S 5.2179643 5.7405729 5.9754731 5.0106424 4.1714130 16 C 6.6501349 7.1652938 7.3259814 6.6077783 5.3731018 17 H 6.7587702 7.3770144 7.3063730 6.7727137 5.4389042 18 H 7.5147295 8.0319619 8.2172198 7.3680908 6.3220674 19 H 6.8471439 7.2344988 7.5604458 6.9266892 5.4860190 20 O 3.5974364 3.5706936 4.0592784 4.3881388 2.3771480 * 21 H 4.2802684 4.0465438 4.7294121 5.1081047 3.2363490 6 H 7 C 8 C 9 H 10 H 1 N 2.1327958 * 2.5123358 * 2.4013069 * 2.6416692 * 2.7930803 * 2 H 2.8597221 * 3.0471373 2.2531131 * 3.3926955 3.0044215 3 H 2.2805461 * 3.3232668 2.9626217 * 3.3207146 3.7672792 4 H 2.7512995 * 2.5143208 * 3.2256552 2.2797011 * 2.6804991 * 5 C 1.0925408 * 1.5453121 * 1.5356043 * 2.1470874 * 2.1745420 * 6 H 0.0000000 2.1866318 * 2.1722516 * 2.5406037 * 3.0839894 7 C 2.1866318 * 0.0000000 2.5891504 * 1.0987092 * 1.0965763 * 8 C 2.1722516 * 2.5891504 * 0.0000000 3.4920875 2.7663111 * 9 H 2.5406037 * 1.0987092 * 3.4920875 0.0000000 1.7710887 * 10 H 3.0839894 1.0965763 * 2.7663111 * 1.7710887 * 0.0000000 11 C 2.7862685 * 1.5361962 * 3.2654082 2.1498276 * 2.1716314 * 12 O 3.1565088 3.4140662 1.2152289 * 4.2345703 3.2808701 13 H 3.1758531 2.1802737 * 3.0231204 3.0673300 2.5076311 * 14 H 2.5523621 * 2.1743922 * 3.6177806 2.5180826 * 3.0802044 15 S 4.4565050 2.7339840 * 4.9313781 2.8340814 * 2.9298163 * 16 C 5.4386957 4.1780030 5.9027149 4.4325514 4.4854655 17 H 5.2831784 4.4219087 6.0632058 4.5955163 4.9604779 18 H 6.4283268 5.0189368 6.8976336 5.1483016 5.2211003 19 H 5.6184301 4.4186975 5.7265381 4.9102009 4.6102041 20 O 2.6104124 * 3.1193990 1.3229647 * 4.1164195 3.4205207 21 H 3.5333567 3.9716894 1.8890397 * 5.0046604 4.0935780 11 C 12 O 13 H 14 H 15 S 1 N 3.9006922 2.5739716 * 4.3106223 4.1521063 5.2179643 2 H 4.4212196 1.9199895 * 4.6247999 4.8237842 5.7405729 3 H 4.5857659 3.1182319 5.0257842 4.6241058 5.9754731 4 H 4.0110710 3.3868655 4.5966470 4.3378761 5.0106424 5 C 2.5815793 * 2.4014633 * 2.8885106 * 2.7944864 * 4.1714130 6 H 2.7862685 * 3.1565088 3.1758531 2.5523621 * 4.4565050 7 C 1.5361962 * 3.4140662 2.1802737 * 2.1743922 * 2.7339840 * 8 C 3.2654082 1.2152289 * 3.0231204 3.6177806 4.9313781 9 H 2.1498276 * 4.2345703 3.0673300 2.5180826 * 2.8340814 * 10 H 2.1716314 * 3.2808701 2.5076311 * 3.0802044 2.9298163 * 11 C 0.0000000 4.3106677 1.0934994 * 1.0966759 * 1.8364274 * 12 O 4.3106677 0.0000000 4.0443490 4.7763300 5.8313365 13 H 1.0934994 * 4.0443490 0.0000000 1.7737262 * 2.4349667 * 14 H 1.0966759 * 4.7763300 1.7737262 * 0.0000000 2.4365478 * 15 S 1.8364274 * 5.8313365 2.4349667 * 2.4365478 * 0.0000000 16 C 2.7930490 * 6.9180720 2.9323545 * 2.9625547 * 1.8285227 * 17 H 2.9804749 * 7.1740971 3.2273814 2.7322589 * 2.4436434 * 18 H 3.7565325 7.8661776 3.9468607 3.9679717 2.3805897 * 19 H 2.9911906 * 6.7000508 2.7131532 * 3.2836715 2.4460394 * 20 O 3.1514662 2.2671493 * 2.5764737 * 3.3597302 4.8817956 21 H 3.9886319 2.3707446 * 3.2555134 4.2640379 5.6236761 16 C 17 H 18 H 19 H 20 O 1 N 6.6501349 6.7587702 7.5147295 6.8471439 3.5974364 2 H 7.1652938 7.3770144 8.0319619 7.2344988 3.5706936 3 H 7.3259814 7.3063730 8.2172198 7.5604458 4.0592784 4 H 6.6077783 6.7727137 7.3680908 6.9266892 4.3881388 5 C 5.3731018 5.4389042 6.3220674 5.4860190 2.3771480 * 6 H 5.4386957 5.2831784 6.4283268 5.6184301 2.6104124 * 7 C 4.1780030 4.4219087 5.0189368 4.4186975 3.1193990 8 C 5.9027149 6.0632058 6.8976336 5.7265381 1.3229647 * 9 H 4.4325514 4.5955163 5.1483016 4.9102009 4.1164195 10 H 4.4854655 4.9604779 5.2211003 4.6102041 3.4205207 11 C 2.7930490 * 2.9804749 * 3.7565325 2.9911906 * 3.1514662 12 O 6.9180720 7.1740971 7.8661776 6.7000508 2.2671493 * 13 H 2.9323545 * 3.2273814 3.9468607 2.7131532 * 2.5764737 * 14 H 2.9625547 * 2.7322589 * 3.9679717 3.2836715 3.3597302 15 S 1.8285227 * 2.4436434 * 2.3805897 * 2.4460394 * 4.8817956 16 C 0.0000000 1.0930202 * 1.0937907 * 1.0940005 * 5.4463377 17 H 1.0930202 * 0.0000000 1.7796320 * 1.7969144 * 5.5313523 18 H 1.0937907 * 1.7796320 * 0.0000000 1.7783840 * 6.4955043 19 H 1.0940005 * 1.7969144 * 1.7783840 * 0.0000000 5.1032457 20 O 5.4463377 5.5313523 6.4955043 5.1032457 0.0000000 21 H 6.0849713 6.2312504 7.1124368 5.5977856 0.9800257 * 21 H 1 N 4.2802684 2 H 4.0465438 3 H 4.7294121 4 H 5.1081047 5 C 3.2363490 6 H 3.5333567 7 C 3.9716894 8 C 1.8890397 * 9 H 5.0046604 10 H 4.0935780 11 C 3.9886319 12 O 2.3707446 * 13 H 3.2555134 14 H 4.2640379 15 S 5.6236761 16 C 6.0849713 17 H 6.2312504 18 H 7.1124368 19 H 5.5977856 20 O 0.9800257 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 991.7 ( 16.5 MIN) TOTAL WALL CLOCK TIME= 1798.0 SECONDS, CPU UTILIZATION IS 55.16% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 44660360 2982 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.68 TOTAL CPU TIME= 993.4 ( 16.6 MIN) TOTAL WALL CLOCK TIME= 1830.0 SECONDS, CPU UTILIZATION IS 54.28% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.6026306087 -800.6026306087 0.005553766 0.001660243 2 1 0 -800.6027339422 -0.0001033335 0.002404795 0.000699884 3 2 0 -800.6027322209 0.0000017213 0.001073614 0.000799395 4 3 0 -800.6027413783 -0.0000091574 0.000318110 0.000174445 5 4 0 -800.6027417137 -0.0000003354 0.000134993 0.000087604 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -800.6144609271 -0.0117192135 0.005466697 0.001575657 7 6 0 -800.6145063207 -0.0000453936 0.002524649 0.000442049 8 7 0 -800.6145023820 0.0000039388 0.001130735 0.000751323 9 8 0 -800.6145105633 -0.0000081814 0.000394826 0.000148991 10 9 0 -800.6145109434 -0.0000003801 0.000053982 0.000034373 11 10 0 -800.6145109669 -0.0000000235 0.000023551 0.000009715 12 11 0 -800.6145109686 -0.0000000017 0.000003955 0.000003335 13 12 0 -800.6145109688 -0.0000000002 0.000001220 0.000001000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 30.8 SECONDS ( 2.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6145109688 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2251728214 TOTAL ELECTRON NUMBER = 80.0002779881 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 32.03 TOTAL CPU TIME= 1025.4 ( 17.1 MIN) TOTAL WALL CLOCK TIME= 1867.0 SECONDS, CPU UTILIZATION IS 54.92% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 1025.5 ( 17.1 MIN) TOTAL WALL CLOCK TIME= 1867.0 SECONDS, CPU UTILIZATION IS 54.93% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.40 TOTAL CPU TIME= 1032.9 ( 17.2 MIN) TOTAL WALL CLOCK TIME= 1874.0 SECONDS, CPU UTILIZATION IS 55.12% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.37 TOTAL CPU TIME= 1035.2 ( 17.3 MIN) TOTAL WALL CLOCK TIME= 1877.0 SECONDS, CPU UTILIZATION IS 55.15% NSERCH= 23 ENERGY= -800.6145110 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 -0.0007606 0.0002129 0.0004453 2 H 1.0 0.0001006 -0.0002201 -0.0001358 3 H 1.0 -0.0001749 -0.0003135 -0.0000133 4 H 1.0 0.0008231 0.0007178 -0.0004182 5 C 6.0 0.0008146 0.0003957 -0.0002620 6 H 1.0 0.0001794 0.0001638 0.0002540 7 C 6.0 0.0001674 -0.0005544 0.0009361 8 C 6.0 -0.0004922 -0.0002271 -0.0007960 9 H 1.0 0.0000206 0.0001428 0.0000727 10 H 1.0 -0.0002902 0.0000816 -0.0004801 11 C 6.0 -0.0003391 0.0002255 -0.0003448 12 O 8.0 0.0003789 -0.0002588 0.0004731 13 H 1.0 -0.0000580 -0.0001304 -0.0000209 14 H 1.0 -0.0001794 0.0000363 0.0002504 15 S 16.0 -0.0001227 -0.0001107 -0.0000087 16 C 6.0 0.0001975 0.0001556 -0.0009657 17 H 1.0 0.0003291 -0.0001842 0.0003740 18 H 1.0 -0.0006195 0.0000038 0.0003124 19 H 1.0 0.0000540 0.0001722 0.0002569 20 O 8.0 -0.0001003 -0.0004668 0.0000965 21 H 1.0 0.0000718 0.0001578 -0.0000260 MAXIMUM GRADIENT = 0.0009657 RMS GRADIENT = 0.0003755 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000090623 PREDICTED ENERGY CHANGE WAS -0.0000132261 RATIO= 0.685 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.101543 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00135050 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 24 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.4713754411 -1.6208171283 -0.1832047132 H 1.0 3.0929627130 -1.2012472386 0.5429355957 H 1.0 3.0607249438 -1.8912093966 -0.9793566356 H 1.0 2.0233724385 -2.4689081924 0.1833357461 C 6.0 1.4576768475 -0.5365192192 -0.5427877821 H 1.0 1.3592315670 -0.5162145167 -1.6307560901 C 6.0 0.1010571470 -0.8501931554 0.1249288377 C 6.0 2.1274322522 0.7521170079 -0.0414157031 H 1.0 -0.1558486915 -1.8889032751 -0.1250904852 H 1.0 0.2055588697 -0.7887680426 1.2148867738 C 6.0 -1.0462337559 0.0542324530 -0.3469961966 O 8.0 3.0758250539 0.7142590770 0.7164489871 H 1.0 -0.8746262820 1.0912446256 -0.0453965570 H 1.0 -1.1273131598 0.0243835038 -1.4402899172 S 16.0 -2.6004012376 -0.5639812753 0.4112109289 C 6.0 -3.7709471521 0.6675187518 -0.2628677380 H 1.0 -3.7945343606 0.6306451732 -1.3555859053 H 1.0 -4.7582578421 0.3967983604 0.1209834834 H 1.0 -3.5230546006 1.6770350592 0.0777007574 O 8.0 1.5454525323 1.8399985299 -0.5192042414 H 1.0 1.9906799585 2.6327810181 -0.1541854099 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0438819 * 1.0267924 * 1.0267994 * 1.5272808 * 2 H 1.0438819 * 0.0000000 1.6716640 * 1.6971446 * 2.0723944 * 3 H 1.0267924 * 1.6716640 * 0.0000000 1.6618332 * 2.1437213 * 4 H 1.0267994 * 1.6971446 * 1.6618332 * 0.0000000 2.1404191 * 5 C 1.5272808 * 2.0723944 * 2.1437213 * 2.1404191 * 0.0000000 6 H 2.1336391 * 2.8635693 * 2.2825450 * 2.7468209 * 1.0926018 * 7 C 2.5114172 * 3.0412937 3.3260780 2.5137513 * 1.5442324 * 8 C 2.4019195 * 2.2559582 * 2.9560012 * 3.2305332 1.5364015 * 9 H 2.6415060 * 3.3873153 3.3280808 2.2760793 * 2.1463640 * 10 H 2.7894247 * 2.9931185 * 3.7659068 2.6816813 * 2.1727514 * 11 C 3.8995119 4.4160112 4.5882168 4.0087371 2.5800950 * 12 O 2.5743576 * 1.9234253 * 3.1087700 3.3947636 2.4017758 * 13 H 4.3092920 4.6198935 5.0253659 4.5962379 2.8873259 * 14 H 4.1518078 4.8214191 4.6283495 4.3335301 2.7932589 * 15 S 5.2147052 5.7304321 5.9785920 5.0059921 4.1687966 16 C 6.6490164 7.1592502 7.3302244 6.6038179 5.3727620 17 H 6.7605611 7.3754884 7.3140877 6.7693095 5.4413818 18 H 7.5120503 8.0233071 8.2208406 7.3625180 6.3205631 19 H 6.8466848 7.2299818 7.5627966 6.9255222 5.4856644 20 O 3.5982598 3.5738081 4.0533570 4.3918842 2.3782551 * 21 H 4.2807718 4.0497874 4.7214821 5.1129465 3.2372161 6 H 7 C 8 C 9 H 10 H 1 N 2.1336391 * 2.5114172 * 2.4019195 * 2.6415060 * 2.7894247 * 2 H 2.8635693 * 3.0412937 2.2559582 * 3.3873153 2.9931185 * 3 H 2.2825450 * 3.3260780 2.9560012 * 3.3280808 3.7659068 4 H 2.7468209 * 2.5137513 * 3.2305332 2.2760793 * 2.6816813 * 5 C 1.0926018 * 1.5442324 * 1.5364015 * 2.1463640 * 2.1727514 * 6 H 0.0000000 2.1856290 * 2.1736605 * 2.5390493 * 3.0826822 7 C 2.1856290 * 0.0000000 2.5886801 * 1.0988307 * 1.0966777 * 8 C 2.1736605 * 2.5886801 * 0.0000000 3.4921858 2.7651799 * 9 H 2.5390493 * 1.0988307 * 3.4921858 0.0000000 1.7710031 * 10 H 3.0826822 1.0966777 * 2.7651799 * 1.7710031 * 0.0000000 11 C 2.7856261 * 1.5352444 * 3.2638288 2.1489077 * 2.1718916 * 12 O 3.1575513 3.4127190 1.2145950 * 4.2341892 3.2781029 13 H 3.1760684 2.1794838 * 3.0211552 3.0666389 2.5078999 * 14 H 2.5517500 * 2.1734046 * 3.6166024 2.5167755 * 3.0802153 15 S 4.4554015 2.7316208 * 4.9284272 2.8317618 * 2.9274282 * 16 C 5.4397681 4.1768712 5.9031413 4.4298096 4.4852123 17 H 5.2869943 4.4227185 6.0672471 4.5937215 4.9621376 18 H 6.4285193 5.0167664 6.8967639 5.1446238 5.2193552 19 H 5.6183527 4.4185177 5.7269245 4.9086776 4.6125845 20 O 2.6118893 * 3.1206276 1.3230527 * 4.1175794 3.4223969 21 H 3.5348495 3.9723656 1.8889985 * 5.0054031 4.0948765 11 C 12 O 13 H 14 H 15 S 1 N 3.8995119 2.5743576 * 4.3092920 4.1518078 5.2147052 2 H 4.4160112 1.9234253 * 4.6198935 4.8214191 5.7304321 3 H 4.5882168 3.1087700 5.0253659 4.6283495 5.9785920 4 H 4.0087371 3.3947636 4.5962379 4.3335301 5.0059921 5 C 2.5800950 * 2.4017758 * 2.8873259 * 2.7932589 * 4.1687966 6 H 2.7856261 * 3.1575513 3.1760684 2.5517500 * 4.4554015 7 C 1.5352444 * 3.4127190 2.1794838 * 2.1734046 * 2.7316208 * 8 C 3.2638288 1.2145950 * 3.0211552 3.6166024 4.9284272 9 H 2.1489077 * 4.2341892 3.0666389 2.5167755 * 2.8317618 * 10 H 2.1718916 * 3.2781029 2.5078999 * 3.0802153 2.9274282 * 11 C 0.0000000 4.3078904 1.0935290 * 1.0967023 * 1.8364375 * 12 O 4.3078904 0.0000000 4.0408653 4.7742876 5.8263722 13 H 1.0935290 * 4.0408653 0.0000000 1.7741958 * 2.4344532 * 14 H 1.0967023 * 4.7742876 1.7741958 * 0.0000000 2.4380765 * 15 S 1.8364375 * 5.8263722 2.4344532 * 2.4380765 * 0.0000000 16 C 2.7941476 * 6.9166130 2.9352192 * 2.9645820 * 1.8278819 * 17 H 2.9837327 * 7.1765004 3.2333591 2.7365666 * 2.4443112 * 18 H 3.7570573 7.8630920 3.9487380 3.9698900 2.3798476 * 19 H 2.9914039 * 6.6992649 2.7152304 * 3.2825493 2.4463590 * 20 O 3.1520555 2.2663116 * 2.5771899 * 3.3598412 4.8818946 21 H 3.9886005 2.3698672 * 3.2554799 4.2637640 5.6228986 16 C 17 H 18 H 19 H 20 O 1 N 6.6490164 6.7605611 7.5120503 6.8466848 3.5982598 2 H 7.1592502 7.3754884 8.0233071 7.2299818 3.5738081 3 H 7.3302244 7.3140877 8.2208406 7.5627966 4.0533570 4 H 6.6038179 6.7693095 7.3625180 6.9255222 4.3918842 5 C 5.3727620 5.4413818 6.3205631 5.4856644 2.3782551 * 6 H 5.4397681 5.2869943 6.4285193 5.6183527 2.6118893 * 7 C 4.1768712 4.4227185 5.0167664 4.4185177 3.1206276 8 C 5.9031413 6.0672471 6.8967639 5.7269245 1.3230527 * 9 H 4.4298096 4.5937215 5.1446238 4.9086776 4.1175794 10 H 4.4852123 4.9621376 5.2193552 4.6125845 3.4223969 11 C 2.7941476 * 2.9837327 * 3.7570573 2.9914039 * 3.1520555 12 O 6.9166130 7.1765004 7.8630920 6.6992649 2.2663116 * 13 H 2.9352192 * 3.2333591 3.9487380 2.7152304 * 2.5771899 * 14 H 2.9645820 * 2.7365666 * 3.9698900 3.2825493 3.3598412 15 S 1.8278819 * 2.4443112 * 2.3798476 * 2.4463590 * 4.8818946 16 C 0.0000000 1.0935945 * 1.0933498 * 1.0938742 * 5.4501856 17 H 1.0935945 * 0.0000000 1.7786805 * 1.7952559 * 5.5387300 18 H 1.0933498 * 1.7786805 * 0.0000000 1.7794961 * 6.4984176 19 H 1.0938742 * 1.7952559 * 1.7794961 * 0.0000000 5.1061353 20 O 5.4501856 5.5387300 6.4984176 5.1061353 0.0000000 21 H 6.0885478 6.2386389 7.1150192 5.6007580 0.9797807 * 21 H 1 N 4.2807718 2 H 4.0497874 3 H 4.7214821 4 H 5.1129465 5 C 3.2372161 6 H 3.5348495 7 C 3.9723656 8 C 1.8889985 * 9 H 5.0054031 10 H 4.0948765 11 C 3.9886005 12 O 2.3698672 * 13 H 3.2554799 14 H 4.2637640 15 S 5.6228986 16 C 6.0885478 17 H 6.2386389 18 H 7.1150192 19 H 5.6007580 20 O 0.9797807 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 1035.3 ( 17.3 MIN) TOTAL WALL CLOCK TIME= 1877.0 SECONDS, CPU UTILIZATION IS 55.15% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 44671129 2981 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.65 TOTAL CPU TIME= 1036.9 ( 17.3 MIN) TOTAL WALL CLOCK TIME= 1907.0 SECONDS, CPU UTILIZATION IS 54.37% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.6026544888 -800.6026544888 0.005776066 0.001713693 2 1 0 -800.6027578292 -0.0001033404 0.002618411 0.000447118 3 2 0 -800.6027525827 0.0000052465 0.001310991 0.000838800 4 3 0 -800.6027626445 -0.0000100618 0.000409587 0.000170905 5 4 0 -800.6027631114 -0.0000004669 0.000059568 0.000034077 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -800.6144813229 -0.0117182114 0.005412486 0.001568303 7 6 0 -800.6145266298 -0.0000453069 0.002506261 0.000435763 8 7 0 -800.6145227941 0.0000038357 0.001103763 0.000742940 9 8 0 -800.6145307547 -0.0000079606 0.000389219 0.000147183 10 9 0 -800.6145311226 -0.0000003679 0.000054943 0.000034856 11 10 0 -800.6145311465 -0.0000000239 0.000024209 0.000009933 12 11 0 -800.6145311481 -0.0000000017 0.000003914 0.000003331 13 12 0 -800.6145311483 -0.0000000002 0.000001210 0.000001033 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 30.9 SECONDS ( 2.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6145311483 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2253296560 TOTAL ELECTRON NUMBER = 80.0002763078 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 32.09 TOTAL CPU TIME= 1069.0 ( 17.8 MIN) TOTAL WALL CLOCK TIME= 1946.0 SECONDS, CPU UTILIZATION IS 54.93% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 1069.1 ( 17.8 MIN) TOTAL WALL CLOCK TIME= 1946.0 SECONDS, CPU UTILIZATION IS 54.94% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.47 TOTAL CPU TIME= 1076.5 ( 17.9 MIN) TOTAL WALL CLOCK TIME= 1953.0 SECONDS, CPU UTILIZATION IS 55.12% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.42 TOTAL CPU TIME= 1078.9 ( 18.0 MIN) TOTAL WALL CLOCK TIME= 1956.0 SECONDS, CPU UTILIZATION IS 55.16% NSERCH= 24 ENERGY= -800.6145311 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 -0.0000890 0.0006577 0.0003186 2 H 1.0 0.0002941 -0.0000470 -0.0001811 3 H 1.0 0.0000292 -0.0000984 -0.0001242 4 H 1.0 -0.0000737 -0.0002272 0.0000081 5 C 6.0 0.0002441 0.0000808 -0.0002356 6 H 1.0 0.0000435 0.0001430 0.0002255 7 C 6.0 -0.0000557 -0.0001083 0.0005934 8 C 6.0 0.0001205 -0.0001657 -0.0000462 9 H 1.0 0.0000066 0.0001146 0.0000533 10 H 1.0 -0.0000995 0.0000390 -0.0004609 11 C 6.0 -0.0000643 -0.0000228 -0.0005106 12 O 8.0 -0.0002826 -0.0000666 -0.0001924 13 H 1.0 -0.0000655 -0.0001427 0.0000908 14 H 1.0 -0.0000395 0.0000276 0.0002088 15 S 16.0 -0.0001239 -0.0000245 0.0000539 16 C 6.0 0.0000519 -0.0000484 -0.0000199 17 H 1.0 0.0002342 0.0000025 0.0000772 18 H 1.0 -0.0003934 -0.0000646 0.0000572 19 H 1.0 0.0001424 0.0001641 -0.0000814 20 O 8.0 0.0001662 -0.0002200 0.0002693 21 H 1.0 -0.0000457 0.0000070 -0.0001038 MAXIMUM GRADIENT = 0.0006577 RMS GRADIENT = 0.0002000 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000201796 PREDICTED ENERGY CHANGE WAS -0.0000165209 RATIO= 1.221 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.154206 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00121573 TRIM/QA STEP HAS LENGTH = 0.070711 RADIUS OF STEP TAKEN= 0.07071 CURRENT TRUST RADIUS= 0.07071 BEGINNING GEOMETRY SEARCH POINT NSERCH= 25 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.4695632591 -1.6225735797 -0.1820529692 H 1.0 3.0795647418 -1.2071449247 0.5574663420 H 1.0 3.0732246690 -1.8800537339 -0.9723614230 H 1.0 2.0182004838 -2.4743158635 0.1713850103 C 6.0 1.4576844880 -0.5366941945 -0.5448483982 H 1.0 1.3600377666 -0.5198717360 -1.6331411412 C 6.0 0.1014672858 -0.8489511208 0.1221138130 C 6.0 2.1273473102 0.7521262979 -0.0424584072 H 1.0 -0.1572781783 -1.8875383896 -0.1277233418 H 1.0 0.2068974221 -0.7885281139 1.2126638939 C 6.0 -1.0440619091 0.0573139261 -0.3475762078 O 8.0 3.0707618708 0.7139478431 0.7216210062 H 1.0 -0.8713672740 1.0948685307 -0.0478122425 H 1.0 -1.1258302488 0.0270481928 -1.4413693614 S 16.0 -2.5969668177 -0.5621127933 0.4119053501 C 6.0 -3.7716200240 0.6652454949 -0.2608932260 H 1.0 -3.8010451462 0.6279316524 -1.3535491908 H 1.0 -4.7560191223 0.3938991989 0.1284055493 H 1.0 -3.5261997667 1.6756569223 0.0785331500 O 8.0 1.5503440632 1.8409417227 -0.5264244682 H 1.0 1.9954278092 2.6330567878 -0.1585900019 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0447830 * 1.0272734 * 1.0266994 * 1.5279572 * 2 H 1.0447830 * 0.0000000 1.6712927 * 1.6974319 * 2.0724617 * 3 H 1.0272734 * 1.6712927 * 0.0000000 1.6656468 * 2.1441437 * 4 H 1.0266994 * 1.6974319 * 1.6656468 * 0.0000000 2.1404547 * 5 C 1.5279572 * 2.0724617 * 2.1441437 * 2.1404547 * 0.0000000 6 H 2.1336952 * 2.8684279 * 2.2851114 * 2.7403183 * 1.0927941 * 7 C 2.5097585 * 3.0309898 3.3305241 2.5135840 * 1.5432654 * 8 C 2.4032890 * 2.2595069 * 2.9475032 * 3.2353626 1.5368482 * 9 H 2.6407298 * 3.3778058 3.3391044 2.2729894 * 2.1463638 * 10 H 2.7857716 * 2.9760278 * 3.7658459 2.6845783 * 2.1718053 * 11 C 3.8980741 4.4070687 4.5930163 4.0069840 2.5788558 * 12 O 2.5763150 * 1.9281135 * 3.0981328 3.4023037 2.4020968 * 13 H 4.3086342 4.6125364 5.0264062 4.5974696 2.8867844 * 14 H 4.1513834 4.8170451 4.6356303 4.3292872 2.7921504 * 15 S 5.2102870 5.7149160 5.9836640 5.0014138 4.1660798 16 C 6.6477591 7.1494259 7.3373452 6.6004342 5.3731662 17 H 6.7644443 7.3730780 7.3274061 6.7685289 5.4465207 18 H 7.5081015 8.0089831 8.2267617 7.3565315 6.3189704 19 H 6.8480219 7.2232990 7.5696671 6.9261295 5.4883699 20 O 3.5999297 3.5782911 4.0452234 4.3962798 2.3795121 * 21 H 4.2820258 4.0540398 4.7108424 5.1180717 3.2381607 6 H 7 C 8 C 9 H 10 H 1 N 2.1336952 * 2.5097585 * 2.4032890 * 2.6407298 * 2.7857716 * 2 H 2.8684279 * 3.0309898 2.2595069 * 3.3778058 2.9760278 * 3 H 2.2851114 * 3.3305241 2.9475032 * 3.3391044 3.7658459 4 H 2.7403183 * 2.5135840 * 3.2353626 2.2729894 * 2.6845783 * 5 C 1.0927941 * 1.5432654 * 1.5368482 * 2.1463638 * 2.1718053 * 6 H 0.0000000 2.1847684 * 2.1764684 * 2.5375268 * 3.0822906 7 C 2.1847684 * 0.0000000 2.5874162 * 1.0991048 * 1.0972994 * 8 C 2.1764684 * 2.5874162 * 0.0000000 3.4920787 2.7635260 * 9 H 2.5375268 * 1.0991048 * 3.4920787 0.0000000 1.7711819 * 10 H 3.0822906 1.0972994 * 2.7635260 * 1.7711819 * 0.0000000 11 C 2.7866675 * 1.5343279 * 3.2609351 2.1487604 * 2.1713353 * 12 O 3.1612960 3.4086320 1.2146217 * 4.2319451 3.2711277 13 H 3.1780218 2.1803020 * 3.0182429 3.0677451 2.5097087 * 14 H 2.5525355 * 2.1721219 * 3.6146721 2.5158300 * 3.0798085 15 S 4.4544231 2.7290661 * 4.9247147 2.8284329 * 2.9247449 * 16 C 5.4425618 4.1761575 5.9036495 4.4269523 4.4847998 17 H 5.2945634 4.4258748 6.0729087 4.5942656 4.9654216 18 H 6.4299437 5.0139696 6.8947991 5.1399395 5.2157733 19 H 5.6236547 4.4198997 5.7297594 4.9080073 4.6145937 20 O 2.6142835 * 3.1233587 1.3238863 * 4.1202549 3.4268628 21 H 3.5382170 3.9736960 1.8891238 * 5.0070826 4.0971236 11 C 12 O 13 H 14 H 15 S 1 N 3.8980741 2.5763150 * 4.3086342 4.1513834 5.2102870 2 H 4.4070687 1.9281135 * 4.6125364 4.8170451 5.7149160 3 H 4.5930163 3.0981328 5.0264062 4.6356303 5.9836640 4 H 4.0069840 3.4023037 4.5974696 4.3292872 5.0014138 5 C 2.5788558 * 2.4020968 * 2.8867844 * 2.7921504 * 4.1660798 6 H 2.7866675 * 3.1612960 3.1780218 2.5525355 * 4.4544231 7 C 1.5343279 * 3.4086320 2.1803020 * 2.1721219 * 2.7290661 * 8 C 3.2609351 1.2146217 * 3.0182429 3.6146721 4.9247147 9 H 2.1487604 * 4.2319451 3.0677451 2.5158300 * 2.8284329 * 10 H 2.1713353 * 3.2711277 2.5097087 * 3.0798085 2.9247449 * 11 C 0.0000000 4.3018747 1.0937099 * 1.0972627 * 1.8363048 * 12 O 4.3018747 0.0000000 4.0345397 4.7709269 5.8178521 13 H 1.0937099 * 4.0345397 0.0000000 1.7739766 * 2.4361078 * 14 H 1.0972627 * 4.7709269 1.7739766 * 0.0000000 2.4384382 * 15 S 1.8363048 * 5.8178521 2.4361078 * 2.4384382 * 0.0000000 16 C 2.7958305 * 6.9127343 2.9396336 * 2.9666519 * 1.8272593 * 17 H 2.9897396 * 7.1788204 3.2412947 2.7432732 * 2.4459845 * 18 H 3.7574559 7.8557518 3.9513201 3.9720328 2.3782006 * 19 H 2.9935951 * 6.6976376 2.7205540 * 3.2847813 2.4458586 * 20 O 3.1534516 2.2670251 * 2.5788332 * 3.3599469 4.8841910 21 H 3.9885668 2.3694079 * 3.2552740 4.2636904 5.6235809 16 C 17 H 18 H 19 H 20 O 1 N 6.6477591 6.7644443 7.5081015 6.8480219 3.5999297 2 H 7.1494259 7.3730780 8.0089831 7.2232990 3.5782911 3 H 7.3373452 7.3274061 8.2267617 7.5696671 4.0452234 4 H 6.6004342 6.7685289 7.3565315 6.9261295 4.3962798 5 C 5.3731662 5.4465207 6.3189704 5.4883699 2.3795121 * 6 H 5.4425618 5.2945634 6.4299437 5.6236547 2.6142835 * 7 C 4.1761575 4.4258748 5.0139696 4.4198997 3.1233587 8 C 5.9036495 6.0729087 6.8947991 5.7297594 1.3238863 * 9 H 4.4269523 4.5942656 5.1399395 4.9080073 4.1202549 10 H 4.4847998 4.9654216 5.2157733 4.6145937 3.4268628 11 C 2.7958305 * 2.9897396 * 3.7574559 2.9935951 * 3.1534516 12 O 6.9127343 7.1788204 7.8557518 6.6976376 2.2670251 * 13 H 2.9396336 * 3.2412947 3.9513201 2.7205540 * 2.5788332 * 14 H 2.9666519 * 2.7432732 * 3.9720328 3.2847813 3.3599469 15 S 1.8272593 * 2.4459845 * 2.3782006 * 2.4458586 * 4.8841910 16 C 0.0000000 1.0936888 * 1.0928055 * 1.0937882 * 5.4567454 17 H 1.0936888 * 0.0000000 1.7784646 * 1.7955857 * 5.5491346 18 H 1.0928055 * 1.7784646 * 0.0000000 1.7770329 * 6.5033031 19 H 1.0937882 * 1.7955857 * 1.7770329 * 0.0000000 5.1151334 20 O 5.4567454 5.5491346 6.5033031 5.1151334 0.0000000 21 H 6.0943899 6.2488041 7.1188643 5.6090296 0.9802286 * 21 H 1 N 4.2820258 2 H 4.0540398 3 H 4.7108424 4 H 5.1180717 5 C 3.2381607 6 H 3.5382170 7 C 3.9736960 8 C 1.8891238 * 9 H 5.0070826 10 H 4.0971236 11 C 3.9885668 12 O 2.3694079 * 13 H 3.2552740 14 H 4.2636904 15 S 5.6235809 16 C 6.0943899 17 H 6.2488041 18 H 7.1188643 19 H 5.6090296 20 O 0.9802286 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 1079.0 ( 18.0 MIN) TOTAL WALL CLOCK TIME= 1956.0 SECONDS, CPU UTILIZATION IS 55.16% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 44679682 2980 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.66 TOTAL CPU TIME= 1080.6 ( 18.0 MIN) TOTAL WALL CLOCK TIME= 1982.0 SECONDS, CPU UTILIZATION IS 54.52% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.6025896194 -800.6025896194 0.005095345 0.001783731 2 1 0 -800.6027730078 -0.0001833884 0.002715500 0.000585482 3 2 0 -800.6027645041 0.0000085037 0.001496368 0.001110662 4 3 0 -800.6027796542 -0.0000151500 0.000466356 0.000183198 5 4 0 -800.6027801772 -0.0000005231 0.000086579 0.000046056 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -800.6144941468 -0.0117139696 0.005405857 0.001573593 7 6 0 -800.6145393230 -0.0000451762 0.002519988 0.000429421 8 7 0 -800.6145353724 0.0000039506 0.001120318 0.000734745 9 8 0 -800.6145435159 -0.0000081435 0.000396430 0.000143805 10 9 0 -800.6145438877 -0.0000003718 0.000054228 0.000033697 11 10 0 -800.6145439114 -0.0000000237 0.000024217 0.000009594 12 11 0 -800.6145439131 -0.0000000017 0.000003856 0.000003255 13 12 0 -800.6145439132 -0.0000000002 0.000001212 0.000001024 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 30.7 SECONDS ( 2.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6145439132 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2242721522 TOTAL ELECTRON NUMBER = 80.0002708528 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 31.97 TOTAL CPU TIME= 1112.6 ( 18.5 MIN) TOTAL WALL CLOCK TIME= 2023.0 SECONDS, CPU UTILIZATION IS 55.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 1112.6 ( 18.5 MIN) TOTAL WALL CLOCK TIME= 2024.0 SECONDS, CPU UTILIZATION IS 54.97% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.38 TOTAL CPU TIME= 1120.0 ( 18.7 MIN) TOTAL WALL CLOCK TIME= 2031.0 SECONDS, CPU UTILIZATION IS 55.15% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.39 TOTAL CPU TIME= 1122.4 ( 18.7 MIN) TOTAL WALL CLOCK TIME= 2033.0 SECONDS, CPU UTILIZATION IS 55.21% NSERCH= 25 ENERGY= -800.6145439 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 -0.0006413 -0.0006357 -0.0003361 2 H 1.0 0.0005986 0.0002897 0.0004440 3 H 1.0 0.0004335 0.0002130 -0.0004814 4 H 1.0 -0.0002522 0.0000125 0.0003718 5 C 6.0 -0.0001156 0.0003306 -0.0000294 6 H 1.0 -0.0000642 -0.0000859 0.0000883 7 C 6.0 -0.0001820 0.0001018 -0.0002807 8 C 6.0 0.0002661 -0.0004260 0.0003132 9 H 1.0 -0.0000088 -0.0000762 0.0000989 10 H 1.0 -0.0000377 0.0000695 -0.0001385 11 C 6.0 0.0002869 -0.0001071 0.0002690 12 O 8.0 -0.0000482 0.0000036 -0.0000983 13 H 1.0 -0.0000481 0.0000265 -0.0000833 14 H 1.0 0.0000338 -0.0000014 -0.0001085 15 S 16.0 -0.0001396 -0.0000247 0.0000697 16 C 6.0 0.0000602 -0.0003951 -0.0000710 17 H 1.0 0.0001026 0.0000936 -0.0000061 18 H 1.0 -0.0000010 0.0001683 0.0000402 19 H 1.0 -0.0000454 0.0000732 0.0000219 20 O 8.0 -0.0003656 0.0001048 -0.0001768 21 H 1.0 0.0001680 0.0002651 0.0000931 MAXIMUM GRADIENT = 0.0006413 RMS GRADIENT = 0.0002398 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000127649 PREDICTED ENERGY CHANGE WAS -0.0000152689 RATIO= 0.836 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.137141 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00029469 TRIM/QA STEP HAS LENGTH = 0.100000 RADIUS OF STEP TAKEN= 0.10000 CURRENT TRUST RADIUS= 0.10000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 26 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.4694232206 -1.6227261216 -0.1803281265 H 1.0 3.0623216495 -1.2157247656 0.5769936057 H 1.0 3.0892205016 -1.8651557104 -0.9627742635 H 1.0 2.0153146509 -2.4853889376 0.1471932084 C 6.0 1.4582918690 -0.5377730265 -0.5464852794 H 1.0 1.3618616946 -0.5225810537 -1.6350117356 C 6.0 0.1023440536 -0.8480091796 0.1211024408 C 6.0 2.1265267642 0.7516345803 -0.0437910446 H 1.0 -0.1591628527 -1.8852562164 -0.1308473697 H 1.0 0.2089564666 -0.7892889152 1.2115590422 C 6.0 -1.0416598657 0.0611284006 -0.3464950297 O 8.0 3.0622070849 0.7143706865 0.7300919002 H 1.0 -0.8661384131 1.0981359309 -0.0463852019 H 1.0 -1.1255403928 0.0314712508 -1.4401788756 S 16.0 -2.5935514941 -0.5573276521 0.4156859756 C 6.0 -3.7729394083 0.6648577504 -0.2577873418 H 1.0 -3.8071012171 0.6226807309 -1.3505280357 H 1.0 -4.7555797771 0.3889635793 0.1331234392 H 1.0 -3.5299754687 1.6772057886 0.0767880386 O 8.0 1.5562438058 1.8400891907 -0.5376364908 H 1.0 1.9990698109 2.6329458093 -0.1689951205 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0443729 * 1.0272014 * 1.0284318 * 1.5276063 * 2 H 1.0443729 * 0.0000000 1.6713375 * 1.7008819 * 2.0723742 * 3 H 1.0272014 * 1.6713375 * 0.0000000 1.6643289 * 2.1436346 * 4 H 1.0284318 * 1.7008819 * 1.6643289 * 0.0000000 2.1411847 * 5 C 1.5276063 * 2.0723742 * 2.1436346 * 2.1411847 * 0.0000000 6 H 2.1338032 * 2.8748878 * 2.2887067 * 2.7305439 * 1.0928950 * 7 C 2.5088066 * 3.0173695 3.3362864 2.5181640 * 1.5428915 * 8 C 2.4028752 * 2.2653010 * 2.9357965 * 3.2445592 1.5368186 * 9 H 2.6421270 * 3.3656015 3.3532821 2.2728437 * 2.1458391 * 10 H 2.7823870 * 2.9540165 * 3.7657849 2.6967684 * 2.1713634 * 11 C 3.8975225 4.3961176 4.5994068 4.0091859 2.5784565 * 12 O 2.5772619 * 1.9361579 * 3.0855278 3.4167552 2.4020943 * 13 H 4.3066231 4.6016683 5.0265028 4.6023793 2.8860482 * 14 H 4.1529936 4.8127613 4.6464307 4.3265813 2.7926540 * 15 S 5.2080725 5.6963504 5.9920334 5.0031146 4.1645637 16 C 6.6487691 7.1382241 7.3475992 6.6024199 5.3754486 17 H 6.7680114 7.3677707 7.3415895 6.7678499 5.4513762 18 H 7.5063850 7.9932239 8.2354682 7.3557536 6.3192491 19 H 6.8518935 7.2164835 7.5791009 6.9341470 5.4933971 20 O 3.5989798 3.5845041 4.0323194 4.4033509 2.3798953 * 21 H 4.2816007 4.0619292 4.6958951 5.1281175 3.2385796 6 H 7 C 8 C 9 H 10 H 1 N 2.1338032 * 2.5088066 * 2.4028752 * 2.6421270 * 2.7823870 * 2 H 2.8748878 * 3.0173695 2.2653010 * 3.3656015 2.9540165 * 3 H 2.2887067 * 3.3362864 2.9357965 * 3.3532821 3.7657849 4 H 2.7305439 * 2.5181640 * 3.2445592 2.2728437 * 2.6967684 * 5 C 1.0928950 * 1.5428915 * 1.5368186 * 2.1458391 * 2.1713634 * 6 H 0.0000000 2.1854577 * 2.1772279 * 2.5363181 * 3.0827405 7 C 2.1854577 * 0.0000000 2.5852206 * 1.0989750 * 1.0972283 * 8 C 2.1772279 * 2.5852206 * 0.0000000 3.4907233 2.7617793 * 9 H 2.5363181 * 1.0989750 * 3.4907233 0.0000000 1.7716408 * 10 H 3.0827405 1.0972283 * 2.7617793 * 1.7716408 * 0.0000000 11 C 2.7888901 * 1.5342501 * 3.2566601 2.1479567 * 2.1713552 * 12 O 3.1646389 3.4018654 1.2148173 * 4.2280611 3.2609572 13 H 3.1803211 2.1802503 * 3.0126591 3.0671774 2.5101046 * 14 H 2.5557979 * 2.1722765 * 3.6117136 2.5143744 * 3.0799745 15 S 4.4555428 2.7274765 * 4.9197195 2.8263653 * 2.9225453 * 16 C 5.4472874 4.1773372 5.9039839 4.4247685 4.4865372 17 H 5.3019556 4.4285875 6.0771812 4.5918213 4.9685680 18 H 6.4327526 5.0129502 6.8939263 5.1350565 5.2151627 19 H 5.6302213 4.4240727 5.7329956 4.9088314 4.6207049 20 O 2.6123222 * 3.1262812 1.3243260 * 4.1214434 3.4334381 21 H 3.5373138 3.9747670 1.8897760 * 5.0073519 4.1014785 11 C 12 O 13 H 14 H 15 S 1 N 3.8975225 2.5772619 * 4.3066231 4.1529936 5.2080725 2 H 4.3961176 1.9361579 * 4.6016683 4.8127613 5.6963504 3 H 4.5994068 3.0855278 5.0265028 4.6464307 5.9920334 4 H 4.0091859 3.4167552 4.6023793 4.3265813 5.0031146 5 C 2.5784565 * 2.4020943 * 2.8860482 * 2.7926540 * 4.1645637 6 H 2.7888901 * 3.1646389 3.1803211 2.5557979 * 4.4555428 7 C 1.5342501 * 3.4018654 2.1802503 * 2.1722765 * 2.7274765 * 8 C 3.2566601 1.2148173 * 3.0126591 3.6117136 4.9197195 9 H 2.1479567 * 4.2280611 3.0671774 2.5143744 * 2.8263653 * 10 H 2.1713552 * 3.2609572 2.5101046 * 3.0799745 2.9225453 * 11 C 0.0000000 4.2927251 1.0937359 * 1.0972966 * 1.8362395 * 12 O 4.2927251 0.0000000 4.0226970 4.7658846 5.8054864 13 H 1.0937359 * 4.0226970 0.0000000 1.7741826 * 2.4368064 * 14 H 1.0972966 * 4.7658846 1.7741826 * 0.0000000 2.4384370 * 15 S 1.8362395 * 5.8054864 2.4368064 * 2.4384370 * 0.0000000 16 C 2.7986150 * 6.9063438 2.9465086 * 2.9678190 * 1.8270904 * 17 H 2.9951777 * 7.1780765 3.2520929 2.7474232 * 2.4463513 * 18 H 3.7590838 7.8472959 3.9576386 3.9724384 2.3769045 * 19 H 2.9970968 * 6.6940816 2.7288315 * 3.2849564 2.4464017 * 20 O 3.1544160 2.2676646 * 2.5806507 * 3.3582210 4.8864335 21 H 3.9864505 2.3705588 * 3.2527054 4.2599022 5.6224432 16 C 17 H 18 H 19 H 20 O 1 N 6.6487691 6.7680114 7.5063850 6.8518935 3.5989798 2 H 7.1382241 7.3677707 7.9932239 7.2164835 3.5845041 3 H 7.3475992 7.3415895 8.2354682 7.5791009 4.0323194 4 H 6.6024199 6.7678499 7.3557536 6.9341470 4.4033509 5 C 5.3754486 5.4513762 6.3192491 5.4933971 2.3798953 * 6 H 5.4472874 5.3019556 6.4327526 5.6302213 2.6123222 * 7 C 4.1773372 4.4285875 5.0129502 4.4240727 3.1262812 8 C 5.9039839 6.0771812 6.8939263 5.7329956 1.3243260 * 9 H 4.4247685 4.5918213 5.1350565 4.9088314 4.1214434 10 H 4.4865372 4.9685680 5.2151627 4.6207049 3.4334381 11 C 2.7986150 * 2.9951777 * 3.7590838 2.9970968 * 3.1544160 12 O 6.9063438 7.1780765 7.8472959 6.6940816 2.2676646 * 13 H 2.9465086 * 3.2520929 3.9576386 2.7288315 * 2.5806507 * 14 H 2.9678190 * 2.7474232 * 3.9724384 3.2849564 3.3582210 15 S 1.8270904 * 2.4463513 * 2.3769045 * 2.4464017 * 4.8864335 16 C 0.0000000 1.0940878 * 1.0929368 * 1.0935359 * 5.4644010 17 H 1.0940878 * 0.0000000 1.7763606 * 1.7961216 * 5.5595275 18 H 1.0929368 * 1.7763606 * 0.0000000 1.7790019 * 6.5111290 19 H 1.0935359 * 1.7961216 * 1.7790019 * 0.0000000 5.1257853 20 O 5.4644010 5.5595275 6.5111290 5.1257853 0.0000000 21 H 6.0989626 6.2569008 7.1240454 5.6164215 0.9801086 * 21 H 1 N 4.2816007 2 H 4.0619292 3 H 4.6958951 4 H 5.1281175 5 C 3.2385796 6 H 3.5373138 7 C 3.9747670 8 C 1.8897760 * 9 H 5.0073519 10 H 4.1014785 11 C 3.9864505 12 O 2.3705588 * 13 H 3.2527054 14 H 4.2599022 15 S 5.6224432 16 C 6.0989626 17 H 6.2569008 18 H 7.1240454 19 H 5.6164215 20 O 0.9801086 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 1122.4 ( 18.7 MIN) TOTAL WALL CLOCK TIME= 2033.0 SECONDS, CPU UTILIZATION IS 55.21% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 44688397 2982 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.71 TOTAL CPU TIME= 1124.1 ( 18.7 MIN) TOTAL WALL CLOCK TIME= 2067.0 SECONDS, CPU UTILIZATION IS 54.38% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.6024748939 -800.6024748939 0.006959168 0.002444209 2 1 0 -800.6028205922 -0.0003456983 0.002872914 0.000344325 3 2 0 -800.6028197784 0.0000008137 0.001410007 0.000569816 4 3 0 -800.6028271797 -0.0000074013 0.000346229 0.000208958 5 4 0 -800.6028275669 -0.0000003871 0.000137046 0.000076898 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -800.6145031483 -0.0116755814 0.005501745 0.001566825 7 6 0 -800.6145481658 -0.0000450175 0.002504930 0.000435077 8 7 0 -800.6145440129 0.0000041529 0.001132265 0.000743448 9 8 0 -800.6145524198 -0.0000084069 0.000403816 0.000138082 10 9 0 -800.6145527887 -0.0000003689 0.000054257 0.000032701 11 10 0 -800.6145528123 -0.0000000236 0.000024842 0.000009764 12 11 0 -800.6145528140 -0.0000000017 0.000003837 0.000003249 13 12 0 -800.6145528141 -0.0000000002 0.000001236 0.000001032 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 31.0 SECONDS ( 2.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6145528141 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2235681604 TOTAL ELECTRON NUMBER = 80.0002590643 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 32.19 TOTAL CPU TIME= 1156.3 ( 19.3 MIN) TOTAL WALL CLOCK TIME= 2103.0 SECONDS, CPU UTILIZATION IS 54.98% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 1156.4 ( 19.3 MIN) TOTAL WALL CLOCK TIME= 2103.0 SECONDS, CPU UTILIZATION IS 54.99% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.45 TOTAL CPU TIME= 1163.8 ( 19.4 MIN) TOTAL WALL CLOCK TIME= 2110.0 SECONDS, CPU UTILIZATION IS 55.16% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.41 TOTAL CPU TIME= 1166.2 ( 19.4 MIN) TOTAL WALL CLOCK TIME= 2113.0 SECONDS, CPU UTILIZATION IS 55.19% NSERCH= 26 ENERGY= -800.6145528 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 0.0004329 0.0008811 -0.0004652 2 H 1.0 0.0004232 0.0004880 0.0005479 3 H 1.0 0.0001162 -0.0001663 -0.0004142 4 H 1.0 -0.0008298 -0.0013311 0.0003223 5 C 6.0 -0.0002693 -0.0000030 0.0000324 6 H 1.0 -0.0000454 -0.0000454 -0.0000023 7 C 6.0 -0.0001472 0.0001782 -0.0000663 8 C 6.0 0.0000032 -0.0006857 0.0000875 9 H 1.0 -0.0000113 0.0000552 -0.0000152 10 H 1.0 -0.0000149 0.0001046 -0.0001695 11 C 6.0 0.0003756 -0.0001779 0.0003039 12 O 8.0 0.0003189 0.0000438 0.0001962 13 H 1.0 0.0000186 0.0000236 -0.0000741 14 H 1.0 0.0000014 -0.0000154 -0.0001499 15 S 16.0 -0.0001169 0.0000145 -0.0000320 16 C 6.0 0.0002864 0.0000773 0.0005543 17 H 1.0 -0.0001651 -0.0000305 -0.0001962 18 H 1.0 -0.0000959 -0.0001164 -0.0002210 19 H 1.0 0.0000647 -0.0000100 -0.0000991 20 O 8.0 -0.0004385 0.0004792 -0.0001465 21 H 1.0 0.0000931 0.0002362 0.0000070 MAXIMUM GRADIENT = 0.0013311 RMS GRADIENT = 0.0003295 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000089009 PREDICTED ENERGY CHANGE WAS -0.0000122765 RATIO= 0.725 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.044909 RADIUS OF STEP TAKEN= 0.04491 CURRENT TRUST RADIUS= 0.10000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 27 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.4701209191 -1.6228002268 -0.1777059958 H 1.0 3.0566083954 -1.2176896995 0.5843079639 H 1.0 3.0975070632 -1.8596315089 -0.9558955316 H 1.0 2.0175159123 -2.4869939128 0.1434167335 C 6.0 1.4588792928 -0.5390278387 -0.5468920716 H 1.0 1.3648412828 -0.5245926537 -1.6357616936 C 6.0 0.1020611992 -0.8496447575 0.1185238283 C 6.0 2.1251254301 0.7516993660 -0.0449198913 H 1.0 -0.1600664165 -1.8858077712 -0.1365501665 H 1.0 0.2081800126 -0.7939978147 1.2092178618 C 6.0 -1.0410441079 0.0622244696 -0.3473472588 O 8.0 3.0580843332 0.7160468266 0.7318047294 H 1.0 -0.8637966154 1.0974731238 -0.0427400114 H 1.0 -1.1247167986 0.0356448502 -1.4407762206 S 16.0 -2.5931796164 -0.5567959110 0.4139339397 C 6.0 -3.7736164624 0.6662331057 -0.2564810929 H 1.0 -3.8090568559 0.6254435701 -1.3489476186 H 1.0 -4.7547670590 0.3893495001 0.1377820202 H 1.0 -3.5307304959 1.6780223079 0.0794447084 O 8.0 1.5558489981 1.8375469917 -0.5437597306 H 1.0 1.9963342717 2.6315501028 -0.1753607663 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0434306 * 1.0272689 * 1.0270355 * 1.5275702 * 2 H 1.0434306 * 0.0000000 1.6691282 * 1.6985969 * 2.0719396 * 3 H 1.0272689 * 1.6691282 * 0.0000000 1.6638666 * 2.1439167 * 4 H 1.0270355 * 1.6985969 * 1.6638666 * 0.0000000 2.1408346 * 5 C 1.5275702 * 2.0719396 * 2.1439167 * 2.1408346 * 0.0000000 6 H 2.1339235 * 2.8759640 * 2.2905627 * 2.7280907 * 1.0930181 * 7 C 2.5086308 * 3.0135960 3.3387342 2.5200196 * 1.5427950 * 8 C 2.4031027 * 2.2676158 * 2.9316295 * 3.2459490 1.5368268 * 9 H 2.6436248 * 3.3634826 3.3591363 2.2763284 * 2.1455027 * 10 H 2.7797208 * 2.9467900 * 3.7645055 2.6973810 * 2.1709861 * 11 C 3.8982517 4.3928257 4.6034191 4.0117519 2.5789415 * 12 O 2.5774243 * 1.9393541 * 3.0796112 3.4188380 2.4016109 * 13 H 4.3050098 4.5959486 5.0269521 4.6027188 2.8856764 * 14 H 4.1555559 4.8119948 4.6534241 4.3297806 2.7936081 * 15 S 5.2080145 5.6908622 5.9964763 5.0057324 4.1644548 16 C 6.6505741 7.1349886 7.3540133 6.6060558 5.3773603 17 H 6.7715937 7.3669517 7.3505587 6.7722499 5.4543962 18 H 7.5064829 7.9874619 8.2408892 7.3577986 6.3198152 19 H 6.8535957 7.2133951 7.5842242 6.9379025 5.4957998 20 O 3.5977620 3.5859848 4.0268715 4.4030673 2.3785544 * 21 H 4.2806514 4.0642250 4.6896192 5.1285047 3.2371991 6 H 7 C 8 C 9 H 10 H 1 N 2.1339235 * 2.5086308 * 2.4031027 * 2.6436248 * 2.7797208 * 2 H 2.8759640 * 3.0135960 2.2676158 * 3.3634826 2.9467900 * 3 H 2.2905627 * 3.3387342 2.9316295 * 3.3591363 3.7645055 4 H 2.7280907 * 2.5200196 * 3.2459490 2.2763284 * 2.6973810 * 5 C 1.0930181 * 1.5427950 * 1.5368268 * 2.1455027 * 2.1709861 * 6 H 0.0000000 2.1858157 * 2.1766329 * 2.5349330 * 3.0829131 7 C 2.1858157 * 0.0000000 2.5853057 * 1.0988209 * 1.0972562 * 8 C 2.1766329 * 2.5853057 * 0.0000000 3.4909801 2.7634618 * 9 H 2.5349330 * 1.0988209 * 3.4909801 0.0000000 1.7716506 * 10 H 3.0829131 1.0972562 * 2.7634618 * 1.7716506 * 0.0000000 11 C 2.7915319 * 1.5346762 * 3.2544535 2.1483451 * 2.1717671 * 12 O 3.1641159 3.4008200 1.2144894 * 4.2284964 3.2603854 13 H 3.1836524 2.1794851 * 3.0088568 3.0665944 2.5088234 * 14 H 2.5592547 * 2.1725880 * 3.6086872 2.5146642 * 3.0801606 15 S 4.4573780 2.7271506 * 4.9178358 2.8265430 * 2.9217045 * 16 C 5.4519931 4.1784437 5.9031533 4.4254988 4.4872320 17 H 5.3079250 4.4301470 6.0770839 4.5925398 4.9696294 18 H 6.4366415 5.0124104 6.8918501 5.1344788 5.2133606 19 H 5.6356072 4.4258111 5.7325602 4.9100830 4.6224152 20 O 2.6093401 * 3.1261986 1.3236245 * 4.1198976 3.4371747 21 H 3.5345143 3.9740856 1.8887670 * 5.0058059 4.1047451 11 C 12 O 13 H 14 H 15 S 1 N 3.8982517 2.5774243 * 4.3050098 4.1555559 5.2080145 2 H 4.3928257 1.9393541 * 4.5959486 4.8119948 5.6908622 3 H 4.6034191 3.0796112 5.0269521 4.6534241 5.9964763 4 H 4.0117519 3.4188380 4.6027188 4.3297806 5.0057324 5 C 2.5789415 * 2.4016109 * 2.8856764 * 2.7936081 * 4.1644548 6 H 2.7915319 * 3.1641159 3.1836524 2.5592547 * 4.4573780 7 C 1.5346762 * 3.4008200 2.1794851 * 2.1725880 * 2.7271506 * 8 C 3.2544535 1.2144894 * 3.0088568 3.6086872 4.9178358 9 H 2.1483451 * 4.2284964 3.0665944 2.5146642 * 2.8265430 * 10 H 2.1717671 * 3.2603854 2.5088234 * 3.0801606 2.9217045 * 11 C 0.0000000 4.2889284 1.0935913 * 1.0969478 * 1.8362625 * 12 O 4.2889284 0.0000000 4.0157883 4.7622348 5.8015476 13 H 1.0935913 * 4.0157883 0.0000000 1.7748419 * 2.4363749 * 14 H 1.0969478 * 4.7622348 1.7748419 * 0.0000000 2.4387125 * 15 S 1.8362625 * 5.8015476 2.4363749 * 2.4387125 * 0.0000000 16 C 2.8000062 * 6.9029940 2.9493567 * 2.9693208 * 1.8272076 * 17 H 2.9970508 * 7.1760273 3.2563090 2.7499048 * 2.4461805 * 18 H 3.7595345 7.8422089 3.9589997 3.9741940 2.3756918 * 19 H 2.9985817 * 6.6905494 2.7321242 * 3.2859363 2.4464867 * 20 O 3.1518569 2.2674960 * 2.5794214 * 3.3521520 4.8851298 21 H 3.9820448 2.3705306 * 3.2482810 4.2521712 5.6192932 16 C 17 H 18 H 19 H 20 O 1 N 6.6505741 6.7715937 7.5064829 6.8535957 3.5977620 2 H 7.1349886 7.3669517 7.9874619 7.2133951 3.5859848 3 H 7.3540133 7.3505587 8.2408892 7.5842242 4.0268715 4 H 6.6060558 6.7722499 7.3577986 6.9379025 4.4030673 5 C 5.3773603 5.4543962 6.3198152 5.4957998 2.3785544 * 6 H 5.4519931 5.3079250 6.4366415 5.6356072 2.6093401 * 7 C 4.1784437 4.4301470 5.0124104 4.4258111 3.1261986 8 C 5.9031533 6.0770839 6.8918501 5.7325602 1.3236245 * 9 H 4.4254988 4.5925398 5.1344788 4.9100830 4.1198976 10 H 4.4872320 4.9696294 5.2133606 4.6224152 3.4371747 11 C 2.8000062 * 2.9970508 * 3.7595345 2.9985817 * 3.1518569 12 O 6.9029940 7.1760273 7.8422089 6.6905494 2.2674960 * 13 H 2.9493567 * 3.2563090 3.9589997 2.7321242 * 2.5794214 * 14 H 2.9693208 * 2.7499048 * 3.9741940 3.2859363 3.3521520 15 S 1.8272076 * 2.4461805 * 2.3756918 * 2.4464867 * 4.8851298 16 C 0.0000000 1.0938020 * 1.0930528 * 1.0934153 * 5.4642207 17 H 1.0938020 * 0.0000000 1.7777720 * 1.7960212 * 5.5587532 18 H 1.0930528 * 1.7777720 * 0.0000000 1.7782987 * 6.5104263 19 H 1.0934153 * 1.7960212 * 1.7782987 * 0.0000000 5.1270969 20 O 5.4642207 5.5587532 6.5104263 5.1270969 0.0000000 21 H 6.0960137 6.2533460 7.1205963 5.6144978 0.9798908 * 21 H 1 N 4.2806514 2 H 4.0642250 3 H 4.6896192 4 H 5.1285047 5 C 3.2371991 6 H 3.5345143 7 C 3.9740856 8 C 1.8887670 * 9 H 5.0058059 10 H 4.1047451 11 C 3.9820448 12 O 2.3705306 * 13 H 3.2482810 14 H 4.2521712 15 S 5.6192932 16 C 6.0960137 17 H 6.2533460 18 H 7.1205963 19 H 5.6144978 20 O 0.9798908 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 1166.3 ( 19.4 MIN) TOTAL WALL CLOCK TIME= 2113.0 SECONDS, CPU UTILIZATION IS 55.19% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 44694933 2983 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.75 TOTAL CPU TIME= 1168.0 ( 19.5 MIN) TOTAL WALL CLOCK TIME= 2144.0 SECONDS, CPU UTILIZATION IS 54.48% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.6027879113 -800.6027879113 0.005411516 0.001719002 2 1 0 -800.6028782100 -0.0000902987 0.002577622 0.000384400 3 2 0 -800.6028746414 0.0000035686 0.001035249 0.000643369 4 3 0 -800.6028828678 -0.0000082264 0.000324009 0.000172816 5 4 0 -800.6028833031 -0.0000004353 0.000080912 0.000048606 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -800.6145118048 -0.0116285018 0.005540707 0.001575876 7 6 0 -800.6145566944 -0.0000448895 0.002499336 0.000438667 8 7 0 -800.6145526068 0.0000040876 0.001117719 0.000741212 9 8 0 -800.6145609356 -0.0000083288 0.000398630 0.000138713 10 9 0 -800.6145613048 -0.0000003693 0.000054837 0.000032904 11 10 0 -800.6145613282 -0.0000000234 0.000024685 0.000010175 12 11 0 -800.6145613299 -0.0000000017 0.000003913 0.000003295 13 12 0 -800.6145613301 -0.0000000002 0.000001245 0.000001008 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 30.9 SECONDS ( 2.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6145613301 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2249537601 TOTAL ELECTRON NUMBER = 80.0002486260 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 32.08 TOTAL CPU TIME= 1200.1 ( 20.0 MIN) TOTAL WALL CLOCK TIME= 2182.0 SECONDS, CPU UTILIZATION IS 55.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 1200.1 ( 20.0 MIN) TOTAL WALL CLOCK TIME= 2182.0 SECONDS, CPU UTILIZATION IS 55.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.43 TOTAL CPU TIME= 1207.6 ( 20.1 MIN) TOTAL WALL CLOCK TIME= 2189.0 SECONDS, CPU UTILIZATION IS 55.17% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.42 TOTAL CPU TIME= 1210.0 ( 20.2 MIN) TOTAL WALL CLOCK TIME= 2192.0 SECONDS, CPU UTILIZATION IS 55.20% NSERCH= 27 ENERGY= -800.6145613 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 0.0000040 0.0001020 0.0001021 2 H 1.0 0.0001552 0.0002093 0.0001253 3 H 1.0 0.0002831 -0.0001046 -0.0003341 4 H 1.0 -0.0002605 -0.0003851 0.0000897 5 C 6.0 -0.0002627 -0.0000506 0.0002332 6 H 1.0 -0.0000189 0.0000474 -0.0000749 7 C 6.0 -0.0001269 0.0001476 0.0000178 8 C 6.0 0.0001865 0.0001964 0.0002261 9 H 1.0 0.0000202 0.0001431 -0.0000257 10 H 1.0 0.0000412 0.0000810 -0.0001586 11 C 6.0 0.0001839 0.0000124 -0.0001739 12 O 8.0 -0.0000467 -0.0001349 -0.0001484 13 H 1.0 0.0000796 -0.0001060 0.0000794 14 H 1.0 0.0000159 -0.0000733 0.0000247 15 S 16.0 -0.0001343 0.0000613 -0.0000053 16 C 6.0 0.0002159 0.0001616 0.0001571 17 H 1.0 -0.0000133 -0.0000094 -0.0000651 18 H 1.0 -0.0000792 -0.0001326 0.0000279 19 H 1.0 -0.0000194 -0.0000966 -0.0000787 20 O 8.0 -0.0002575 -0.0000585 -0.0000094 21 H 1.0 0.0000336 -0.0000104 -0.0000093 MAXIMUM GRADIENT = 0.0003851 RMS GRADIENT = 0.0001412 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000085159 PREDICTED ENERGY CHANGE WAS -0.0000071117 RATIO= 1.197 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.061658 RADIUS OF STEP TAKEN= 0.06166 CURRENT TRUST RADIUS= 0.06351 BEGINNING GEOMETRY SEARCH POINT NSERCH= 28 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.4703830594 -1.6221019654 -0.1780763169 H 1.0 3.0469197505 -1.2230118084 0.5938464477 H 1.0 3.1075124024 -1.8485088804 -0.9512507201 H 1.0 2.0193060385 -2.4909584401 0.1299096375 C 6.0 1.4588178318 -0.5396761336 -0.5487204945 H 1.0 1.3645200650 -0.5261335309 -1.6373760463 C 6.0 0.1025620778 -0.8508193027 0.1180590230 C 6.0 2.1233597259 0.7509382381 -0.0452706968 H 1.0 -0.1607372891 -1.8867265422 -0.1371869332 H 1.0 0.2093224928 -0.7968270993 1.2088830649 C 6.0 -1.0403251688 0.0631027494 -0.3453493232 O 8.0 3.0492211997 0.7164685422 0.7404605847 H 1.0 -0.8611417533 1.0984270827 -0.0412688182 H 1.0 -1.1254092949 0.0378719331 -1.4386151902 S 16.0 -2.5920527847 -0.5540077862 0.4179630805 C 6.0 -3.7740305669 0.6662422717 -0.2556952423 H 1.0 -3.8094079115 0.6225948282 -1.3479534835 H 1.0 -4.7545576638 0.3909783009 0.1399895373 H 1.0 -3.5319579143 1.6792070292 0.0780450751 O 8.0 1.5599982423 1.8362262434 -0.5528016732 H 1.0 1.9978301436 2.6309663902 -0.1822977767 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0428481 * 1.0271283 * 1.0262736 * 1.5271827 * 2 H 1.0428481 * 0.0000000 1.6680058 * 1.6967369 * 2.0723114 * 3 H 1.0271283 * 1.6680058 * 0.0000000 1.6630822 * 2.1431910 * 4 H 1.0262736 * 1.6967369 * 1.6630822 * 0.0000000 2.1406047 * 5 C 1.5271827 * 2.0723114 * 2.1431910 * 2.1406047 * 0.0000000 6 H 2.1339249 * 2.8800107 * 2.2929167 * 2.7226054 * 1.0928158 * 7 C 2.5078176 * 3.0056851 3.3419357 2.5227176 * 1.5429954 * 8 C 2.4019539 * 2.2711038 * 2.9234366 * 3.2482933 1.5364775 * 9 H 2.6447103 * 3.3561869 3.3683255 2.2779433 * 2.1463605 * 10 H 2.7779722 * 2.9345974 * 3.7645341 2.7037576 * 2.1717586 * 11 C 3.8978157 4.3865420 4.6071610 4.0137816 2.5788404 * 12 O 2.5783087 * 1.9450154 * 3.0731733 3.4236071 2.4019305 * 13 H 4.3033768 4.5897053 5.0262028 4.6054283 2.8849787 * 14 H 4.1562236 4.8092679 4.6597836 4.3294905 2.7935111 * 15 S 5.2081038 5.6812422 6.0029595 5.0099284 4.1646411 16 C 6.6509582 7.1285598 7.3595791 6.6090360 5.3779927 17 H 6.7707497 7.3611195 7.3557809 6.7714252 5.4537922 18 H 7.5068919 7.9795990 8.2473180 7.3614462 6.3203223 19 H 6.8550957 7.2090607 7.5885964 6.9433062 5.4976468 20 O 3.5957271 3.5895229 4.0163210 4.4047231 2.3780593 * 21 H 4.2792423 4.0689233 4.6785021 5.1314763 3.2369390 6 H 7 C 8 C 9 H 10 H 1 N 2.1339249 * 2.5078176 * 2.4019539 * 2.6447103 * 2.7779722 * 2 H 2.8800107 * 3.0056851 2.2711038 * 3.3561869 2.9345974 * 3 H 2.2929167 * 3.3419357 2.9234366 * 3.3683255 3.7645341 4 H 2.7226054 * 2.5227176 * 3.2482933 2.2779433 * 2.7037576 * 5 C 1.0928158 * 1.5429954 * 1.5364775 * 2.1463605 * 2.1717586 * 6 H 0.0000000 2.1862093 * 2.1775099 * 2.5353877 * 3.0836581 7 C 2.1862093 * 0.0000000 2.5837815 * 1.0988998 * 1.0973650 * 8 C 2.1775099 * 2.5837815 * 0.0000000 3.4903901 2.7626107 * 9 H 2.5353877 * 1.0988998 * 3.4903901 0.0000000 1.7710814 * 10 H 3.0836581 1.0973650 * 2.7626107 * 1.7710814 * 0.0000000 11 C 2.7928145 * 1.5349893 * 3.2514715 2.1491488 * 2.1718050 * 12 O 3.1680254 3.3950810 1.2148174 * 4.2250116 3.2518469 13 H 3.1843879 2.1802917 * 3.0046653 3.0677205 2.5101318 * 14 H 2.5607335 * 2.1727679 * 3.6061576 2.5156285 * 3.0801751 15 S 4.4586618 2.7274510 * 4.9145279 2.8276538 * 2.9209962 * 16 C 5.4530271 4.1796099 5.9017509 4.4257861 4.4891718 17 H 5.3078124 4.4298590 6.0754577 4.5908002 4.9701475 18 H 6.4376420 5.0133975 6.8898215 5.1349734 5.2147408 19 H 5.6375255 4.4285855 5.7323213 4.9119584 4.6267395 20 O 2.6067714 * 3.1295987 1.3239388 * 4.1223833 3.4439553 21 H 3.5334989 3.9755612 1.8891903 * 5.0070947 4.1090038 11 C 12 O 13 H 14 H 15 S 1 N 3.8978157 2.5783087 * 4.3033768 4.1562236 5.2081038 2 H 4.3865420 1.9450154 * 4.5897053 4.8092679 5.6812422 3 H 4.6071610 3.0731733 5.0262028 4.6597836 6.0029595 4 H 4.0137816 3.4236071 4.6054283 4.3294905 5.0099284 5 C 2.5788404 * 2.4019305 * 2.8849787 * 2.7935111 * 4.1646411 6 H 2.7928145 * 3.1680254 3.1843879 2.5607335 * 4.4586618 7 C 1.5349893 * 3.3950810 2.1802917 * 2.1727679 * 2.7274510 * 8 C 3.2514715 1.2148174 * 3.0046653 3.6061576 4.9145279 9 H 2.1491488 * 4.2250116 3.0677205 2.5156285 * 2.8276538 * 10 H 2.1718050 * 3.2518469 2.5101318 * 3.0801751 2.9209962 * 11 C 0.0000000 4.2813852 1.0938319 * 1.0968620 * 1.8361181 * 12 O 4.2813852 0.0000000 4.0059870 4.7577730 5.7915531 13 H 1.0938319 * 4.0059870 0.0000000 1.7740325 * 2.4366961 * 14 H 1.0968620 * 4.7577730 1.7740325 * 0.0000000 2.4389030 * 15 S 1.8361181 * 5.7915531 2.4366961 * 2.4389030 * 0.0000000 16 C 2.8008856 * 6.8957678 2.9525724 * 2.9680538 * 1.8275386 * 17 H 2.9976767 * 7.1701519 3.2597722 2.7484485 * 2.4463868 * 18 H 3.7601302 7.8336118 3.9613162 3.9733355 2.3762776 * 19 H 2.9998816 * 6.6841288 2.7358363 * 3.2841613 2.4466741 * 20 O 3.1541536 2.2680762 * 2.5822340 * 3.3511427 4.8882646 21 H 3.9813185 2.3711196 * 3.2468887 4.2493643 5.6188432 16 C 17 H 18 H 19 H 20 O 1 N 6.6509582 6.7707497 7.5068919 6.8550957 3.5957271 2 H 7.1285598 7.3611195 7.9795990 7.2090607 3.5895229 3 H 7.3595791 7.3557809 8.2473180 7.5885964 4.0163210 4 H 6.6090360 6.7714252 7.3614462 6.9433062 4.4047231 5 C 5.3779927 5.4537922 6.3203223 5.4976468 2.3780593 * 6 H 5.4530271 5.3078124 6.4376420 5.6375255 2.6067714 * 7 C 4.1796099 4.4298590 5.0133975 4.4285855 3.1295987 8 C 5.9017509 6.0754577 6.8898215 5.7323213 1.3239388 * 9 H 4.4257861 4.5908002 5.1349734 4.9119584 4.1223833 10 H 4.4891718 4.9701475 5.2147408 4.6267395 3.4439553 11 C 2.8008856 * 2.9976767 * 3.7601302 2.9998816 * 3.1541536 12 O 6.8957678 7.1701519 7.8336118 6.6841288 2.2680762 * 13 H 2.9525724 * 3.2597722 3.9613162 2.7358363 * 2.5822340 * 14 H 2.9680538 * 2.7484485 * 3.9733355 3.2841613 3.3511427 15 S 1.8275386 * 2.4463868 * 2.3762776 * 2.4466741 * 4.8882646 16 C 0.0000000 1.0937023 * 1.0925979 * 1.0936541 * 5.4689120 17 H 1.0937023 * 0.0000000 1.7779001 * 1.7963518 * 5.5619862 18 H 1.0925979 * 1.7779001 * 0.0000000 1.7771102 * 6.5147769 19 H 1.0936541 * 1.7963518 * 1.7771102 * 0.0000000 5.1332875 20 O 5.4689120 5.5619862 6.5147769 5.1332875 0.0000000 21 H 6.0975326 6.2543044 7.1215277 5.6171327 0.9800928 * 21 H 1 N 4.2792423 2 H 4.0689233 3 H 4.6785021 4 H 5.1314763 5 C 3.2369390 6 H 3.5334989 7 C 3.9755612 8 C 1.8891903 * 9 H 5.0070947 10 H 4.1090038 11 C 3.9813185 12 O 2.3711196 * 13 H 3.2468887 14 H 4.2493643 15 S 5.6188432 16 C 6.0975326 17 H 6.2543044 18 H 7.1215277 19 H 5.6171327 20 O 0.9800928 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 1210.0 ( 20.2 MIN) TOTAL WALL CLOCK TIME= 2192.0 SECONDS, CPU UTILIZATION IS 55.20% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 44715627 2983 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.66 TOTAL CPU TIME= 1211.7 ( 20.2 MIN) TOTAL WALL CLOCK TIME= 2218.0 SECONDS, CPU UTILIZATION IS 54.63% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.6027052988 -800.6027052988 0.006061313 0.002047060 2 1 0 -800.6029043706 -0.0001990719 0.002728184 0.000402032 3 2 0 -800.6029002711 0.0000040995 0.001177547 0.000761981 4 3 0 -800.6029102679 -0.0000099968 0.000349651 0.000184690 5 4 0 -800.6029107242 -0.0000004563 0.000125271 0.000070367 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -800.6145168203 -0.0116060961 0.005616143 0.001567851 7 6 0 -800.6145617013 -0.0000448811 0.002515336 0.000428718 8 7 0 -800.6145574560 0.0000042453 0.001138341 0.000726261 9 8 0 -800.6145660472 -0.0000085912 0.000406619 0.000136534 10 9 0 -800.6145664226 -0.0000003754 0.000053932 0.000031741 11 10 0 -800.6145664459 -0.0000000232 0.000024766 0.000009621 12 11 0 -800.6145664476 -0.0000000017 0.000003861 0.000003175 13 12 0 -800.6145664477 -0.0000000002 0.000001252 0.000001007 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 30.7 SECONDS ( 2.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6145664477 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2248574768 TOTAL ELECTRON NUMBER = 80.0002477695 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 31.94 TOTAL CPU TIME= 1243.6 ( 20.7 MIN) TOTAL WALL CLOCK TIME= 2258.0 SECONDS, CPU UTILIZATION IS 55.08% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 1243.7 ( 20.7 MIN) TOTAL WALL CLOCK TIME= 2258.0 SECONDS, CPU UTILIZATION IS 55.08% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.42 TOTAL CPU TIME= 1251.1 ( 20.9 MIN) TOTAL WALL CLOCK TIME= 2266.0 SECONDS, CPU UTILIZATION IS 55.21% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.38 TOTAL CPU TIME= 1253.5 ( 20.9 MIN) TOTAL WALL CLOCK TIME= 2268.0 SECONDS, CPU UTILIZATION IS 55.27% NSERCH= 28 ENERGY= -800.6145664 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 -0.0001944 -0.0000351 0.0002591 2 H 1.0 0.0000261 -0.0000330 0.0000513 3 H 1.0 0.0001739 -0.0000767 -0.0002171 4 H 1.0 0.0001325 0.0001407 -0.0000028 5 C 6.0 -0.0002135 0.0000706 -0.0002279 6 H 1.0 -0.0000544 0.0000334 0.0000131 7 C 6.0 0.0000540 0.0000732 -0.0000121 8 C 6.0 -0.0001191 -0.0002543 -0.0000500 9 H 1.0 0.0000081 0.0000644 0.0000806 10 H 1.0 -0.0000680 0.0000023 -0.0000857 11 C 6.0 0.0000793 -0.0001316 -0.0001420 12 O 8.0 0.0004563 -0.0000621 0.0003351 13 H 1.0 0.0000656 0.0000499 -0.0000010 14 H 1.0 0.0000619 0.0000334 0.0000911 15 S 16.0 -0.0000029 0.0000817 0.0000052 16 C 6.0 -0.0001963 -0.0001493 0.0000246 17 H 1.0 0.0000231 -0.0000114 -0.0000256 18 H 1.0 0.0001709 0.0000976 -0.0000233 19 H 1.0 -0.0000635 0.0000196 0.0000439 20 O 8.0 -0.0004476 -0.0000576 -0.0001718 21 H 1.0 0.0001078 0.0001444 0.0000553 MAXIMUM GRADIENT = 0.0004563 RMS GRADIENT = 0.0001393 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000051176 PREDICTED ENERGY CHANGE WAS -0.0000045068 RATIO= 1.136 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.078594 RADIUS OF STEP TAKEN= 0.07859 CURRENT TRUST RADIUS= 0.08720 BEGINNING GEOMETRY SEARCH POINT NSERCH= 29 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.4706313782 -1.6216033043 -0.1775991755 H 1.0 3.0339736357 -1.2292685351 0.6074257557 H 1.0 3.1212516331 -1.8334754417 -0.9444708162 H 1.0 2.0201087624 -2.4976208788 0.1117883718 C 6.0 1.4584807292 -0.5404940967 -0.5493002742 H 1.0 1.3640491203 -0.5287427013 -1.6380519883 C 6.0 0.1028169515 -0.8525503815 0.1182213101 C 6.0 2.1207416921 0.7511766540 -0.0468783547 H 1.0 -0.1613377936 -1.8879283838 -0.1383435935 H 1.0 0.2106130158 -0.8000212361 1.2091058813 C 6.0 -1.0397781089 0.0633542127 -0.3428774604 O 8.0 3.0391030301 0.7182986542 0.7474231515 H 1.0 -0.8585641770 1.0984057620 -0.0388568714 H 1.0 -1.1264536607 0.0385728800 -1.4361198476 S 16.0 -2.5918033802 -0.5524614552 0.4205815446 C 6.0 -3.7733125055 0.6674194378 -0.2542999296 H 1.0 -3.8069696628 0.6240329865 -1.3462392769 H 1.0 -4.7542048711 0.3913964266 0.1403061621 H 1.0 -3.5320422726 1.6800590364 0.0802412533 O 8.0 1.5641813371 1.8351445728 -0.5647534757 H 1.0 1.9986478294 2.6305579114 -0.1920086309 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0428544 * 1.0277590 * 1.0267047 * 1.5268948 * 2 H 1.0428544 * 0.0000000 1.6676530 * 1.6977326 * 2.0723425 * 3 H 1.0277590 * 1.6676530 * 0.0000000 1.6641179 * 2.1430743 * 4 H 1.0267047 * 1.6977326 * 1.6641179 * 0.0000000 2.1407497 * 5 C 1.5268948 * 2.0723425 * 2.1430743 * 2.1407497 * 0.0000000 6 H 2.1334927 * 2.8847105 * 2.2958970 * 2.7145602 * 1.0929024 * 7 C 2.5070894 * 2.9954828 * 3.3470101 2.5263227 * 1.5429804 * 8 C 2.4019982 * 2.2768991 * 2.9132660 * 3.2542261 1.5360438 * 9 H 2.6457006 * 3.3466431 3.3805620 2.2788155 * 2.1466897 * 10 H 2.7759018 * 2.9184992 * 3.7653336 2.7129735 * 2.1717551 * 11 C 3.8973547 4.3782877 4.6123796 4.0159958 2.5784764 * 12 O 2.5795285 * 1.9525992 * 3.0628099 3.4328588 2.4009202 * 13 H 4.3013070 4.5812225 5.0254351 4.6087807 2.8836162 * 14 H 4.1568113 4.8054818 4.6678993 4.3277192 2.7935020 * 15 S 5.2085632 5.6694220 6.0119350 5.0148511 4.1648068 16 C 6.6507401 7.1189284 7.3665342 6.6117495 5.3775218 17 H 6.7688165 7.3518731 7.3621339 6.7694468 5.4512570 18 H 7.5067630 7.9687188 8.2552778 7.3646833 6.3199240 19 H 6.8556216 7.2010190 7.5935024 6.9484089 5.4984087 20 O 3.5945300 3.5951246 4.0034268 4.4089041 2.3780392 * 21 H 4.2783000 4.0754454 4.6641218 5.1372143 3.2365118 6 H 7 C 8 C 9 H 10 H 1 N 2.1334927 * 2.5070894 * 2.4019982 * 2.6457006 * 2.7759018 * 2 H 2.8847105 * 2.9954828 * 2.2768991 * 3.3466431 2.9184992 * 3 H 2.2958970 * 3.3470101 2.9132660 * 3.3805620 3.7653336 4 H 2.7145602 * 2.5263227 * 3.2542261 2.2788155 * 2.7129735 * 5 C 1.0929024 * 1.5429804 * 1.5360438 * 2.1466897 * 2.1717551 * 6 H 0.0000000 2.1863334 * 2.1777536 * 2.5344262 * 3.0838798 7 C 2.1863334 * 0.0000000 2.5828702 * 1.0989135 * 1.0974554 * 8 C 2.1777536 * 2.5828702 * 0.0000000 3.4901473 2.7626623 * 9 H 2.5344262 * 1.0989135 * 3.4901473 0.0000000 1.7713016 * 10 H 3.0838798 1.0974554 * 2.7626623 * 1.7713016 * 0.0000000 11 C 2.7940009 * 1.5352579 * 3.2480149 2.1496500 * 2.1719916 * 12 O 3.1703958 3.3889877 1.2146536 * 4.2213533 3.2432703 13 H 3.1851290 2.1806323 * 2.9994826 * 3.0682591 2.5108915 * 14 H 2.5622700 * 2.1728284 * 3.6030645 2.5153686 * 3.0802933 15 S 4.4595183 2.7280861 * 4.9118298 2.8289631 * 2.9217450 * 16 C 5.4532612 4.1801268 5.8982975 4.4260151 4.4907239 17 H 5.3059855 4.4284732 6.0697830 4.5890733 4.9697776 18 H 6.4375652 5.0138361 6.8868984 5.1349192 5.2164380 19 H 5.6394191 4.4303222 5.7300042 4.9132436 4.6295358 20 O 2.6038406 * 3.1346044 1.3239866 * 4.1255926 3.4529441 21 H 3.5319877 3.9777457 1.8889266 * 5.0085064 4.1144943 11 C 12 O 13 H 14 H 15 S 1 N 3.8973547 2.5795285 * 4.3013070 4.1568113 5.2085632 2 H 4.3782877 1.9525992 * 4.5812225 4.8054818 5.6694220 3 H 4.6123796 3.0628099 5.0254351 4.6678993 6.0119350 4 H 4.0159958 3.4328588 4.6087807 4.3277192 5.0148511 5 C 2.5784764 * 2.4009202 * 2.8836162 * 2.7935020 * 4.1648068 6 H 2.7940009 * 3.1703958 3.1851290 2.5622700 * 4.4595183 7 C 1.5352579 * 3.3889877 2.1806323 * 2.1728284 * 2.7280861 * 8 C 3.2480149 1.2146536 * 2.9994826 * 3.6030645 4.9118298 9 H 2.1496500 * 4.2213533 3.0682591 2.5153686 * 2.8289631 * 10 H 2.1719916 * 3.2432703 2.5108915 * 3.0802933 2.9217450 * 11 C 0.0000000 4.2725846 1.0938915 * 1.0969529 * 1.8359959 * 12 O 4.2725846 0.0000000 3.9943119 4.7520259 5.7817613 13 H 1.0938915 * 3.9943119 0.0000000 1.7740784 * 2.4373273 * 14 H 1.0969529 * 4.7520259 1.7740784 * 0.0000000 2.4380138 * 15 S 1.8359959 * 5.7817613 2.4373273 * 2.4380138 * 0.0000000 16 C 2.8008840 * 6.8858582 2.9543058 * 2.9661436 * 1.8274403 * 17 H 2.9964053 * 7.1596801 3.2599652 2.7451791 * 2.4458994 * 18 H 3.7600591 7.8237526 3.9633292 3.9711689 2.3760055 * 19 H 3.0006907 6.6745835 2.7386110 * 3.2833952 2.4462274 * 20 O 3.1573842 2.2681592 * 2.5863192 * 3.3505919 4.8932358 21 H 3.9806191 2.3710366 * 3.2457058 4.2464642 5.6195303 16 C 17 H 18 H 19 H 20 O 1 N 6.6507401 6.7688165 7.5067630 6.8556216 3.5945300 2 H 7.1189284 7.3518731 7.9687188 7.2010190 3.5951246 3 H 7.3665342 7.3621339 8.2552778 7.5935024 4.0034268 4 H 6.6117495 6.7694468 7.3646833 6.9484089 4.4089041 5 C 5.3775218 5.4512570 6.3199240 5.4984087 2.3780392 * 6 H 5.4532612 5.3059855 6.4375652 5.6394191 2.6038406 * 7 C 4.1801268 4.4284732 5.0138361 4.4303222 3.1346044 8 C 5.8982975 6.0697830 6.8868984 5.7300042 1.3239866 * 9 H 4.4260151 4.5890733 5.1349192 4.9132436 4.1255926 10 H 4.4907239 4.9697776 5.2164380 4.6295358 3.4529441 11 C 2.8008840 * 2.9964053 * 3.7600591 3.0006907 3.1573842 12 O 6.8858582 7.1596801 7.8237526 6.6745835 2.2681592 * 13 H 2.9543058 * 3.2599652 3.9633292 2.7386110 * 2.5863192 * 14 H 2.9661436 * 2.7451791 * 3.9711689 3.2833952 3.3505919 15 S 1.8274403 * 2.4458994 * 2.3760055 * 2.4462274 * 4.8932358 16 C 0.0000000 1.0933191 * 1.0927271 * 1.0934204 * 5.4725500 17 H 1.0933191 * 0.0000000 1.7779740 * 1.7960019 * 5.5611846 18 H 1.0927271 * 1.7779740 * 0.0000000 1.7770595 * 6.5194725 19 H 1.0934204 * 1.7960019 * 1.7770595 * 0.0000000 5.1392183 20 O 5.4725500 5.5611846 6.5194725 5.1392183 0.0000000 21 H 6.0969926 6.2500868 7.1221694 5.6183717 0.9799909 * 21 H 1 N 4.2783000 2 H 4.0754454 3 H 4.6641218 4 H 5.1372143 5 C 3.2365118 6 H 3.5319877 7 C 3.9777457 8 C 1.8889266 * 9 H 5.0085064 10 H 4.1144943 11 C 3.9806191 12 O 2.3710366 * 13 H 3.2457058 14 H 4.2464642 15 S 5.6195303 16 C 6.0969926 17 H 6.2500868 18 H 7.1221694 19 H 5.6183717 20 O 0.9799909 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 1253.5 ( 20.9 MIN) TOTAL WALL CLOCK TIME= 2268.0 SECONDS, CPU UTILIZATION IS 55.27% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 44750391 2987 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.75 TOTAL CPU TIME= 1255.2 ( 20.9 MIN) TOTAL WALL CLOCK TIME= 2302.0 SECONDS, CPU UTILIZATION IS 54.53% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.6027233166 -800.6027233166 0.006052398 0.002100074 2 1 0 -800.6029807995 -0.0002574830 0.002768622 0.000390863 3 2 0 -800.6029785463 0.0000022532 0.001236891 0.000645239 4 3 0 -800.6029865214 -0.0000079751 0.000341450 0.000183932 5 4 0 -800.6029869480 -0.0000004266 0.000122913 0.000068297 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -800.6145196996 -0.0115327516 0.005665550 0.001555693 7 6 0 -800.6145645034 -0.0000448038 0.002497349 0.000426695 8 7 0 -800.6145601565 0.0000043469 0.001140202 0.000721498 9 8 0 -800.6145688567 -0.0000087002 0.000409218 0.000141894 10 9 0 -800.6145692273 -0.0000003706 0.000053733 0.000030682 11 10 0 -800.6145692504 -0.0000000231 0.000025006 0.000009542 12 11 0 -800.6145692521 -0.0000000017 0.000003922 0.000003111 13 12 0 -800.6145692523 -0.0000000002 0.000001255 0.000001006 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 30.8 SECONDS ( 2.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6145692523 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2246696477 TOTAL ELECTRON NUMBER = 80.0002444864 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 32.00 TOTAL CPU TIME= 1287.2 ( 21.5 MIN) TOTAL WALL CLOCK TIME= 2338.0 SECONDS, CPU UTILIZATION IS 55.06% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 1287.3 ( 21.5 MIN) TOTAL WALL CLOCK TIME= 2338.0 SECONDS, CPU UTILIZATION IS 55.06% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.42 TOTAL CPU TIME= 1294.7 ( 21.6 MIN) TOTAL WALL CLOCK TIME= 2345.0 SECONDS, CPU UTILIZATION IS 55.21% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.42 TOTAL CPU TIME= 1297.1 ( 21.6 MIN) TOTAL WALL CLOCK TIME= 2348.0 SECONDS, CPU UTILIZATION IS 55.24% NSERCH= 29 ENERGY= -800.6145693 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 -0.0004652 0.0001151 0.0002059 2 H 1.0 0.0001368 0.0001044 0.0002729 3 H 1.0 0.0004704 -0.0001470 -0.0005631 4 H 1.0 -0.0000519 -0.0001563 0.0000768 5 C 6.0 -0.0000405 0.0001801 0.0001050 6 H 1.0 -0.0000469 0.0000249 -0.0000463 7 C 6.0 0.0001367 -0.0000540 -0.0000624 8 C 6.0 -0.0001193 -0.0001554 -0.0000822 9 H 1.0 0.0000114 0.0000433 0.0000706 10 H 1.0 -0.0000663 0.0000157 -0.0000321 11 C 6.0 0.0000202 -0.0000166 0.0000391 12 O 8.0 0.0002920 -0.0001032 0.0001983 13 H 1.0 0.0001050 0.0000742 -0.0000435 14 H 1.0 -0.0000033 -0.0000140 0.0000404 15 S 16.0 -0.0000524 0.0001432 -0.0001060 16 C 6.0 -0.0001325 -0.0000146 -0.0002322 17 H 1.0 0.0000691 -0.0000090 0.0002193 18 H 1.0 0.0001075 0.0000568 0.0000380 19 H 1.0 -0.0000791 -0.0001328 0.0000224 20 O 8.0 -0.0003401 -0.0000005 -0.0001921 21 H 1.0 0.0000484 0.0000457 0.0000711 MAXIMUM GRADIENT = 0.0005631 RMS GRADIENT = 0.0001605 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000028046 PREDICTED ENERGY CHANGE WAS -0.0000028113 RATIO= 0.998 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.038842 RADIUS OF STEP TAKEN= 0.03884 CURRENT TRUST RADIUS= 0.15719 BEGINNING GEOMETRY SEARCH POINT NSERCH= 30 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.4706781153 -1.6212637237 -0.1762267342 H 1.0 3.0275597453 -1.2317884125 0.6126188131 H 1.0 3.1246410557 -1.8290816607 -0.9385278559 H 1.0 2.0207574702 -2.4992245330 0.1054257874 C 6.0 1.4585672377 -0.5408549407 -0.5495470914 H 1.0 1.3646606746 -0.5309207694 -1.6385044014 C 6.0 0.1029675702 -0.8540339034 0.1173620703 C 6.0 2.1192540338 0.7519630910 -0.0485336496 H 1.0 -0.1619408066 -1.8883555906 -0.1426685739 H 1.0 0.2116100851 -0.8044579134 1.2086620342 C 6.0 -1.0390493385 0.0644488965 -0.3403480585 O 8.0 3.0334282900 0.7206467290 0.7498939651 H 1.0 -0.8570518633 1.0988707545 -0.0347625444 H 1.0 -1.1261098915 0.0416990569 -1.4339441549 S 16.0 -2.5914425154 -0.5529333781 0.4205928806 C 6.0 -3.7725488307 0.6676576502 -0.2534782982 H 1.0 -3.8075440310 0.6247206450 -1.3454952305 H 1.0 -4.7535875393 0.3906066235 0.1403634250 H 1.0 -3.5316959489 1.6801143853 0.0815882346 O 8.0 1.5673827502 1.8354830923 -0.5719490964 H 1.0 1.9995964195 2.6309560210 -0.1972277855 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0411942 * 1.0256504 * 1.0259493 * 1.5267677 * 2 H 1.0411942 * 0.0000000 1.6650045 * 1.6962576 * 2.0711726 * 3 H 1.0256504 * 1.6650045 * 0.0000000 1.6605691 * 2.1416433 * 4 H 1.0259493 * 1.6962576 * 1.6605691 * 0.0000000 2.1401539 * 5 C 1.5267677 * 2.0711726 * 2.1416433 * 2.1401539 * 0.0000000 6 H 2.1331616 * 2.8851351 * 2.2962404 * 2.7103460 * 1.0930440 * 7 C 2.5061702 * 2.9901868 * 3.3460622 2.5267989 * 1.5428867 * 8 C 2.4025008 * 2.2797833 * 2.9094131 * 3.2563209 1.5358711 * 9 H 2.6463459 * 3.3428212 3.3820890 2.2801060 * 2.1464749 * 10 H 2.7728103 * 2.9098885 * 3.7611205 2.7133703 * 2.1715635 * 11 C 3.8970180 4.3732924 4.6129811 4.0166595 2.5784192 * 12 O 2.5804906 * 1.9572639 * 3.0594449 3.4363371 2.4000252 * 13 H 4.3003407 4.5761646 5.0242985 4.6095259 2.8837121 * 14 H 4.1574250 4.8024121 4.6705611 4.3276699 2.7932209 * 15 S 5.2079352 5.6631179 6.0124350 5.0159514 4.1646004 16 C 6.6500385 7.1133323 7.3671045 6.6121368 5.3770563 17 H 6.7696165 7.3484339 7.3649140 6.7700298 5.4519747 18 H 7.5058554 7.9625024 8.2557561 7.3650591 6.3193721 19 H 6.8552214 7.1961800 7.5935444 6.9496173 5.4985237 20 O 3.5946679 3.5977038 3.9985583 4.4106774 2.3789336 * 21 H 4.2782861 4.0784010 4.6590973 5.1391438 3.2368544 6 H 7 C 8 C 9 H 10 H 1 N 2.1331616 * 2.5061702 * 2.4025008 * 2.6463459 * 2.7728103 * 2 H 2.8851351 * 2.9901868 * 2.2797833 * 3.3428212 2.9098885 * 3 H 2.2962404 * 3.3460622 2.9094131 * 3.3820890 3.7611205 4 H 2.7103460 * 2.5267989 * 3.2563209 2.2801060 * 2.7133703 * 5 C 1.0930440 * 1.5428867 * 1.5358711 * 2.1464749 * 2.1715635 * 6 H 0.0000000 2.1861699 * 2.1778910 * 2.5319293 * 3.0839431 7 C 2.1861699 * 0.0000000 2.5830522 * 1.0989148 * 1.0978145 * 8 C 2.1778910 * 2.5830522 * 0.0000000 3.4905578 2.7644335 * 9 H 2.5319293 * 1.0989148 * 3.4905578 0.0000000 1.7721368 * 10 H 3.0839431 1.0978145 * 2.7644335 * 1.7721368 * 0.0000000 11 C 2.7959787 * 1.5353540 * 3.2454139 2.1498470 * 2.1722293 * 12 O 3.1710650 3.3863425 1.2141589 * 4.2206569 3.2402269 13 H 3.1881366 2.1814252 * 2.9964865 * 3.0689321 2.5121312 * 14 H 2.5639182 * 2.1724456 * 3.5994756 2.5143837 * 3.0803967 15 S 4.4599460 2.7280865 * 4.9105495 2.8289741 * 2.9225710 * 16 C 5.4539719 4.1800353 5.8959690 4.4251523 4.4920486 17 H 5.3078303 4.4293078 6.0683800 4.5883294 4.9719081 18 H 6.4378991 5.0135603 6.8849264 5.1339065 5.2175309 19 H 5.6410729 4.4310232 5.7281439 4.9131984 4.6320336 20 O 2.6035560 * 3.1389749 1.3238358 * 4.1281735 3.4609224 21 H 3.5324052 3.9801159 1.8886615 * 5.0099299 4.1201323 11 C 12 O 13 H 14 H 15 S 1 N 3.8970180 2.5804906 * 4.3003407 4.1574250 5.2079352 2 H 4.3732924 1.9572639 * 4.5761646 4.8024121 5.6631179 3 H 4.6129811 3.0594449 5.0242985 4.6705611 6.0124350 4 H 4.0166595 3.4363371 4.6095259 4.3276699 5.0159514 5 C 2.5784192 * 2.4000252 * 2.8837121 * 2.7932209 * 4.1646004 6 H 2.7959787 * 3.1710650 3.1881366 2.5639182 * 4.4599460 7 C 1.5353540 * 3.3863425 2.1814252 * 2.1724456 * 2.7280865 * 8 C 3.2454139 1.2141589 * 2.9964865 * 3.5994756 4.9105495 9 H 2.1498470 * 4.2206569 3.0689321 2.5143837 * 2.8289741 * 10 H 2.1722293 * 3.2402269 2.5121312 * 3.0803967 2.9225710 * 11 C 0.0000000 4.2666494 1.0938620 * 1.0972919 * 1.8357877 * 12 O 4.2666494 0.0000000 3.9868001 4.7467754 5.7766441 13 H 1.0938620 * 3.9868001 0.0000000 1.7741796 * 2.4380148 * 14 H 1.0972919 * 4.7467754 1.7741796 * 0.0000000 2.4372310 * 15 S 1.8357877 * 5.7766441 2.4380148 * 2.4372310 * 0.0000000 16 C 2.8006118 * 6.8797448 2.9553179 * 2.9646185 * 1.8273551 * 17 H 2.9981308 * 7.1553309 3.2631645 2.7455102 * 2.4463931 * 18 H 3.7596883 7.8178046 3.9642524 3.9697324 2.3756404 * 19 H 3.0002820 6.6684381 2.7395442 * 3.2814764 2.4465288 * 20 O 3.1596977 2.2670286 * 2.5901835 * 3.3489699 4.8974994 21 H 3.9800515 2.3696265 * 3.2456309 4.2430837 5.6210757 16 C 17 H 18 H 19 H 20 O 1 N 6.6500385 6.7696165 7.5058554 6.8552214 3.5946679 2 H 7.1133323 7.3484339 7.9625024 7.1961800 3.5977038 3 H 7.3671045 7.3649140 8.2557561 7.5935444 3.9985583 4 H 6.6121368 6.7700298 7.3650591 6.9496173 4.4106774 5 C 5.3770563 5.4519747 6.3193721 5.4985237 2.3789336 * 6 H 5.4539719 5.3078303 6.4378991 5.6410729 2.6035560 * 7 C 4.1800353 4.4293078 5.0135603 4.4310232 3.1389749 8 C 5.8959690 6.0683800 6.8849264 5.7281439 1.3238358 * 9 H 4.4251523 4.5883294 5.1339065 4.9131984 4.1281735 10 H 4.4920486 4.9719081 5.2175309 4.6320336 3.4609224 11 C 2.8006118 * 2.9981308 * 3.7596883 3.0002820 3.1596977 12 O 6.8797448 7.1553309 7.8178046 6.6684381 2.2670286 * 13 H 2.9553179 * 3.2631645 3.9642524 2.7395442 * 2.5901835 * 14 H 2.9646185 * 2.7455102 * 3.9697324 3.2814764 3.3489699 15 S 1.8273551 * 2.4463931 * 2.3756404 * 2.4465288 * 4.8974994 16 C 0.0000000 1.0934209 * 1.0928429 * 1.0933199 * 5.4754095 17 H 1.0934209 * 0.0000000 1.7769591 * 1.7962504 * 5.5636460 18 H 1.0928429 * 1.7769591 * 0.0000000 1.7774431 * 6.5230148 19 H 1.0933199 * 1.7962504 * 1.7774431 * 0.0000000 5.1431366 20 O 5.4754095 5.5636460 6.5230148 5.1431366 0.0000000 21 H 6.0971604 6.2503103 7.1231051 5.6193446 0.9797969 * 21 H 1 N 4.2782861 2 H 4.0784010 3 H 4.6590973 4 H 5.1391438 5 C 3.2368544 6 H 3.5324052 7 C 3.9801159 8 C 1.8886615 * 9 H 5.0099299 10 H 4.1201323 11 C 3.9800515 12 O 2.3696265 * 13 H 3.2456309 14 H 4.2430837 15 S 5.6210757 16 C 6.0971604 17 H 6.2503103 18 H 7.1231051 19 H 5.6193446 20 O 0.9797969 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 1297.2 ( 21.6 MIN) TOTAL WALL CLOCK TIME= 2348.0 SECONDS, CPU UTILIZATION IS 55.24% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 44762738 2987 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.66 TOTAL CPU TIME= 1298.8 ( 21.6 MIN) TOTAL WALL CLOCK TIME= 2381.0 SECONDS, CPU UTILIZATION IS 54.55% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.6029033078 -800.6029033078 0.005590512 0.001655107 2 1 0 -800.6030026959 -0.0000993881 0.002507929 0.000459826 3 2 0 -800.6029994791 0.0000032168 0.001038297 0.000600559 4 3 0 -800.6030088522 -0.0000093731 0.000328172 0.000191253 5 4 0 -800.6030093074 -0.0000004552 0.000111192 0.000064505 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -800.6145181995 -0.0115088921 0.005667811 0.001550850 7 6 0 -800.6145629471 -0.0000447476 0.002497469 0.000426643 8 7 0 -800.6145586305 0.0000043166 0.001132771 0.000716084 9 8 0 -800.6145673344 -0.0000087039 0.000406076 0.000149321 10 9 0 -800.6145677082 -0.0000003738 0.000054151 0.000030605 11 10 0 -800.6145677313 -0.0000000231 0.000025117 0.000009589 12 11 0 -800.6145677330 -0.0000000017 0.000003979 0.000003081 13 12 0 -800.6145677332 -0.0000000002 0.000001252 0.000000995 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 30.7 SECONDS ( 2.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6145677332 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2263389152 TOTAL ELECTRON NUMBER = 80.0002428075 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 31.87 TOTAL CPU TIME= 1330.7 ( 22.2 MIN) TOTAL WALL CLOCK TIME= 2416.0 SECONDS, CPU UTILIZATION IS 55.08% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 1330.7 ( 22.2 MIN) TOTAL WALL CLOCK TIME= 2416.0 SECONDS, CPU UTILIZATION IS 55.08% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.47 TOTAL CPU TIME= 1338.2 ( 22.3 MIN) TOTAL WALL CLOCK TIME= 2424.0 SECONDS, CPU UTILIZATION IS 55.21% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.42 TOTAL CPU TIME= 1340.6 ( 22.3 MIN) TOTAL WALL CLOCK TIME= 2426.0 SECONDS, CPU UTILIZATION IS 55.26% NSERCH= 30 ENERGY= -800.6145677 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 0.0007909 -0.0002491 -0.0000840 2 H 1.0 -0.0004757 -0.0001979 -0.0005258 3 H 1.0 -0.0007072 -0.0000187 0.0007520 4 H 1.0 0.0003335 0.0002875 -0.0002814 5 C 6.0 0.0002005 0.0001689 0.0005398 6 H 1.0 -0.0000540 -0.0000023 -0.0001224 7 C 6.0 0.0001108 -0.0002650 -0.0003314 8 C 6.0 0.0000564 -0.0001555 0.0000981 9 H 1.0 0.0000297 0.0000218 -0.0000019 10 H 1.0 -0.0000161 0.0000835 0.0001732 11 C 6.0 -0.0000009 0.0002076 0.0005100 12 O 8.0 -0.0003316 0.0000704 -0.0003763 13 H 1.0 0.0000936 0.0000824 -0.0001389 14 H 1.0 -0.0000380 -0.0000958 -0.0001524 15 S 16.0 -0.0000404 0.0000607 -0.0001739 16 C 6.0 0.0001449 0.0001804 -0.0001065 17 H 1.0 -0.0000892 -0.0000420 0.0001832 18 H 1.0 0.0000384 -0.0000343 -0.0000527 19 H 1.0 -0.0000899 -0.0001666 -0.0000087 20 O 8.0 0.0001271 0.0001205 0.0000541 21 H 1.0 -0.0000829 -0.0000564 0.0000458 MAXIMUM GRADIENT = 0.0007909 RMS GRADIENT = 0.0002545 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0000015191 PREDICTED ENERGY CHANGE WAS -0.0000036597 RATIO= -0.415 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.027609 RADIUS OF STEP TAKEN= 0.02761 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 31 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.4703374664 -1.6208622294 -0.1767820486 H 1.0 3.0242398455 -1.2337392069 0.6165494534 H 1.0 3.1288755391 -1.8236811672 -0.9380234223 H 1.0 2.0199480846 -2.5007636216 0.0998834996 C 6.0 1.4580707971 -0.5407405543 -0.5504358435 H 1.0 1.3643470483 -0.5299950303 -1.6390993498 C 6.0 0.1028306148 -0.8538734970 0.1174552647 C 6.0 2.1187829509 0.7515944696 -0.0477775655 H 1.0 -0.1617266645 -1.8881915596 -0.1428070610 H 1.0 0.2120200635 -0.8044353617 1.2084145688 C 6.0 -1.0394625494 0.0638642196 -0.3408605512 O 8.0 3.0301005128 0.7198922863 0.7545066101 H 1.0 -0.8570604437 1.0979544463 -0.0345240296 H 1.0 -1.1271734334 0.0410595067 -1.4340817681 S 16.0 -2.5910286667 -0.5519775779 0.4235889724 C 6.0 -3.7721740231 0.6674383020 -0.2528439103 H 1.0 -3.8076752886 0.6216061066 -1.3451105264 H 1.0 -4.7529863261 0.3924284735 0.1429224697 H 1.0 -3.5303872329 1.6811827672 0.0784087612 O 8.0 1.5692013519 1.8349080919 -0.5743624080 H 1.0 2.0010530361 2.6305832557 -0.1997273800 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0421358 * 1.0267893 * 1.0264604 * 1.5267494 * 2 H 1.0421358 * 0.0000000 1.6660363 * 1.6973204 * 2.0724351 * 3 H 1.0267893 * 1.6660363 * 0.0000000 1.6629527 * 2.1419032 * 4 H 1.0264604 * 1.6973204 * 1.6629527 * 0.0000000 2.1401663 * 5 C 1.5267494 * 2.0724351 * 2.1419032 * 2.1401663 * 0.0000000 6 H 2.1334427 * 2.8876377 * 2.2975404 * 2.7088379 * 1.0927433 * 7 C 2.5059800 * 2.9879801 * 3.3483593 2.5274286 * 1.5429863 * 8 C 2.4018292 * 2.2809499 * 2.9060057 * 3.2572082 1.5360129 * 9 H 2.6458233 * 3.3399570 3.3859406 2.2790015 * 2.1460497 * 10 H 2.7722410 * 2.9057161 * 3.7621940 2.7156904 * 2.1715737 * 11 C 3.8966551 4.3719659 4.6145935 4.0164119 2.5782051 * 12 O 2.5806520 * 1.9585052 * 3.0568252 3.4382501 2.4006973 * 13 H 4.2992765 4.5744053 5.0239378 4.6093400 2.8829358 * 14 H 4.1575078 4.8025444 4.6730380 4.3264637 2.7933509 * 15 S 5.2077238 5.6597944 6.0156897 5.0163392 4.1646197 16 C 6.6491394 7.1106654 7.3688284 6.6113991 5.3762178 17 H 6.7680943 7.3461201 7.3661990 6.7674511 5.4507467 18 H 7.5054618 7.9595220 8.2585309 7.3651241 6.3189224 19 H 6.8540003 7.1937126 7.5936148 6.9494862 5.4970085 20 O 3.5933918 3.5988893 3.9937587 4.4108763 2.3783669 * 21 H 4.2773290 4.0799764 4.6537658 5.1401211 3.2365291 6 H 7 C 8 C 9 H 10 H 1 N 2.1334427 * 2.5059800 * 2.4018292 * 2.6458233 * 2.7722410 * 2 H 2.8876377 * 2.9879801 * 2.2809499 * 3.3399570 2.9057161 * 3 H 2.2975404 * 3.3483593 2.9060057 * 3.3859406 3.7621940 4 H 2.7088379 * 2.5274286 * 3.2572082 2.2790015 * 2.7156904 * 5 C 1.0927433 * 1.5429863 * 1.5360129 * 2.1460497 * 2.1715737 * 6 H 0.0000000 2.1867339 * 2.1780611 * 2.5322894 * 3.0840737 7 C 2.1867339 * 0.0000000 2.5824200 * 1.0988817 * 1.0975239 * 8 C 2.1780611 * 2.5824200 * 0.0000000 3.4897314 2.7631490 * 9 H 2.5322894 * 1.0988817 * 3.4897314 0.0000000 1.7720085 * 10 H 3.0840737 1.0975239 * 2.7631490 * 1.7720085 * 0.0000000 11 C 2.7957814 * 1.5352946 * 3.2455177 2.1494574 * 2.1726496 * 12 O 3.1727437 3.3840039 1.2145636 * 4.2184160 3.2359210 13 H 3.1874022 2.1803947 * 2.9959614 * 3.0679443 2.5113575 * 14 H 2.5643342 * 2.1728051 * 3.6004072 2.5142569 * 3.0807609 15 S 4.4609599 2.7279547 * 4.9095633 2.8298022 * 2.9217749 * 16 C 5.4533842 4.1793746 5.8951258 4.4247805 4.4917136 17 H 5.3068286 4.4281142 6.0681856 4.5866719 4.9711201 18 H 6.4380303 5.0132699 6.8837911 5.1344459 5.2171875 19 H 5.6389330 4.4303845 5.7265331 4.9129669 4.6325828 20 O 2.6016143 * 3.1398091 1.3239713 * 4.1284165 3.4621335 21 H 3.5307848 3.9806145 1.8887954 * 5.0100082 4.1210260 11 C 12 O 13 H 14 H 15 S 1 N 3.8966551 2.5806520 * 4.2992765 4.1575078 5.2077238 2 H 4.3719659 1.9585052 * 4.5744053 4.8025444 5.6597944 3 H 4.6145935 3.0568252 5.0239378 4.6730380 6.0156897 4 H 4.0164119 3.4382501 4.6093400 4.3264637 5.0163392 5 C 2.5782051 * 2.4006973 * 2.8829358 * 2.7933509 * 4.1646197 6 H 2.7957814 * 3.1727437 3.1874022 2.5643342 * 4.4609599 7 C 1.5352946 * 3.3840039 2.1803947 * 2.1728051 * 2.7279547 * 8 C 3.2455177 1.2145636 * 2.9959614 * 3.6004072 4.9095633 9 H 2.1494574 * 4.2184160 3.0679443 2.5142569 * 2.8298022 * 10 H 2.1726496 * 3.2359210 2.5113575 * 3.0807609 2.9217749 * 11 C 0.0000000 4.2651548 1.0938259 * 1.0969712 * 1.8360288 * 12 O 4.2651548 0.0000000 3.9844097 4.7469632 5.7727162 13 H 1.0938259 * 3.9844097 0.0000000 1.7744717 * 2.4369631 * 14 H 1.0969712 * 4.7469632 1.7744717 * 0.0000000 2.4383408 * 15 S 1.8360288 * 5.7727162 2.4369631 * 2.4383408 * 0.0000000 16 C 2.7999572 * 6.8766595 2.9548088 * 2.9637310 * 1.8274684 * 17 H 2.9970979 * 7.1535467 3.2635368 2.7440919 * 2.4465947 * 18 H 3.7592897 7.8139432 3.9632679 3.9694989 2.3758656 * 19 H 2.9993686 * 6.6649221 2.7385371 * 3.2791872 2.4471512 * 20 O 3.1616842 2.2679020 * 2.5925417 * 3.3507383 4.8990452 21 H 3.9815450 2.3707048 * 3.2473152 4.2444157 5.6217818 16 C 17 H 18 H 19 H 20 O 1 N 6.6491394 6.7680943 7.5054618 6.8540003 3.5933918 2 H 7.1106654 7.3461201 7.9595220 7.1937126 3.5988893 3 H 7.3688284 7.3661990 8.2585309 7.5936148 3.9937587 4 H 6.6113991 6.7674511 7.3651241 6.9494862 4.4108763 5 C 5.3762178 5.4507467 6.3189224 5.4970085 2.3783669 * 6 H 5.4533842 5.3068286 6.4380303 5.6389330 2.6016143 * 7 C 4.1793746 4.4281142 5.0132699 4.4303845 3.1398091 8 C 5.8951258 6.0681856 6.8837911 5.7265331 1.3239713 * 9 H 4.4247805 4.5866719 5.1344459 4.9129669 4.1284165 10 H 4.4917136 4.9711201 5.2171875 4.6325828 3.4621335 11 C 2.7999572 * 2.9970979 * 3.7592897 2.9993686 * 3.1616842 12 O 6.8766595 7.1535467 7.8139432 6.6649221 2.2679020 * 13 H 2.9548088 * 3.2635368 3.9632679 2.7385371 * 2.5925417 * 14 H 2.9637310 * 2.7440919 * 3.9694989 3.2791872 3.3507383 15 S 1.8274684 * 2.4465947 * 2.3758656 * 2.4471512 * 4.8990452 16 C 0.0000000 1.0938040 * 1.0928194 * 1.0935571 * 5.4769198 17 H 1.0938040 * 0.0000000 1.7777451 * 1.7961065 * 5.5656946 18 H 1.0928194 * 1.7777451 * 0.0000000 1.7775821 * 6.5242089 19 H 1.0935571 * 1.7961065 * 1.7775821 * 0.0000000 5.1434954 20 O 5.4769198 5.5656946 6.5242089 5.1434954 0.0000000 21 H 6.0981071 6.2521370 7.1234678 5.6192128 0.9797685 * 21 H 1 N 4.2773290 2 H 4.0799764 3 H 4.6537658 4 H 5.1401211 5 C 3.2365291 6 H 3.5307848 7 C 3.9806145 8 C 1.8887954 * 9 H 5.0100082 10 H 4.1210260 11 C 3.9815450 12 O 2.3707048 * 13 H 3.2473152 14 H 4.2444157 15 S 5.6217818 16 C 6.0981071 17 H 6.2521370 18 H 7.1234678 19 H 5.6192128 20 O 0.9797685 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 1340.6 ( 22.3 MIN) TOTAL WALL CLOCK TIME= 2426.0 SECONDS, CPU UTILIZATION IS 55.26% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 44775569 2988 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.70 TOTAL CPU TIME= 1342.3 ( 22.4 MIN) TOTAL WALL CLOCK TIME= 2456.0 SECONDS, CPU UTILIZATION IS 54.66% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.6029505674 -800.6029505674 0.005666118 0.001638076 2 1 0 -800.6030231215 -0.0000725541 0.002534433 0.000415489 3 2 0 -800.6030181449 0.0000049766 0.001213202 0.000744536 4 3 0 -800.6030280698 -0.0000099249 0.000380033 0.000170111 5 4 0 -800.6030285368 -0.0000004670 0.000062198 0.000038248 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -800.6145224848 -0.0114939480 0.005684334 0.001542298 7 6 0 -800.6145672942 -0.0000448094 0.002494119 0.000415892 8 7 0 -800.6145630141 0.0000042801 0.001118948 0.000700715 9 8 0 -800.6145716290 -0.0000086149 0.000403828 0.000152568 10 9 0 -800.6145719989 -0.0000003699 0.000054775 0.000030737 11 10 0 -800.6145720223 -0.0000000234 0.000025671 0.000009552 12 11 0 -800.6145720241 -0.0000000017 0.000003935 0.000003033 13 12 0 -800.6145720242 -0.0000000002 0.000001239 0.000001014 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 30.8 SECONDS ( 2.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6145720242 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2251636538 TOTAL ELECTRON NUMBER = 80.0002455370 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 31.99 TOTAL CPU TIME= 1374.3 ( 22.9 MIN) TOTAL WALL CLOCK TIME= 2494.0 SECONDS, CPU UTILIZATION IS 55.11% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 1374.4 ( 22.9 MIN) TOTAL WALL CLOCK TIME= 2494.0 SECONDS, CPU UTILIZATION IS 55.11% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.38 TOTAL CPU TIME= 1381.8 ( 23.0 MIN) TOTAL WALL CLOCK TIME= 2501.0 SECONDS, CPU UTILIZATION IS 55.25% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.41 TOTAL CPU TIME= 1384.2 ( 23.1 MIN) TOTAL WALL CLOCK TIME= 2504.0 SECONDS, CPU UTILIZATION IS 55.28% NSERCH= 31 ENERGY= -800.6145720 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 0.0001031 -0.0000267 -0.0000057 2 H 1.0 -0.0000098 -0.0000303 0.0000365 3 H 1.0 -0.0000780 -0.0000033 0.0000399 4 H 1.0 0.0000271 0.0000144 -0.0000439 5 C 6.0 -0.0000963 0.0000531 -0.0000524 6 H 1.0 -0.0000323 0.0000513 0.0000375 7 C 6.0 0.0000651 -0.0000809 0.0001750 8 C 6.0 -0.0001443 -0.0001767 -0.0001462 9 H 1.0 0.0000502 0.0000863 -0.0000537 10 H 1.0 0.0000004 0.0000210 0.0000236 11 C 6.0 -0.0000464 0.0001138 -0.0001409 12 O 8.0 0.0002029 -0.0000104 0.0001577 13 H 1.0 0.0001029 -0.0000123 0.0000186 14 H 1.0 0.0000189 -0.0000424 -0.0000014 15 S 16.0 -0.0000502 -0.0000173 0.0000234 16 C 6.0 0.0000727 0.0000174 0.0000999 17 H 1.0 -0.0000274 0.0000112 -0.0000713 18 H 1.0 0.0000615 -0.0000214 0.0000024 19 H 1.0 -0.0000810 -0.0000052 -0.0000490 20 O 8.0 -0.0000764 0.0001601 -0.0000592 21 H 1.0 -0.0000626 -0.0001018 0.0000094 MAXIMUM GRADIENT = 0.0002029 RMS GRADIENT = 0.0000771 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000042910 PREDICTED ENERGY CHANGE WAS -0.0000045221 RATIO= 0.949 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.025002 RADIUS OF STEP TAKEN= 0.02500 CURRENT TRUST RADIUS= 0.05522 BEGINNING GEOMETRY SEARCH POINT NSERCH= 32 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.4709786463 -1.6205245093 -0.1754240109 H 1.0 3.0272759796 -1.2308639902 0.6151425645 H 1.0 3.1279925275 -1.8265286496 -0.9375143845 H 1.0 2.0205281656 -2.4988649565 0.1056606079 C 6.0 1.4584758392 -0.5410551682 -0.5502874619 H 1.0 1.3659148322 -0.5306984600 -1.6390627472 C 6.0 0.1024734154 -0.8546550688 0.1157155383 C 6.0 2.1184759028 0.7516594778 -0.0479239867 H 1.0 -0.1615420074 -1.8894088750 -0.1438578571 H 1.0 0.2106998633 -0.8055522443 1.2067656518 C 6.0 -1.0399496292 0.0627163605 -0.3423339842 O 8.0 3.0311311654 0.7207297636 0.7526405005 H 1.0 -0.8584050690 1.0967617744 -0.0352003262 H 1.0 -1.1269759745 0.0413563502 -1.4355477559 S 16.0 -2.5919931356 -0.5539412124 0.4204997259 C 6.0 -3.7721942644 0.6683896399 -0.2519254738 H 1.0 -3.8065835160 0.6262050151 -1.3441319120 H 1.0 -4.7535689801 0.3933948008 0.1422344959 H 1.0 -3.5288029101 1.6802637564 0.0831160824 O 8.0 1.5669730923 1.8343662668 -0.5733252792 H 1.0 1.9992287392 2.6305020484 -0.1999462521 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0422560 * 1.0270768 * 1.0263509 * 1.5267412 * 2 H 1.0422560 * 0.0000000 1.6660444 * 1.6973330 * 2.0724858 * 3 H 1.0270768 * 1.6660444 * 0.0000000 1.6633483 * 2.1423521 * 4 H 1.0263509 * 1.6973330 * 1.6633483 * 0.0000000 2.1399042 * 5 C 1.5267412 * 2.0724858 * 2.1423521 * 2.1399042 * 0.0000000 6 H 2.1333366 * 2.8864848 * 2.2970119 * 2.7103980 * 1.0927518 * 7 C 2.5062193 * 2.9908913 * 3.3477750 2.5263534 * 1.5429347 * 8 C 2.4016185 * 2.2794679 * 2.9081865 * 3.2556245 1.5359298 * 9 H 2.6464051 * 3.3433999 3.3845062 2.2792820 * 2.1465555 * 10 H 2.7719106 * 2.9092970 * 3.7617717 2.7120507 * 2.1712069 * 11 C 3.8971497 4.3740640 4.6146753 4.0160830 2.5787428 * 12 O 2.5800283 * 1.9564352 * 3.0585178 3.4359411 2.4006181 * 13 H 4.2997795 4.5759485 5.0250536 4.6083218 2.8836949 * 14 H 4.1587303 4.8043402 4.6735199 4.3283750 2.7941815 * 15 S 5.2083019 5.6632407 6.0151407 5.0156958 4.1652002 16 C 6.6499766 7.1127890 7.3693437 6.6117322 5.3769588 17 H 6.7691549 7.3477274 7.3667893 6.7692829 5.4510123 18 H 7.5067214 7.9626256 8.2591119 7.3657923 6.3199908 19 H 6.8526947 7.1930444 7.5929049 6.9469922 5.4962175 20 O 3.5933023 3.5973013 3.9964443 4.4094928 2.3780095 * 21 H 4.2771926 4.0781612 4.6565263 5.1385071 3.2363448 6 H 7 C 8 C 9 H 10 H 1 N 2.1333366 * 2.5062193 * 2.4016185 * 2.6464051 * 2.7719106 * 2 H 2.8864848 * 2.9908913 * 2.2794679 * 3.3433999 2.9092970 * 3 H 2.2970119 * 3.3477750 2.9081865 * 3.3845062 3.7617717 4 H 2.7103980 * 2.5263534 * 3.2556245 2.2792820 * 2.7120507 * 5 C 1.0927518 * 1.5429347 * 1.5359298 * 2.1465555 * 2.1712069 * 6 H 0.0000000 2.1864306 * 2.1777311 * 2.5327566 * 3.0836351 7 C 2.1864306 * 0.0000000 2.5828841 * 1.0989986 * 1.0975037 * 8 C 2.1777311 * 2.5828841 * 0.0000000 3.4904050 2.7638314 * 9 H 2.5327566 * 1.0989986 * 3.4904050 0.0000000 1.7712970 * 10 H 3.0836351 1.0975037 * 2.7638314 * 1.7712970 * 0.0000000 11 C 2.7967536 * 1.5350929 * 3.2460702 2.1498339 * 2.1720323 * 12 O 3.1716340 3.3859337 1.2144133 * 4.2201534 3.2389194 13 H 3.1888243 2.1803878 * 2.9968446 * 3.0683285 2.5108292 * 14 H 2.5657688 * 2.1727402 * 3.6004150 2.5156271 * 3.0803329 15 S 4.4617680 2.7282728 * 4.9104514 2.8300293 * 2.9217478 * 16 C 5.4554676 4.1794587 5.8947897 4.4261520 4.4904042 17 H 5.3084978 4.4277339 6.0664836 4.5886053 4.9694641 18 H 6.4401126 5.0139285 6.8840043 5.1361224 5.2167677 19 H 5.6402585 4.4286616 5.7246166 4.9124867 4.6287958 20 O 2.6018747 * 3.1385303 1.3238036 * 4.1277970 3.4608338 21 H 3.5306276 3.9804074 1.8887509 * 5.0101568 4.1211822 11 C 12 O 13 H 14 H 15 S 1 N 3.8971497 2.5800283 * 4.2997795 4.1587303 5.2083019 2 H 4.3740640 1.9564352 * 4.5759485 4.8043402 5.6632407 3 H 4.6146753 3.0585178 5.0250536 4.6735199 6.0151407 4 H 4.0160830 3.4359411 4.6083218 4.3283750 5.0156958 5 C 2.5787428 * 2.4006181 * 2.8836949 * 2.7941815 * 4.1652002 6 H 2.7967536 * 3.1716340 3.1888243 2.5657688 * 4.4617680 7 C 1.5350929 * 3.3859337 2.1803878 * 2.1727402 * 2.7282728 * 8 C 3.2460702 1.2144133 * 2.9968446 * 3.6004150 4.9104514 9 H 2.1498339 * 4.2201534 3.0683285 2.5156271 * 2.8300293 * 10 H 2.1720323 * 3.2389194 2.5108292 * 3.0803329 2.9217478 * 11 C 0.0000000 4.2668079 1.0938644 * 1.0968802 * 1.8360340 * 12 O 4.2668079 0.0000000 3.9862997 4.7475858 5.7753468 13 H 1.0938644 * 3.9862997 0.0000000 1.7739740 * 2.4367623 * 14 H 1.0968802 * 4.7475858 1.7739740 * 0.0000000 2.4383533 * 15 S 1.8360340 * 5.7753468 2.4367623 * 2.4383533 * 0.0000000 16 C 2.8000312 * 6.8772908 2.9530730 * 2.9650147 * 1.8273268 * 17 H 2.9958941 * 7.1526031 3.2598285 2.7442123 * 2.4457922 * 18 H 3.7596707 7.8154526 3.9621345 3.9705799 2.3764022 * 19 H 2.9986427 * 6.6634603 2.7359638 * 3.2804161 2.4460401 * 20 O 3.1604029 2.2676266 * 2.5915436 * 3.3489810 4.8978261 21 H 3.9812564 2.3705430 * 3.2473946 4.2430581 5.6218280 16 C 17 H 18 H 19 H 20 O 1 N 6.6499766 6.7691549 7.5067214 6.8526947 3.5933023 2 H 7.1127890 7.3477274 7.9626256 7.1930444 3.5973013 3 H 7.3693437 7.3667893 8.2591119 7.5929049 3.9964443 4 H 6.6117322 6.7692829 7.3657923 6.9469922 4.4094928 5 C 5.3769588 5.4510123 6.3199908 5.4962175 2.3780095 * 6 H 5.4554676 5.3084978 6.4401126 5.6402585 2.6018747 * 7 C 4.1794587 4.4277339 5.0139285 4.4286616 3.1385303 8 C 5.8947897 6.0664836 6.8840043 5.7246166 1.3238036 * 9 H 4.4261520 4.5886053 5.1361224 4.9124867 4.1277970 10 H 4.4904042 4.9694641 5.2167677 4.6287958 3.4608338 11 C 2.8000312 * 2.9958941 * 3.7596707 2.9986427 * 3.1604029 12 O 6.8772908 7.1526031 7.8154526 6.6634603 2.2676266 * 13 H 2.9530730 * 3.2598285 3.9621345 2.7359638 * 2.5915436 * 14 H 2.9650147 * 2.7442123 * 3.9705799 3.2804161 3.3489810 15 S 1.8273268 * 2.4457922 * 2.3764022 * 2.4460401 * 4.8978261 16 C 0.0000000 1.0935616 * 1.0927399 * 1.0933350 * 5.4744413 17 H 1.0935616 * 0.0000000 1.7777140 * 1.7958950 * 5.5613764 18 H 1.0927399 * 1.7777140 * 0.0000000 1.7775204 * 6.5220914 19 H 1.0933350 * 1.7958950 * 1.7775204 * 0.0000000 5.1401942 20 O 5.4744413 5.5613764 6.5220914 5.1401942 0.0000000 21 H 6.0960570 6.2477054 7.1219389 5.6162453 0.9798413 * 21 H 1 N 4.2771926 2 H 4.0781612 3 H 4.6565263 4 H 5.1385071 5 C 3.2363448 6 H 3.5306276 7 C 3.9804074 8 C 1.8887509 * 9 H 5.0101568 10 H 4.1211822 11 C 3.9812564 12 O 2.3705430 * 13 H 3.2473946 14 H 4.2430581 15 S 5.6218280 16 C 6.0960570 17 H 6.2477054 18 H 7.1219389 19 H 5.6162453 20 O 0.9798413 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 1384.2 ( 23.1 MIN) TOTAL WALL CLOCK TIME= 2504.0 SECONDS, CPU UTILIZATION IS 55.28% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 44772356 2987 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.66 TOTAL CPU TIME= 1385.8 ( 23.1 MIN) TOTAL WALL CLOCK TIME= 2529.0 SECONDS, CPU UTILIZATION IS 54.80% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.6029757047 -800.6029757047 0.005706972 0.001566886 2 1 0 -800.6030350316 -0.0000593269 0.002477121 0.000470216 3 2 0 -800.6030291601 0.0000058715 0.001260982 0.000807449 4 3 0 -800.6030398798 -0.0000107197 0.000439580 0.000148703 5 4 0 -800.6030402601 -0.0000003803 0.000053543 0.000029837 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -800.6145232311 -0.0114829710 0.005686725 0.001551299 7 6 0 -800.6145680596 -0.0000448285 0.002485647 0.000418062 8 7 0 -800.6145637761 0.0000042835 0.001122017 0.000703070 9 8 0 -800.6145723702 -0.0000085940 0.000403851 0.000150241 10 9 0 -800.6145727381 -0.0000003679 0.000054376 0.000030757 11 10 0 -800.6145727613 -0.0000000232 0.000025167 0.000009611 12 11 0 -800.6145727630 -0.0000000017 0.000003968 0.000003061 13 12 0 -800.6145727632 -0.0000000002 0.000001244 0.000001000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 30.7 SECONDS ( 2.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6145727632 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2255440523 TOTAL ELECTRON NUMBER = 80.0002440960 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 31.94 TOTAL CPU TIME= 1417.8 ( 23.6 MIN) TOTAL WALL CLOCK TIME= 2570.0 SECONDS, CPU UTILIZATION IS 55.17% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 1417.8 ( 23.6 MIN) TOTAL WALL CLOCK TIME= 2570.0 SECONDS, CPU UTILIZATION IS 55.17% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.46 TOTAL CPU TIME= 1425.3 ( 23.8 MIN) TOTAL WALL CLOCK TIME= 2577.0 SECONDS, CPU UTILIZATION IS 55.31% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.42 TOTAL CPU TIME= 1427.7 ( 23.8 MIN) TOTAL WALL CLOCK TIME= 2580.0 SECONDS, CPU UTILIZATION IS 55.34% NSERCH= 32 ENERGY= -800.6145728 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 -0.0001197 -0.0000432 0.0001410 2 H 1.0 0.0000593 -0.0000241 0.0000064 3 H 1.0 0.0001404 -0.0000180 -0.0000955 4 H 1.0 0.0000186 0.0001129 -0.0000456 5 C 6.0 -0.0000649 0.0001177 0.0000826 6 H 1.0 -0.0000467 0.0000334 0.0000496 7 C 6.0 0.0000581 0.0000633 -0.0001369 8 C 6.0 0.0000216 -0.0001410 -0.0000131 9 H 1.0 0.0000192 -0.0000064 0.0000650 10 H 1.0 -0.0000129 -0.0000162 -0.0000242 11 C 6.0 0.0000107 -0.0000531 -0.0000401 12 O 8.0 -0.0000068 -0.0000115 -0.0000334 13 H 1.0 0.0000671 0.0000246 -0.0000207 14 H 1.0 0.0000306 0.0000064 0.0000749 15 S 16.0 -0.0000808 0.0001689 -0.0000772 16 C 6.0 -0.0000753 0.0000464 0.0000578 17 H 1.0 0.0000386 -0.0000198 0.0000833 18 H 1.0 0.0000717 0.0000263 -0.0000322 19 H 1.0 -0.0000367 -0.0001743 -0.0000424 20 O 8.0 -0.0000748 -0.0000413 -0.0000207 21 H 1.0 -0.0000172 -0.0000511 0.0000212 MAXIMUM GRADIENT = 0.0001743 RMS GRADIENT = 0.0000688 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000007390 PREDICTED ENERGY CHANGE WAS -0.0000009741 RATIO= 0.759 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.011921 RADIUS OF STEP TAKEN= 0.01192 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 33 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.4709452559 -1.6204013519 -0.1746612506 H 1.0 3.0259320839 -1.2306672892 0.6167120272 H 1.0 3.1289698264 -1.8257710323 -0.9358512482 H 1.0 2.0205421946 -2.4990187920 0.1055026664 C 6.0 1.4586148484 -0.5411615813 -0.5505962072 H 1.0 1.3668683156 -0.5312861911 -1.6394467244 C 6.0 0.1023953660 -0.8550813804 0.1150170310 C 6.0 2.1180508754 0.7518759253 -0.0481866699 H 1.0 -0.1615934289 -1.8895238632 -0.1457746000 H 1.0 0.2105193077 -0.8067353876 1.2061026713 C 6.0 -1.0399902565 0.0626118928 -0.3424632108 O 8.0 3.0294296229 0.7212696764 0.7538663002 H 1.0 -0.8587888744 1.0964345596 -0.0343926045 H 1.0 -1.1270768687 0.0421763022 -1.4357406624 S 16.0 -2.5920518086 -0.5550480084 0.4196573151 C 6.0 -3.7718836613 0.6684565435 -0.2513291783 H 1.0 -3.8068623818 0.6274041393 -1.3435755536 H 1.0 -4.7532726025 0.3935609580 0.1431306050 H 1.0 -3.5279830454 1.6800652908 0.0844974167 O 8.0 1.5677088375 1.8343937936 -0.5752968273 H 1.0 1.9996590762 2.6306979156 -0.2018775601 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0421970 * 1.0269290 * 1.0263154 * 1.5267280 * 2 H 1.0421970 * 0.0000000 1.6658985 * 1.6973095 * 2.0723199 * 3 H 1.0269290 * 1.6658985 * 0.0000000 1.6632175 * 2.1421318 * 4 H 1.0263154 * 1.6973095 * 1.6632175 * 0.0000000 2.1399610 * 5 C 1.5267280 * 2.0723199 * 2.1421318 * 2.1399610 * 0.0000000 6 H 2.1332497 * 2.8864994 * 2.2968978 * 2.7100018 * 1.0927536 * 7 C 2.5059243 * 2.9899548 * 3.3476433 2.5262439 * 1.5430223 * 8 C 2.4017139 * 2.2796526 * 2.9076054 * 3.2559860 1.5359744 * 9 H 2.6464167 * 3.3430221 3.3846849 2.2795482 * 2.1464008 * 10 H 2.7709361 * 2.9075159 * 3.7608182 2.7113329 * 2.1712353 * 11 C 3.8970963 4.3731353 4.6150111 4.0161529 2.5789318 * 12 O 2.5802115 * 1.9567528 * 3.0581808 3.4363479 2.4005862 * 13 H 4.2997677 4.5749751 5.0253490 4.6084057 2.8841892 * 14 H 4.1593568 4.8041832 4.6747246 4.3290425 2.7945600 * 15 S 5.2078913 5.6618932 6.0151666 5.0153503 4.1652713 16 C 6.6496362 7.1112914 7.3696350 6.6115374 5.3768812 17 H 6.7697754 7.3472605 7.3681800 6.7700068 5.4515697 18 H 7.5064212 7.9610566 8.2595025 7.3656636 6.3200086 19 H 6.8518161 7.1909262 7.5925635 6.9463168 5.4957576 20 O 3.5933208 3.5974852 3.9955403 4.4098765 2.3781873 * 21 H 4.2772300 4.0784147 4.6555532 5.1389602 3.2365145 6 H 7 C 8 C 9 H 10 H 1 N 2.1332497 * 2.5059243 * 2.4017139 * 2.6464167 * 2.7709361 * 2 H 2.8864994 * 2.9899548 * 2.2796526 * 3.3430221 2.9075159 * 3 H 2.2968978 * 3.3476433 2.9076054 * 3.3846849 3.7608182 4 H 2.7100018 * 2.5262439 * 3.2559860 2.2795482 * 2.7113329 * 5 C 1.0927536 * 1.5430223 * 1.5359744 * 2.1464008 * 2.1712353 * 6 H 0.0000000 2.1867506 * 2.1778174 * 2.5322048 * 3.0838558 7 C 2.1867506 * 0.0000000 2.5829856 * 1.0989875 * 1.0974953 * 8 C 2.1778174 * 2.5829856 * 0.0000000 3.4904576 2.7642698 * 9 H 2.5322048 * 1.0989875 * 3.4904576 0.0000000 1.7715730 * 10 H 3.0838558 1.0974953 * 2.7642698 * 1.7715730 * 0.0000000 11 C 2.7978294 * 1.5350876 * 3.2457522 2.1496747 * 2.1720026 * 12 O 3.1719006 3.3853420 1.2144286 * 4.2199792 3.2381434 13 H 3.1904895 2.1805075 * 2.9967459 * 3.0682952 2.5108374 * 14 H 2.5671225 * 2.1729065 * 3.5999769 2.5154793 * 3.0804465 15 S 4.4624570 2.7281626 * 4.9103967 2.8297821 * 2.9216858 * 16 C 5.4564663 4.1791644 5.8940270 4.4259012 4.4899702 17 H 5.3101405 4.4280415 6.0661456 4.5888604 4.9696047 18 H 6.4411993 5.0137221 6.8833188 5.1360939 5.2163063 19 H 5.6410663 4.4280410 5.7233591 4.9119824 4.6280207 20 O 2.6017674 * 3.1395786 1.3238453 * 4.1282609 3.4627895 21 H 3.5306052 3.9812924 1.8888117 * 5.0106452 4.1230301 11 C 12 O 13 H 14 H 15 S 1 N 3.8970963 2.5802115 * 4.2997677 4.1593568 5.2078913 2 H 4.3731353 1.9567528 * 4.5749751 4.8041832 5.6618932 3 H 4.6150111 3.0581808 5.0253490 4.6747246 6.0151666 4 H 4.0161529 3.4363479 4.6084057 4.3290425 5.0153503 5 C 2.5789318 * 2.4005862 * 2.8841892 * 2.7945600 * 4.1652713 6 H 2.7978294 * 3.1719006 3.1904895 2.5671225 * 4.4624570 7 C 1.5350876 * 3.3853420 2.1805075 * 2.1729065 * 2.7281626 * 8 C 3.2457522 1.2144286 * 2.9967459 * 3.5999769 4.9103967 9 H 2.1496747 * 4.2199792 3.0682952 2.5154793 * 2.8297821 * 10 H 2.1720026 * 3.2381434 2.5108374 * 3.0804465 2.9216858 * 11 C 0.0000000 4.2656707 1.0938605 * 1.0969308 * 1.8360900 * 12 O 4.2656707 0.0000000 3.9850149 4.7467981 5.7742303 13 H 1.0938605 * 3.9850149 0.0000000 1.7740393 * 2.4367512 * 14 H 1.0969308 * 4.7467981 1.7740393 * 0.0000000 2.4383048 * 15 S 1.8360900 * 5.7742303 2.4367512 * 2.4383048 * 0.0000000 16 C 2.7997490 * 6.8753960 2.9523462 * 2.9648036 * 1.8273449 * 17 H 2.9961304 * 7.1514307 3.2596145 2.7444920 * 2.4460065 * 18 H 3.7594939 7.8135040 3.9613822 3.9705920 2.3763841 * 19 H 2.9980926 * 6.6608561 2.7348413 * 3.2799626 2.4462279 * 20 O 3.1612525 2.2676745 * 2.5932706 * 3.3487725 4.8992831 21 H 3.9817456 2.3706096 * 3.2484981 4.2425629 5.6230856 16 C 17 H 18 H 19 H 20 O 1 N 6.6496362 6.7697754 7.5064212 6.8518161 3.5933208 2 H 7.1112914 7.3472605 7.9610566 7.1909262 3.5974852 3 H 7.3696350 7.3681800 8.2595025 7.5925635 3.9955403 4 H 6.6115374 6.7700068 7.3656636 6.9463168 4.4098765 5 C 5.3768812 5.4515697 6.3200086 5.4957576 2.3781873 * 6 H 5.4564663 5.3101405 6.4411993 5.6410663 2.6017674 * 7 C 4.1791644 4.4280415 5.0137221 4.4280410 3.1395786 8 C 5.8940270 6.0661456 6.8833188 5.7233591 1.3238453 * 9 H 4.4259012 4.5888604 5.1360939 4.9119824 4.1282609 10 H 4.4899702 4.9696047 5.2163063 4.6280207 3.4627895 11 C 2.7997490 * 2.9961304 * 3.7594939 2.9980926 * 3.1612525 12 O 6.8753960 7.1514307 7.8135040 6.6608561 2.2676745 * 13 H 2.9523462 * 3.2596145 3.9613822 2.7348413 * 2.5932706 * 14 H 2.9648036 * 2.7444920 * 3.9705920 3.2799626 3.3487725 15 S 1.8273449 * 2.4460065 * 2.3763841 * 2.4462279 * 4.8992831 16 C 0.0000000 1.0935771 * 1.0928359 * 1.0934438 * 5.4749989 17 H 1.0935771 * 0.0000000 1.7778274 * 1.7959013 * 5.5617526 18 H 1.0928359 * 1.7778274 * 0.0000000 1.7776011 * 6.5228018 19 H 1.0934438 * 1.7959013 * 1.7776011 * 0.0000000 5.1405468 20 O 5.4749989 5.5617526 6.5228018 5.1405468 0.0000000 21 H 6.0961908 6.2475877 7.1222116 5.6160965 0.9798588 * 21 H 1 N 4.2772300 2 H 4.0784147 3 H 4.6555532 4 H 5.1389602 5 C 3.2365145 6 H 3.5306052 7 C 3.9812924 8 C 1.8888117 * 9 H 5.0106452 10 H 4.1230301 11 C 3.9817456 12 O 2.3706096 * 13 H 3.2484981 14 H 4.2425629 15 S 5.6230856 16 C 6.0961908 17 H 6.2475877 18 H 7.1222116 19 H 5.6160965 20 O 0.9798588 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 1427.7 ( 23.8 MIN) TOTAL WALL CLOCK TIME= 2580.0 SECONDS, CPU UTILIZATION IS 55.34% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 44774688 2988 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.97 TOTAL CPU TIME= 1429.7 ( 23.8 MIN) TOTAL WALL CLOCK TIME= 2610.0 SECONDS, CPU UTILIZATION IS 54.78% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.6029956238 -800.6029956238 0.005652842 0.001586040 2 1 0 -800.6030448339 -0.0000492101 0.002471342 0.000427586 3 2 0 -800.6030402113 0.0000046226 0.001142658 0.000722597 4 3 0 -800.6030494604 -0.0000092491 0.000395442 0.000156151 5 4 0 -800.6030498521 -0.0000003917 0.000058301 0.000032745 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -800.6145239806 -0.0114741285 0.005690087 0.001552664 7 6 0 -800.6145688244 -0.0000448438 0.002487358 0.000414986 8 7 0 -800.6145645215 0.0000043029 0.001124245 0.000701031 9 8 0 -800.6145731693 -0.0000086478 0.000403660 0.000151835 10 9 0 -800.6145735399 -0.0000003706 0.000054446 0.000030629 11 10 0 -800.6145735631 -0.0000000232 0.000025199 0.000009542 12 11 0 -800.6145735648 -0.0000000017 0.000003958 0.000003039 13 12 0 -800.6145735650 -0.0000000002 0.000001242 0.000000998 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 30.9 SECONDS ( 2.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6145735650 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2254480248 TOTAL ELECTRON NUMBER = 80.0002430893 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 32.13 TOTAL CPU TIME= 1461.8 ( 24.4 MIN) TOTAL WALL CLOCK TIME= 2648.0 SECONDS, CPU UTILIZATION IS 55.20% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 1461.9 ( 24.4 MIN) TOTAL WALL CLOCK TIME= 2648.0 SECONDS, CPU UTILIZATION IS 55.21% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.40 TOTAL CPU TIME= 1469.3 ( 24.5 MIN) TOTAL WALL CLOCK TIME= 2656.0 SECONDS, CPU UTILIZATION IS 55.32% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.40 TOTAL CPU TIME= 1471.7 ( 24.5 MIN) TOTAL WALL CLOCK TIME= 2658.0 SECONDS, CPU UTILIZATION IS 55.37% NSERCH= 33 ENERGY= -800.6145736 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 -0.0000795 -0.0001188 0.0000954 2 H 1.0 0.0000331 -0.0000185 -0.0000252 3 H 1.0 0.0000554 0.0000127 -0.0000135 4 H 1.0 0.0000404 0.0001304 -0.0000562 5 C 6.0 -0.0000288 0.0001128 0.0000496 6 H 1.0 -0.0000172 0.0000257 0.0000410 7 C 6.0 0.0000324 0.0000167 -0.0000267 8 C 6.0 0.0000054 -0.0001433 -0.0000229 9 H 1.0 0.0000200 0.0000075 0.0000206 10 H 1.0 -0.0000110 0.0000019 -0.0000236 11 C 6.0 0.0000351 -0.0000225 -0.0000255 12 O 8.0 0.0000089 -0.0000131 -0.0000123 13 H 1.0 0.0000543 0.0000205 -0.0000235 14 H 1.0 0.0000072 0.0000050 0.0000381 15 S 16.0 -0.0000868 0.0001099 -0.0000428 16 C 6.0 0.0000013 0.0000041 -0.0000002 17 H 1.0 0.0000282 0.0000013 0.0000724 18 H 1.0 0.0000239 0.0000061 0.0000023 19 H 1.0 -0.0000353 -0.0001041 -0.0000340 20 O 8.0 -0.0000777 -0.0000006 -0.0000335 21 H 1.0 -0.0000093 -0.0000336 0.0000206 MAXIMUM GRADIENT = 0.0001433 RMS GRADIENT = 0.0000502 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000008018 PREDICTED ENERGY CHANGE WAS -0.0000004850 RATIO= 1.653 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.048081 RADIUS OF STEP TAKEN= 0.04808 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 34 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.4714447792 -1.6194677251 -0.1716240765 H 1.0 3.0209979216 -1.2294218532 0.6234181561 H 1.0 3.1338764809 -1.8224262572 -0.9293378542 H 1.0 2.0213521217 -2.4995825168 0.1048141684 C 6.0 1.4590711744 -0.5418432006 -0.5518113481 H 1.0 1.3702225331 -0.5339280503 -1.6409614346 C 6.0 0.1020098733 -0.8573173953 0.1116799244 C 6.0 2.1159198063 0.7527410586 -0.0492585663 H 1.0 -0.1618176903 -1.8909623717 -0.1526672581 H 1.0 0.2096501897 -0.8123404070 1.2030300301 C 6.0 -1.0403085996 0.0616701898 -0.3430951211 O 8.0 3.0227984667 0.7240084129 0.7579619449 H 1.0 -0.8600478991 1.0943436056 -0.0308093175 H 1.0 -1.1272451262 0.0450493802 -1.4365499473 S 16.0 -2.5926195858 -0.5591828697 0.4161338204 C 6.0 -3.7704726723 0.6696267594 -0.2487393919 H 1.0 -3.8074403298 0.6324317831 -1.3412597642 H 1.0 -4.7521214191 0.3960345078 0.1460668019 H 1.0 -3.5236996116 1.6796502845 0.0903598800 O 8.0 1.5690772140 1.8339324541 -0.5826164196 H 1.0 1.9994850552 2.6312363307 -0.2094404913 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0422267 * 1.0267123 * 1.0264519 * 1.5266687 * 2 H 1.0422267 * 0.0000000 1.6659673 * 1.6975129 * 2.0720869 * 3 H 1.0267123 * 1.6659673 * 0.0000000 1.6630458 * 2.1418198 * 4 H 1.0264519 * 1.6975129 * 1.6630458 * 0.0000000 2.1401075 * 5 C 1.5266687 * 2.0720869 * 2.1418198 * 2.1401075 * 0.0000000 6 H 2.1330821 * 2.8872454 * 2.2971963 * 2.7084128 * 1.0927967 * 7 C 2.5050661 * 2.9867757 * 3.3477408 2.5260555 * 1.5431656 * 8 C 2.4018214 * 2.2804890 * 2.9055571 * 3.2573440 1.5362154 * 9 H 2.6472892 * 3.3421938 3.3866672 2.2809966 * 2.1463269 * 10 H 2.7671001 * 2.9006177 * 3.7574414 2.7083441 * 2.1711034 * 11 C 3.8971834 4.3698143 4.6170684 4.0167654 2.5796686 * 12 O 2.5806979 * 1.9580590 * 3.0567382 3.4381732 2.4006519 * 13 H 4.2992376 4.5706035 5.0265626 4.6083798 2.8856305 * 14 H 4.1618774 4.8037138 4.6799452 4.3318148 2.7957534 * 15 S 5.2071500 5.6572863 6.0165468 5.0150579 4.1657432 16 C 6.6488671 7.1057102 7.3718098 6.6116656 5.3765826 17 H 6.7722594 7.3453405 7.3741363 6.7731429 5.4532829 18 H 7.5062031 7.9555865 8.2623862 7.3665625 6.3202501 19 H 6.8479611 7.1819160 7.5912873 6.9436154 5.4932160 20 O 3.5929312 3.5981569 3.9922139 4.4109484 2.3785206 * 21 H 4.2769921 4.0794391 4.6519035 5.1404802 3.2369274 6 H 7 C 8 C 9 H 10 H 1 N 2.1330821 * 2.5050661 * 2.4018214 * 2.6472892 * 2.7671001 * 2 H 2.8872454 * 2.9867757 * 2.2804890 * 3.3421938 2.9006177 * 3 H 2.2971963 * 3.3477408 2.9055571 * 3.3866672 3.7574414 4 H 2.7084128 * 2.5260555 * 3.2573440 2.2809966 * 2.7083441 * 5 C 1.0927967 * 1.5431656 * 1.5362154 * 2.1463269 * 2.1711034 * 6 H 0.0000000 2.1873947 * 2.1783250 * 2.5305551 * 3.0842712 7 C 2.1873947 * 0.0000000 2.5834130 * 1.0990479 * 1.0975675 * 8 C 2.1783250 * 2.5834130 * 0.0000000 3.4911244 2.7661472 * 9 H 2.5305551 * 1.0990479 * 3.4911244 0.0000000 1.7718151 * 10 H 3.0842712 1.0975675 * 2.7661472 * 1.7718151 * 0.0000000 11 C 2.8017592 * 1.5350081 * 3.2443330 2.1496007 * 2.1718182 * 12 O 3.1730498 3.3836781 1.2144379 * 4.2200827 3.2360866 13 H 3.1965551 2.1805593 * 2.9955661 * 3.0682938 2.5103899 * 14 H 2.5718366 * 2.1730967 * 3.5977109 2.5156602 * 3.0805501 15 S 4.4650192 2.7281137 * 4.9099977 2.8294821 * 2.9216451 * 16 C 5.4601807 4.1782271 5.8903580 4.4258601 4.4883448 17 H 5.3158639 4.4287907 6.0638220 4.5902979 4.9696875 18 H 6.4452615 5.0134483 6.8800714 5.1371670 5.2150282 19 H 5.6433923 4.4252038 5.7169888 4.9102533 4.6244949 20 O 2.6012306 * 3.1427949 1.3238135 * 4.1298541 3.4697745 21 H 3.5303667 3.9841608 1.8889044 * 5.0124579 4.1299882 11 C 12 O 13 H 14 H 15 S 1 N 3.8971834 2.5806979 * 4.2992376 4.1618774 5.2071500 2 H 4.3698143 1.9580590 * 4.5706035 4.8037138 5.6572863 3 H 4.6170684 3.0567382 5.0265626 4.6799452 6.0165468 4 H 4.0167654 3.4381732 4.6083798 4.3318148 5.0150579 5 C 2.5796686 * 2.4006519 * 2.8856305 * 2.7957534 * 4.1657432 6 H 2.8017592 * 3.1730498 3.1965551 2.5718366 * 4.4650192 7 C 1.5350081 * 3.3836781 2.1805593 * 2.1730967 * 2.7281137 * 8 C 3.2443330 1.2144379 * 2.9955661 * 3.5977109 4.9099977 9 H 2.1496007 * 4.2200827 3.0682938 2.5156602 * 2.8294821 * 10 H 2.1718182 * 3.2360866 2.5103899 * 3.0805501 2.9216451 * 11 C 0.0000000 4.2614384 1.0938148 * 1.0970313 * 1.8361799 * 12 O 4.2614384 0.0000000 3.9794226 4.7433880 5.7702986 13 H 1.0938148 * 3.9794226 0.0000000 1.7744068 * 2.4363318 * 14 H 1.0970313 * 4.7433880 1.7744068 * 0.0000000 2.4382076 * 15 S 1.8361799 * 5.7702986 2.4363318 * 2.4382076 * 0.0000000 16 C 2.7986265 * 6.8676734 2.9493135 * 2.9643958 * 1.8273936 * 17 H 2.9965179 * 7.1461374 3.2584912 2.7454589 * 2.4462557 * 18 H 3.7588074 7.8058543 3.9581760 3.9708430 2.3767256 * 19 H 2.9954922 * 6.6494798 2.7298913 * 3.2781653 2.4465103 * 20 O 3.1634124 2.2676832 * 2.5984864 * 3.3465593 4.9034909 21 H 3.9825719 2.3707712 * 3.2512885 4.2391747 5.6265036 16 C 17 H 18 H 19 H 20 O 1 N 6.6488671 6.7722594 7.5062031 6.8479611 3.5929312 2 H 7.1057102 7.3453405 7.9555865 7.1819160 3.5981569 3 H 7.3718098 7.3741363 8.2623862 7.5912873 3.9922139 4 H 6.6116656 6.7731429 7.3665625 6.9436154 4.4109484 5 C 5.3765826 5.4532829 6.3202501 5.4932160 2.3785206 * 6 H 5.4601807 5.3158639 6.4452615 5.6433923 2.6012306 * 7 C 4.1782271 4.4287907 5.0134483 4.4252038 3.1427949 8 C 5.8903580 6.0638220 6.8800714 5.7169888 1.3238135 * 9 H 4.4258601 4.5902979 5.1371670 4.9102533 4.1298541 10 H 4.4883448 4.9696875 5.2150282 4.6244949 3.4697745 11 C 2.7986265 * 2.9965179 * 3.7588074 2.9954922 * 3.1634124 12 O 6.8676734 7.1461374 7.8058543 6.6494798 2.2676832 * 13 H 2.9493135 * 3.2584912 3.9581760 2.7298913 * 2.5984864 * 14 H 2.9643958 * 2.7454589 * 3.9708430 3.2781653 3.3465593 15 S 1.8273936 * 2.4462557 * 2.3767256 * 2.4465103 * 4.9034909 16 C 0.0000000 1.0937782 * 1.0928673 * 1.0936328 * 5.4752054 17 H 1.0937782 * 0.0000000 1.7777644 * 1.7963046 * 5.5611226 18 H 1.0928673 * 1.7777644 * 0.0000000 1.7775806 * 6.5235023 19 H 1.0936328 * 1.7963046 * 1.7775806 * 0.0000000 5.1393653 20 O 5.4752054 5.5611226 6.5235023 5.1393653 0.0000000 21 H 6.0944129 6.2447271 7.1208639 5.6125721 0.9799003 * 21 H 1 N 4.2769921 2 H 4.0794391 3 H 4.6519035 4 H 5.1404802 5 C 3.2369274 6 H 3.5303667 7 C 3.9841608 8 C 1.8889044 * 9 H 5.0124579 10 H 4.1299882 11 C 3.9825719 12 O 2.3707712 * 13 H 3.2512885 14 H 4.2391747 15 S 5.6265036 16 C 6.0944129 17 H 6.2447271 18 H 7.1208639 19 H 5.6125721 20 O 0.9799003 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 1471.7 ( 24.5 MIN) TOTAL WALL CLOCK TIME= 2658.0 SECONDS, CPU UTILIZATION IS 55.37% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 44790702 2988 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.68 TOTAL CPU TIME= 1473.4 ( 24.6 MIN) TOTAL WALL CLOCK TIME= 2693.0 SECONDS, CPU UTILIZATION IS 54.71% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.6029916346 -800.6029916346 0.005551729 0.001931508 2 1 0 -800.6031008590 -0.0001092245 0.002649746 0.000443627 3 2 0 -800.6030945991 0.0000062599 0.001275750 0.000778540 4 3 0 -800.6031062844 -0.0000116853 0.000419649 0.000182969 5 4 0 -800.6031067534 -0.0000004690 0.000078025 0.000041600 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -800.6145250489 -0.0114182955 0.005699682 0.001557971 7 6 0 -800.6145699510 -0.0000449021 0.002485271 0.000418142 8 7 0 -800.6145655286 0.0000044224 0.001137993 0.000709495 9 8 0 -800.6145743795 -0.0000088508 0.000407083 0.000154441 10 9 0 -800.6145747535 -0.0000003740 0.000054148 0.000030274 11 10 0 -800.6145747766 -0.0000000231 0.000025026 0.000009343 12 11 0 -800.6145747784 -0.0000000017 0.000003961 0.000002973 13 12 0 -800.6145747785 -0.0000000002 0.000001246 0.000000990 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 30.8 SECONDS ( 2.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6145747785 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2251068554 TOTAL ELECTRON NUMBER = 80.0002377859 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 32.01 TOTAL CPU TIME= 1505.4 ( 25.1 MIN) TOTAL WALL CLOCK TIME= 2729.0 SECONDS, CPU UTILIZATION IS 55.16% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 1505.4 ( 25.1 MIN) TOTAL WALL CLOCK TIME= 2729.0 SECONDS, CPU UTILIZATION IS 55.16% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.37 TOTAL CPU TIME= 1512.8 ( 25.2 MIN) TOTAL WALL CLOCK TIME= 2737.0 SECONDS, CPU UTILIZATION IS 55.27% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.40 TOTAL CPU TIME= 1515.2 ( 25.3 MIN) TOTAL WALL CLOCK TIME= 2739.0 SECONDS, CPU UTILIZATION IS 55.32% NSERCH= 34 ENERGY= -800.6145748 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 0.0000293 -0.0001016 -0.0001082 2 H 1.0 0.0000224 0.0000371 0.0000425 3 H 1.0 -0.0000952 0.0000267 0.0000945 4 H 1.0 0.0000143 0.0000275 -0.0000400 5 C 6.0 0.0000223 0.0000808 0.0000085 6 H 1.0 0.0000206 -0.0000154 -0.0000013 7 C 6.0 -0.0000242 0.0000235 0.0000053 8 C 6.0 0.0000030 -0.0000416 -0.0000143 9 H 1.0 -0.0000025 -0.0000212 -0.0000132 10 H 1.0 -0.0000011 -0.0000009 0.0000116 11 C 6.0 0.0000622 0.0000786 0.0000243 12 O 8.0 0.0000249 0.0000043 0.0000114 13 H 1.0 0.0000097 -0.0000239 0.0000116 14 H 1.0 -0.0000311 -0.0000362 -0.0000400 15 S 16.0 -0.0000817 -0.0000015 0.0000041 16 C 6.0 0.0001008 -0.0000499 0.0000647 17 H 1.0 -0.0000158 -0.0000199 -0.0000558 18 H 1.0 0.0000023 0.0000221 -0.0000084 19 H 1.0 -0.0000358 0.0000159 0.0000086 20 O 8.0 -0.0000388 -0.0000108 -0.0000182 21 H 1.0 0.0000143 0.0000066 0.0000122 MAXIMUM GRADIENT = 0.0001082 RMS GRADIENT = 0.0000413 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000012135 PREDICTED ENERGY CHANGE WAS -0.0000011359 RATIO= 1.068 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.019319 RADIUS OF STEP TAKEN= 0.01932 CURRENT TRUST RADIUS= 0.09616 BEGINNING GEOMETRY SEARCH POINT NSERCH= 35 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.4717821132 -1.6191438092 -0.1701395783 H 1.0 3.0208535307 -1.2280035603 0.6245718590 H 1.0 3.1347232444 -1.8228868893 -0.9273170561 H 1.0 2.0218097893 -2.4989509280 0.1073130779 C 6.0 1.4592992623 -0.5423119914 -0.5520906135 H 1.0 1.3716486973 -0.5349271435 -1.6413494007 C 6.0 0.1017781736 -0.8582674869 0.1103202945 C 6.0 2.1150673940 0.7529323893 -0.0496154953 H 1.0 -0.1617273132 -1.8916591200 -0.1552035955 H 1.0 0.2088892537 -0.8140421811 1.2017573589 C 6.0 -1.0405178240 0.0609182823 -0.3441260687 O 8.0 3.0211234951 0.7249709084 0.7585854224 H 1.0 -0.8608450352 1.0933869130 -0.0305558445 H 1.0 -1.1268359727 0.0462107051 -1.4376011472 S 16.0 -2.5929994025 -0.5611702336 0.4135880379 C 6.0 -3.7701690442 0.6703497272 -0.2476392489 H 1.0 -3.8072326202 0.6364416776 -1.3401391601 H 1.0 -4.7518820525 0.3961703150 0.1469335209 H 1.0 -3.5219849821 1.6790856274 0.0941482681 O 8.0 1.5686135765 1.8337177299 -0.5843921695 H 1.0 1.9987383990 2.6314311879 -0.2117547258 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0421307 * 1.0268008 * 1.0264091 * 1.5266220 * 2 H 1.0421307 * 0.0000000 1.6658967 * 1.6973368 * 2.0719940 * 3 H 1.0268008 * 1.6658967 * 0.0000000 1.6631592 * 2.1418946 * 4 H 1.0264091 * 1.6973368 * 1.6631592 * 0.0000000 2.1400157 * 5 C 1.5266220 * 2.0719940 * 2.1418946 * 2.1400157 * 0.0000000 6 H 2.1331380 * 2.8869760 * 2.2971971 * 2.7088594 * 1.0928046 * 7 C 2.5048970 * 2.9869986 * 3.3475271 2.5255440 * 1.5432043 * 8 C 2.4017737 * 2.2801501 * 2.9060115 * 3.2570030 1.5362848 * 9 H 2.6476139 * 3.3432483 3.3863661 2.2815680 * 2.1461557 * 10 H 2.7660394 * 2.9002845 * 3.7564917 2.7061793 * 2.1710240 * 11 C 3.8973235 4.3697177 4.6175179 4.0167870 2.5799654 * 12 O 2.5805387 * 1.9575671 * 3.0572457 3.4375072 2.4006609 * 13 H 4.2992686 4.5700798 5.0272656 4.6079928 2.8862742 * 14 H 4.1629216 4.8041136 4.6813249 4.3334256 2.7961730 * 15 S 5.2069240 5.6572542 6.0163745 5.0145052 4.1658151 16 C 6.6490406 7.1051027 7.3726337 6.6119193 5.3768558 17 H 6.7736689 7.3456794 7.3762775 6.7752151 5.4540663 18 H 7.5062208 7.9549669 8.2629760 7.3665594 6.3204555 19 H 6.8464158 7.1792237 7.5907159 6.9418890 5.4923060 20 O 3.5929892 3.5978788 3.9926250 4.4108798 2.3787623 * 21 H 4.2770188 4.0791418 4.6522511 5.1403460 3.2372008 6 H 7 C 8 C 9 H 10 H 1 N 2.1331380 * 2.5048970 * 2.4017737 * 2.6476139 * 2.7660394 * 2 H 2.8869760 * 2.9869986 * 2.2801501 * 3.3432483 2.9002845 * 3 H 2.2971971 * 3.3475271 2.9060115 * 3.3863661 3.7564917 4 H 2.7088594 * 2.5255440 * 3.2570030 2.2815680 * 2.7061793 * 5 C 1.0928046 * 1.5432043 * 1.5362848 * 2.1461557 * 2.1710240 * 6 H 0.0000000 2.1875710 * 2.1782723 * 2.5299393 * 3.0843428 7 C 2.1875710 * 0.0000000 2.5835785 * 1.0990161 * 1.0975716 * 8 C 2.1782723 * 2.5835785 * 0.0000000 3.4912472 2.7667415 * 9 H 2.5299393 * 1.0990161 * 3.4912472 0.0000000 1.7719926 * 10 H 3.0843428 1.0975716 * 2.7667415 * 1.7719926 * 0.0000000 11 C 2.8029212 * 1.5350127 * 3.2439695 2.1495402 * 2.1717112 * 12 O 3.1729793 3.3837063 1.2144580 * 4.2204623 3.2362979 13 H 3.1984513 2.1806982 * 2.9953843 * 3.0683550 2.5102217 * 14 H 2.5732587 * 2.1733924 * 3.5966508 2.5162110 * 3.0806509 15 S 4.4656345 2.7280147 * 4.9099202 2.8292770 * 2.9215980 * 16 C 5.4619969 4.1781313 5.8891461 4.4264303 4.4874352 17 H 5.3182369 4.4292611 6.0623971 4.5918487 4.9693436 18 H 6.4469006 5.0132796 6.8790192 5.1376036 5.2140694 19 H 5.6445952 4.4238085 5.7144367 4.9095546 4.6218943 20 O 2.6012367 * 3.1434083 1.3238938 * 4.1299776 3.4712840 21 H 3.5302702 3.9849953 1.8890684 * 5.0128990 4.1319321 11 C 12 O 13 H 14 H 15 S 1 N 3.8973235 2.5805387 * 4.2992686 4.1629216 5.2069240 2 H 4.3697177 1.9575671 * 4.5700798 4.8041136 5.6572542 3 H 4.6175179 3.0572457 5.0272656 4.6813249 6.0163745 4 H 4.0167870 3.4375072 4.6079928 4.3334256 5.0145052 5 C 2.5799654 * 2.4006609 * 2.8862742 * 2.7961730 * 4.1658151 6 H 2.8029212 * 3.1729793 3.1984513 2.5732587 * 4.4656345 7 C 1.5350127 * 3.3837063 2.1806982 * 2.1733924 * 2.7280147 * 8 C 3.2439695 1.2144580 * 2.9953843 * 3.5966508 4.9099202 9 H 2.1495402 * 4.2204623 3.0683550 2.5162110 * 2.8292770 * 10 H 2.1717112 * 3.2362979 2.5102217 * 3.0806509 2.9215980 * 11 C 0.0000000 4.2607357 1.0938922 * 1.0969753 * 1.8361165 * 12 O 4.2607357 0.0000000 3.9784613 4.7423115 5.7698837 13 H 1.0938922 * 3.9784613 0.0000000 1.7740084 * 2.4362229 * 14 H 1.0969753 * 4.7423115 1.7740084 * 0.0000000 2.4383290 * 15 S 1.8361165 * 5.7698837 2.4362229 * 2.4383290 * 0.0000000 16 C 2.7985196 * 6.8656483 2.9479233 * 2.9652603 * 1.8274549 * 17 H 2.9963278 * 7.1441535 3.2565330 2.7463426 * 2.4462616 * 18 H 3.7586910 7.8039633 3.9569916 3.9716723 2.3766320 * 19 H 2.9947002 * 6.6456061 2.7276840 * 3.2786088 2.4461812 * 20 O 3.1635601 2.2677507 * 2.5994410 * 3.3449358 4.9041284 21 H 3.9827299 2.3709538 * 3.2520195 4.2373671 5.6274162 16 C 17 H 18 H 19 H 20 O 1 N 6.6490406 6.7736689 7.5062208 6.8464158 3.5929892 2 H 7.1051027 7.3456794 7.9549669 7.1792237 3.5978788 3 H 7.3726337 7.3762775 8.2629760 7.5907159 3.9926250 4 H 6.6119193 6.7752151 7.3665594 6.9418890 4.4108798 5 C 5.3768558 5.4540663 6.3204555 5.4923060 2.3787623 * 6 H 5.4619969 5.3182369 6.4469006 5.6445952 2.6012367 * 7 C 4.1781313 4.4292611 5.0132796 4.4238085 3.1434083 8 C 5.8891461 6.0623971 6.8790192 5.7144367 1.3238938 * 9 H 4.4264303 4.5918487 5.1376036 4.9095546 4.1299776 10 H 4.4874352 4.9693436 5.2140694 4.6218943 3.4712840 11 C 2.7985196 * 2.9963278 * 3.7586910 2.9947002 * 3.1635601 12 O 6.8656483 7.1441535 7.8039633 6.6456061 2.2677507 * 13 H 2.9479233 * 3.2565330 3.9569916 2.7276840 * 2.5994410 * 14 H 2.9652603 * 2.7463426 * 3.9716723 3.2786088 3.3449358 15 S 1.8274549 * 2.4462616 * 2.3766320 * 2.4461812 * 4.9041284 16 C 0.0000000 1.0936542 * 1.0929879 * 1.0936005 * 5.4744340 17 H 1.0936542 * 0.0000000 1.7780546 * 1.7960103 * 5.5591677 18 H 1.0929879 * 1.7780546 * 0.0000000 1.7780058 * 6.5230395 19 H 1.0936005 * 1.7960103 * 1.7780058 * 0.0000000 5.1379492 20 O 5.4744340 5.5591677 6.5230395 5.1379492 0.0000000 21 H 6.0932275 6.2419976 7.1201071 5.6106083 0.9799045 * 21 H 1 N 4.2770188 2 H 4.0791418 3 H 4.6522511 4 H 5.1403460 5 C 3.2372008 6 H 3.5302702 7 C 3.9849953 8 C 1.8890684 * 9 H 5.0128990 10 H 4.1319321 11 C 3.9827299 12 O 2.3709538 * 13 H 3.2520195 14 H 4.2373671 15 S 5.6274162 16 C 6.0932275 17 H 6.2419976 18 H 7.1201071 19 H 5.6106083 20 O 0.9799045 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 1515.2 ( 25.3 MIN) TOTAL WALL CLOCK TIME= 2739.0 SECONDS, CPU UTILIZATION IS 55.32% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 44793365 2990 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.65 TOTAL CPU TIME= 1516.9 ( 25.3 MIN) TOTAL WALL CLOCK TIME= 2770.0 SECONDS, CPU UTILIZATION IS 54.76% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.6030634582 -800.6030634582 0.005669004 0.001606687 2 1 0 -800.6031149985 -0.0000515404 0.002477724 0.000414778 3 2 0 -800.6031100105 0.0000049880 0.001176975 0.000737776 4 3 0 -800.6031196563 -0.0000096458 0.000410167 0.000155281 5 4 0 -800.6031200421 -0.0000003859 0.000055937 0.000031512 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -800.6145252203 -0.0114051782 0.005700591 0.001560417 7 6 0 -800.6145701502 -0.0000449299 0.002475285 0.000418588 8 7 0 -800.6145657301 0.0000044201 0.001135022 0.000709140 9 8 0 -800.6145745744 -0.0000088443 0.000404621 0.000154254 10 9 0 -800.6145749479 -0.0000003735 0.000054412 0.000030397 11 10 0 -800.6145749711 -0.0000000232 0.000025013 0.000009361 12 11 0 -800.6145749728 -0.0000000017 0.000003976 0.000002960 13 12 0 -800.6145749730 -0.0000000002 0.000001241 0.000000985 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 30.6 SECONDS ( 2.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6145749730 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2250677146 TOTAL ELECTRON NUMBER = 80.0002348993 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 31.85 TOTAL CPU TIME= 1548.7 ( 25.8 MIN) TOTAL WALL CLOCK TIME= 2808.0 SECONDS, CPU UTILIZATION IS 55.15% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 1548.8 ( 25.8 MIN) TOTAL WALL CLOCK TIME= 2808.0 SECONDS, CPU UTILIZATION IS 55.16% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.43 TOTAL CPU TIME= 1556.2 ( 25.9 MIN) TOTAL WALL CLOCK TIME= 2816.0 SECONDS, CPU UTILIZATION IS 55.26% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.41 TOTAL CPU TIME= 1558.6 ( 26.0 MIN) TOTAL WALL CLOCK TIME= 2818.0 SECONDS, CPU UTILIZATION IS 55.31% NSERCH= 35 ENERGY= -800.6145750 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 -0.0000234 -0.0000710 0.0000176 2 H 1.0 -0.0000043 -0.0000000 -0.0000333 3 H 1.0 -0.0000330 0.0000246 0.0000510 4 H 1.0 0.0000247 0.0000661 -0.0000334 5 C 6.0 0.0000442 0.0000028 -0.0000106 6 H 1.0 0.0000290 -0.0000036 -0.0000084 7 C 6.0 -0.0000432 -0.0000150 0.0000521 8 C 6.0 -0.0000068 -0.0000942 -0.0000044 9 H 1.0 0.0000037 0.0000028 -0.0000363 10 H 1.0 0.0000096 0.0000153 0.0000153 11 C 6.0 0.0000320 -0.0000368 -0.0000103 12 O 8.0 0.0000444 -0.0000111 0.0000313 13 H 1.0 -0.0000040 0.0000233 -0.0000181 14 H 1.0 -0.0000320 0.0000303 0.0000002 15 S 16.0 -0.0000694 0.0000109 0.0000261 16 C 6.0 0.0000922 -0.0000011 -0.0000545 17 H 1.0 0.0000173 0.0000166 0.0000205 18 H 1.0 -0.0000614 -0.0000458 0.0000445 19 H 1.0 0.0000150 -0.0000094 -0.0000158 20 O 8.0 -0.0000528 0.0000703 -0.0000270 21 H 1.0 0.0000181 0.0000251 -0.0000064 MAXIMUM GRADIENT = 0.0000942 RMS GRADIENT = 0.0000357 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000001944 PREDICTED ENERGY CHANGE WAS -0.0000002384 RATIO= 0.815 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.006494 RADIUS OF STEP TAKEN= 0.00649 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 36 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.4720415905 -1.6189985977 -0.1698151361 H 1.0 3.0210394771 -1.2273994635 0.6247350661 H 1.0 3.1349515083 -1.8230815882 -0.9269854822 H 1.0 2.0222016018 -2.4987598472 0.1081854442 C 6.0 1.4593386901 -0.5424717229 -0.5521306627 H 1.0 1.3718344676 -0.5352883871 -1.6414064757 C 6.0 0.1017772904 -0.8586399629 0.1100239407 C 6.0 2.1147548717 0.7530519796 -0.0497572443 H 1.0 -0.1616319220 -1.8920683705 -0.1555096259 H 1.0 0.2086647851 -0.8146323744 1.2014791635 C 6.0 -1.0405498185 0.0605649466 -0.3444611171 O 8.0 3.0207939272 0.7254110659 0.7584235164 H 1.0 -0.8610452163 1.0928638699 -0.0302915816 H 1.0 -1.1264675295 0.0461494422 -1.4379677874 S 16.0 -2.5931782607 -0.5618649760 0.4124896380 C 6.0 -3.7699830053 0.6707503170 -0.2473466984 H 1.0 -3.8072047087 0.6377734307 -1.3398770230 H 1.0 -4.7517691447 0.3968832933 0.1469437687 H 1.0 -3.5213540246 1.6790621960 0.0953457504 O 8.0 1.5680239852 1.8335147615 -0.5846474226 H 1.0 1.9978941178 2.6314321072 -0.2121362955 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0421413 * 1.0268429 * 1.0264600 * 1.5266442 * 2 H 1.0421413 * 0.0000000 1.6660282 * 1.6973090 * 2.0719673 * 3 H 1.0268429 * 1.6660282 * 0.0000000 1.6632295 * 2.1419982 * 4 H 1.0264600 * 1.6973090 * 1.6632295 * 0.0000000 2.1400690 * 5 C 1.5266442 * 2.0719673 * 2.1419982 * 2.1400690 * 0.0000000 6 H 2.1331818 * 2.8869175 * 2.2972571 * 2.7091086 * 1.0928085 * 7 C 2.5049168 * 2.9871396 * 3.3474889 2.5254754 * 1.5431734 * 8 C 2.4018101 * 2.2800175 * 2.9063370 * 3.2569606 1.5363369 * 9 H 2.6478308 * 3.3436453 3.3863545 2.2818279 * 2.1462211 * 10 H 2.7659226 * 2.9004244 * 3.7563926 2.7056408 * 2.1710376 * 11 C 3.8974008 4.3697484 4.6176044 4.0168991 2.5799656 * 12 O 2.5805063 * 1.9573813 * 3.0575235 3.4373353 2.4006710 * 13 H 4.2992014 4.5698209 5.0274037 4.6078248 2.8863160 * 14 H 4.1629553 4.8040071 4.6813267 4.3337363 2.7959929 * 15 S 5.2070205 5.6575105 6.0163387 5.0145682 4.1657847 16 C 6.6491979 7.1050324 7.3728710 6.6122311 5.3768584 17 H 6.7742895 7.3459846 7.3769790 6.7761865 5.4543563 18 H 7.5065010 7.9550696 8.2632881 7.3670164 6.3205184 19 H 6.8460431 7.1784877 7.5905583 6.9415683 5.4919704 20 O 3.5929350 3.5976459 3.9928879 4.4107707 2.3786933 * 21 H 4.2770046 4.0789412 4.6525908 5.1402399 3.2371753 6 H 7 C 8 C 9 H 10 H 1 N 2.1331818 * 2.5049168 * 2.4018101 * 2.6478308 * 2.7659226 * 2 H 2.8869175 * 2.9871396 * 2.2800175 * 3.3436453 2.9004244 * 3 H 2.2972571 * 3.3474889 2.9063370 * 3.3863545 3.7563926 4 H 2.7091086 * 2.5254754 * 3.2569606 2.2818279 * 2.7056408 * 5 C 1.0928085 * 1.5431734 * 1.5363369 * 2.1462211 * 2.1710376 * 6 H 0.0000000 2.1874894 * 2.1783248 * 2.5298736 * 3.0843144 7 C 2.1874894 * 0.0000000 2.5836330 * 1.0990299 * 1.0975592 * 8 C 2.1783248 * 2.5836330 * 0.0000000 3.4913868 2.7670212 * 9 H 2.5298736 * 1.0990299 * 3.4913868 0.0000000 1.7718371 * 10 H 3.0843144 1.0975592 * 2.7670212 * 1.7718371 * 0.0000000 11 C 2.8029817 * 1.5350588 * 3.2438151 2.1496456 * 2.1717364 * 12 O 3.1729504 3.3838289 1.2144245 * 4.2206998 3.2366808 13 H 3.1988002 2.1806152 * 2.9952024 * 3.0683349 2.5099961 * 14 H 2.5731246 * 2.1733632 * 3.5961594 2.5164052 * 3.0806174 15 S 4.4654811 2.7280664 * 4.9099199 2.8292193 * 2.9217666 * 16 C 5.4622540 4.1781905 5.8886293 4.4268128 4.4872148 17 H 5.3187819 4.4296282 6.0619554 4.5927145 4.9694247 18 H 6.4471437 5.0134434 6.8785681 5.1381064 5.2139927 19 H 5.6447277 4.4234860 5.7135167 4.9095452 4.6211561 20 O 2.6012417 * 3.1432698 1.3237908 * 4.1298715 3.4714246 21 H 3.5302808 3.9849278 1.8890038 * 5.0128650 4.1321920 11 C 12 O 13 H 14 H 15 S 1 N 3.8974008 2.5805063 * 4.2992014 4.1629553 5.2070205 2 H 4.3697484 1.9573813 * 4.5698209 4.8040071 5.6575105 3 H 4.6176044 3.0575235 5.0274037 4.6813267 6.0163387 4 H 4.0168991 3.4373353 4.6078248 4.3337363 5.0145682 5 C 2.5799656 * 2.4006710 * 2.8863160 * 2.7959929 * 4.1657847 6 H 2.8029817 * 3.1729504 3.1988002 2.5731246 * 4.4654811 7 C 1.5350588 * 3.3838289 2.1806152 * 2.1733632 * 2.7280664 * 8 C 3.2438151 1.2144245 * 2.9952024 * 3.5961594 4.9099199 9 H 2.1496456 * 4.2206998 3.0683349 2.5164052 * 2.8292193 * 10 H 2.1717364 * 3.2366808 2.5099961 * 3.0806174 2.9217666 * 11 C 0.0000000 4.2606206 1.0938763 * 1.0969715 * 1.8360415 * 12 O 4.2606206 0.0000000 3.9781614 4.7418676 5.7700462 13 H 1.0938763 * 3.9781614 0.0000000 1.7741512 * 2.4360763 * 14 H 1.0969715 * 4.7418676 1.7741512 * 0.0000000 2.4382606 * 15 S 1.8360415 * 5.7700462 2.4360763 * 2.4382606 * 0.0000000 16 C 2.7984930 * 6.8650719 2.9474076 * 2.9657847 * 1.8274556 * 17 H 2.9963981 * 7.1436763 3.2560677 2.7469970 * 2.4461769 * 18 H 3.7586883 7.8034976 3.9564547 3.9721242 2.3768104 * 19 H 2.9945539 * 6.6444580 2.7270233 * 3.2791669 2.4461899 * 20 O 3.1631784 2.2676582 * 2.5992790 * 3.3441165 4.9038485 21 H 3.9823372 2.3709126 * 3.2517370 4.2365062 5.6271884 16 C 17 H 18 H 19 H 20 O 1 N 6.6491979 6.7742895 7.5065010 6.8460431 3.5929350 2 H 7.1050324 7.3459846 7.9550696 7.1784877 3.5976459 3 H 7.3728710 7.3769790 8.2632881 7.5905583 3.9928879 4 H 6.6122311 6.7761865 7.3670164 6.9415683 4.4107707 5 C 5.3768584 5.4543563 6.3205184 5.4919704 2.3786933 * 6 H 5.4622540 5.3187819 6.4471437 5.6447277 2.6012417 * 7 C 4.1781905 4.4296282 5.0134434 4.4234860 3.1432698 8 C 5.8886293 6.0619554 6.8785681 5.7135167 1.3237908 * 9 H 4.4268128 4.5927145 5.1381064 4.9095452 4.1298715 10 H 4.4872148 4.9694247 5.2139927 4.6211561 3.4714246 11 C 2.7984930 * 2.9963981 * 3.7586883 2.9945539 * 3.1631784 12 O 6.8650719 7.1436763 7.8034976 6.6444580 2.2676582 * 13 H 2.9474076 * 3.2560677 3.9564547 2.7270233 * 2.5992790 * 14 H 2.9657847 * 2.7469970 * 3.9721242 3.2791669 3.3441165 15 S 1.8274556 * 2.4461769 * 2.3768104 * 2.4461899 * 4.9038485 16 C 0.0000000 1.0936615 * 1.0928733 * 1.0935938 * 5.4735831 17 H 1.0936615 * 0.0000000 1.7778825 * 1.7960672 * 5.5581699 18 H 1.0928733 * 1.7778825 * 0.0000000 1.7777982 * 6.5221868 19 H 1.0935938 * 1.7960672 * 1.7777982 * 0.0000000 5.1369266 20 O 5.4735831 5.5581699 6.5221868 5.1369266 0.0000000 21 H 6.0921194 6.2406447 7.1189958 5.6092472 0.9799107 * 21 H 1 N 4.2770046 2 H 4.0789412 3 H 4.6525908 4 H 5.1402399 5 C 3.2371753 6 H 3.5302808 7 C 3.9849278 8 C 1.8890038 * 9 H 5.0128650 10 H 4.1321920 11 C 3.9823372 12 O 2.3709126 * 13 H 3.2517370 14 H 4.2365062 15 S 5.6271884 16 C 6.0921194 17 H 6.2406447 18 H 7.1189958 19 H 5.6092472 20 O 0.9799107 * 21 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 1558.6 ( 26.0 MIN) TOTAL WALL CLOCK TIME= 2818.0 SECONDS, CPU UTILIZATION IS 55.31% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 44794896 2988 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.73 TOTAL CPU TIME= 1560.4 ( 26.0 MIN) TOTAL WALL CLOCK TIME= 2851.0 SECONDS, CPU UTILIZATION IS 54.73% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -800.6030788748 -800.6030788748 0.005716355 0.001567398 2 1 0 -800.6031243610 -0.0000454863 0.002432825 0.000420040 3 2 0 -800.6031197262 0.0000046348 0.001148930 0.000723500 4 3 0 -800.6031288502 -0.0000091239 0.000401397 0.000152526 5 4 0 -800.6031292217 -0.0000003716 0.000054631 0.000030687 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -800.6145253690 -0.0113961473 0.005701263 0.001561396 7 6 0 -800.6145702845 -0.0000449155 0.002470426 0.000419222 8 7 0 -800.6145658598 0.0000044247 0.001135111 0.000710110 9 8 0 -800.6145747069 -0.0000088471 0.000403952 0.000153855 10 9 0 -800.6145750798 -0.0000003729 0.000054416 0.000030376 11 10 0 -800.6145751030 -0.0000000232 0.000024973 0.000009380 12 11 0 -800.6145751047 -0.0000000017 0.000003972 0.000002959 13 12 0 -800.6145751049 -0.0000000002 0.000001238 0.000000983 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 30.7 SECONDS ( 2.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -800.6145751049 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -65.2251340285 TOTAL ELECTRON NUMBER = 80.0002340773 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 31.97 TOTAL CPU TIME= 1592.3 ( 26.5 MIN) TOTAL WALL CLOCK TIME= 2887.0 SECONDS, CPU UTILIZATION IS 55.16% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 1592.4 ( 26.5 MIN) TOTAL WALL CLOCK TIME= 2887.0 SECONDS, CPU UTILIZATION IS 55.16% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 817605 WORDS. CPU 0: STEP CPU TIME= 7.42 TOTAL CPU TIME= 1599.8 ( 26.7 MIN) TOTAL WALL CLOCK TIME= 2895.0 SECONDS, CPU UTILIZATION IS 55.26% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 2.39 TOTAL CPU TIME= 1602.2 ( 26.7 MIN) TOTAL WALL CLOCK TIME= 2897.0 SECONDS, CPU UTILIZATION IS 55.31% NSERCH= 36 ENERGY= -800.6145751 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 -0.0000078 -0.0000281 0.0000162 2 H 1.0 -0.0000159 -0.0000010 -0.0000211 3 H 1.0 -0.0000126 0.0000109 0.0000214 4 H 1.0 0.0000101 0.0000332 -0.0000135 5 C 6.0 0.0000330 0.0000058 -0.0000076 6 H 1.0 0.0000197 -0.0000054 -0.0000099 7 C 6.0 -0.0000103 0.0000022 0.0000300 8 C 6.0 0.0000161 -0.0000029 0.0000137 9 H 1.0 -0.0000030 -0.0000073 -0.0000146 10 H 1.0 0.0000043 -0.0000032 0.0000054 11 C 6.0 0.0000006 -0.0000127 -0.0000152 12 O 8.0 -0.0000010 -0.0000125 -0.0000124 13 H 1.0 -0.0000026 0.0000097 0.0000034 14 H 1.0 -0.0000329 0.0000076 0.0000014 15 S 16.0 -0.0000368 0.0000311 -0.0000061 16 C 6.0 0.0000357 -0.0000270 -0.0000038 17 H 1.0 0.0000122 0.0000011 0.0000176 18 H 1.0 -0.0000058 0.0000012 0.0000026 19 H 1.0 0.0000010 -0.0000155 -0.0000067 20 O 8.0 -0.0000249 -0.0000138 0.0000020 21 H 1.0 0.0000208 0.0000266 -0.0000028 MAXIMUM GRADIENT = 0.0000368 RMS GRADIENT = 0.0000162 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 2.4720415905 -1.6189985977 -0.1698151361 H 1.0 3.0210394771 -1.2273994635 0.6247350661 H 1.0 3.1349515083 -1.8230815882 -0.9269854822 H 1.0 2.0222016018 -2.4987598472 0.1081854442 C 6.0 1.4593386901 -0.5424717229 -0.5521306627 H 1.0 1.3718344676 -0.5352883871 -1.6414064757 C 6.0 0.1017772904 -0.8586399629 0.1100239407 C 6.0 2.1147548717 0.7530519796 -0.0497572443 H 1.0 -0.1616319220 -1.8920683705 -0.1555096259 H 1.0 0.2086647851 -0.8146323744 1.2014791635 C 6.0 -1.0405498185 0.0605649466 -0.3444611171 O 8.0 3.0207939272 0.7254110659 0.7584235164 H 1.0 -0.8610452163 1.0928638699 -0.0302915816 H 1.0 -1.1264675295 0.0461494422 -1.4379677874 S 16.0 -2.5931782607 -0.5618649760 0.4124896380 C 6.0 -3.7699830053 0.6707503170 -0.2473466984 H 1.0 -3.8072047087 0.6377734307 -1.3398770230 H 1.0 -4.7517691447 0.3968832933 0.1469437687 H 1.0 -3.5213540246 1.6790621960 0.0953457504 O 8.0 1.5680239852 1.8335147615 -0.5846474226 H 1.0 1.9978941178 2.6314321072 -0.2121362955 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 C 1 N 0.0000000 1.0421413 * 1.0268429 * 1.0264600 * 1.5266442 * 2 H 1.0421413 * 0.0000000 1.6660282 * 1.6973090 * 2.0719673 * 3 H 1.0268429 * 1.6660282 * 0.0000000 1.6632295 * 2.1419982 * 4 H 1.0264600 * 1.6973090 * 1.6632295 * 0.0000000 2.1400690 * 5 C 1.5266442 * 2.0719673 * 2.1419982 * 2.1400690 * 0.0000000 6 H 2.1331818 * 2.8869175 * 2.2972571 * 2.7091086 * 1.0928085 * 7 C 2.5049168 * 2.9871396 * 3.3474889 2.5254754 * 1.5431734 * 8 C 2.4018101 * 2.2800175 * 2.9063370 * 3.2569606 1.5363369 * 9 H 2.6478308 * 3.3436453 3.3863545 2.2818279 * 2.1462211 * 10 H 2.7659226 * 2.9004244 * 3.7563926 2.7056408 * 2.1710376 * 11 C 3.8974008 4.3697484 4.6176044 4.0168991 2.5799656 * 12 O 2.5805063 * 1.9573813 * 3.0575235 3.4373353 2.4006710 * 13 H 4.2992014 4.5698209 5.0274037 4.6078248 2.8863160 * 14 H 4.1629553 4.8040071 4.6813267 4.3337363 2.7959929 * 15 S 5.2070205 5.6575105 6.0163387 5.0145682 4.1657847 16 C 6.6491979 7.1050324 7.3728710 6.6122311 5.3768584 17 H 6.7742895 7.3459846 7.3769790 6.7761865 5.4543563 18 H 7.5065010 7.9550696 8.2632881 7.3670164 6.3205184 19 H 6.8460431 7.1784877 7.5905583 6.9415683 5.4919704 20 O 3.5929350 3.5976459 3.9928879 4.4107707 2.3786933 * 21 H 4.2770046 4.0789412 4.6525908 5.1402399 3.2371753 6 H 7 C 8 C 9 H 10 H 1 N 2.1331818 * 2.5049168 * 2.4018101 * 2.6478308 * 2.7659226 * 2 H 2.8869175 * 2.9871396 * 2.2800175 * 3.3436453 2.9004244 * 3 H 2.2972571 * 3.3474889 2.9063370 * 3.3863545 3.7563926 4 H 2.7091086 * 2.5254754 * 3.2569606 2.2818279 * 2.7056408 * 5 C 1.0928085 * 1.5431734 * 1.5363369 * 2.1462211 * 2.1710376 * 6 H 0.0000000 2.1874894 * 2.1783248 * 2.5298736 * 3.0843144 7 C 2.1874894 * 0.0000000 2.5836330 * 1.0990299 * 1.0975592 * 8 C 2.1783248 * 2.5836330 * 0.0000000 3.4913868 2.7670212 * 9 H 2.5298736 * 1.0990299 * 3.4913868 0.0000000 1.7718371 * 10 H 3.0843144 1.0975592 * 2.7670212 * 1.7718371 * 0.0000000 11 C 2.8029817 * 1.5350588 * 3.2438151 2.1496456 * 2.1717364 * 12 O 3.1729504 3.3838289 1.2144245 * 4.2206998 3.2366808 13 H 3.1988002 2.1806152 * 2.9952024 * 3.0683349 2.5099961 * 14 H 2.5731246 * 2.1733632 * 3.5961594 2.5164052 * 3.0806174 15 S 4.4654811 2.7280664 * 4.9099199 2.8292193 * 2.9217666 * 16 C 5.4622540 4.1781905 5.8886293 4.4268128 4.4872148 17 H 5.3187819 4.4296282 6.0619554 4.5927145 4.9694247 18 H 6.4471437 5.0134434 6.8785681 5.1381064 5.2139927 19 H 5.6447277 4.4234860 5.7135167 4.9095452 4.6211561 20 O 2.6012417 * 3.1432698 1.3237908 * 4.1298715 3.4714246 21 H 3.5302808 3.9849278 1.8890038 * 5.0128650 4.1321920 11 C 12 O 13 H 14 H 15 S 1 N 3.8974008 2.5805063 * 4.2992014 4.1629553 5.2070205 2 H 4.3697484 1.9573813 * 4.5698209 4.8040071 5.6575105 3 H 4.6176044 3.0575235 5.0274037 4.6813267 6.0163387 4 H 4.0168991 3.4373353 4.6078248 4.3337363 5.0145682 5 C 2.5799656 * 2.4006710 * 2.8863160 * 2.7959929 * 4.1657847 6 H 2.8029817 * 3.1729504 3.1988002 2.5731246 * 4.4654811 7 C 1.5350588 * 3.3838289 2.1806152 * 2.1733632 * 2.7280664 * 8 C 3.2438151 1.2144245 * 2.9952024 * 3.5961594 4.9099199 9 H 2.1496456 * 4.2206998 3.0683349 2.5164052 * 2.8292193 * 10 H 2.1717364 * 3.2366808 2.5099961 * 3.0806174 2.9217666 * 11 C 0.0000000 4.2606206 1.0938763 * 1.0969715 * 1.8360415 * 12 O 4.2606206 0.0000000 3.9781614 4.7418676 5.7700462 13 H 1.0938763 * 3.9781614 0.0000000 1.7741512 * 2.4360763 * 14 H 1.0969715 * 4.7418676 1.7741512 * 0.0000000 2.4382606 * 15 S 1.8360415 * 5.7700462 2.4360763 * 2.4382606 * 0.0000000 16 C 2.7984930 * 6.8650719 2.9474076 * 2.9657847 * 1.8274556 * 17 H 2.9963981 * 7.1436763 3.2560677 2.7469970 * 2.4461769 * 18 H 3.7586883 7.8034976 3.9564547 3.9721242 2.3768104 * 19 H 2.9945539 * 6.6444580 2.7270233 * 3.2791669 2.4461899 * 20 O 3.1631784 2.2676582 * 2.5992790 * 3.3441165 4.9038485 21 H 3.9823372 2.3709126 * 3.2517370 4.2365062 5.6271884 16 C 17 H 18 H 19 H 20 O 1 N 6.6491979 6.7742895 7.5065010 6.8460431 3.5929350 2 H 7.1050324 7.3459846 7.9550696 7.1784877 3.5976459 3 H 7.3728710 7.3769790 8.2632881 7.5905583 3.9928879 4 H 6.6122311 6.7761865 7.3670164 6.9415683 4.4107707 5 C 5.3768584 5.4543563 6.3205184 5.4919704 2.3786933 * 6 H 5.4622540 5.3187819 6.4471437 5.6447277 2.6012417 * 7 C 4.1781905 4.4296282 5.0134434 4.4234860 3.1432698 8 C 5.8886293 6.0619554 6.8785681 5.7135167 1.3237908 * 9 H 4.4268128 4.5927145 5.1381064 4.9095452 4.1298715 10 H 4.4872148 4.9694247 5.2139927 4.6211561 3.4714246 11 C 2.7984930 * 2.9963981 * 3.7586883 2.9945539 * 3.1631784 12 O 6.8650719 7.1436763 7.8034976 6.6444580 2.2676582 * 13 H 2.9474076 * 3.2560677 3.9564547 2.7270233 * 2.5992790 * 14 H 2.9657847 * 2.7469970 * 3.9721242 3.2791669 3.3441165 15 S 1.8274556 * 2.4461769 * 2.3768104 * 2.4461899 * 4.9038485 16 C 0.0000000 1.0936615 * 1.0928733 * 1.0935938 * 5.4735831 17 H 1.0936615 * 0.0000000 1.7778825 * 1.7960672 * 5.5581699 18 H 1.0928733 * 1.7778825 * 0.0000000 1.7777982 * 6.5221868 19 H 1.0935938 * 1.7960672 * 1.7777982 * 0.0000000 5.1369266 20 O 5.4735831 5.5581699 6.5221868 5.1369266 0.0000000 21 H 6.0921194 6.2406447 7.1189958 5.6092472 0.9799107 * 21 H 1 N 4.2770046 2 H 4.0789412 3 H 4.6525908 4 H 5.1402399 5 C 3.2371753 6 H 3.5302808 7 C 3.9849278 8 C 1.8890038 * 9 H 5.0128650 10 H 4.1321920 11 C 3.9823372 12 O 2.3709126 * 13 H 3.2517370 14 H 4.2365062 15 S 5.6271884 16 C 6.0921194 17 H 6.2406447 18 H 7.1189958 19 H 5.6092472 20 O 0.9799107 * 21 H 0.0000000 * ... 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O 20 XZ -0.000905 0.005961 0.006209 0.003957 -0.001963 161 O 20 YZ -0.001340 0.005676 -0.004228 0.004953 0.002351 162 H 21 S 0.066887 -0.089446 0.051776 0.004677 -0.019587 163 H 21 S 0.415823 -0.810168 0.251705 -0.037984 -0.108875 --------------------------------------------------------------------- PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -2177.3161113459 TWO ELECTRON ENERGY = 825.9600195352 NUCLEAR REPULSION ENERGY = 550.7415167059 ------------------ TOTAL ENERGY = -800.6145751049 ELECTRON-ELECTRON POTENTIAL ENERGY = 825.9600195352 NUCLEUS-ELECTRON POTENTIAL ENERGY = -2973.1066695873 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 550.7415167059 ------------------ TOTAL POTENTIAL ENERGY = -1596.4051333463 TOTAL KINETIC ENERGY = 795.7905582414 VIRIAL RATIO (V/T) = 2.0060619177 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12 -0.000000 -0.000000 -0.000000 0.471138 0.663850 13 0.000010 0.000017 0.000011 0.000179 0.000150 14 0.000011 0.000015 0.000011 0.000025 0.000007 15 2.000551 2.000321 2.000034 0.000000 -0.000020 16 -0.000098 -0.000243 -0.000015 0.000000 -0.000000 17 0.000008 0.000020 0.000007 -0.000000 -0.000000 18 0.000049 0.000002 0.000000 -0.000000 -0.000000 19 0.000008 0.000020 0.000007 -0.000000 -0.000000 20 -0.000000 -0.000000 -0.000000 1.040178 0.548719 21 -0.000000 0.000000 0.000000 0.051101 0.033970 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.113276 0.190021 0.109103 0.077496 0.245334 2 0.039892 0.012434 0.003215 0.000289 0.013437 3 0.063371 0.023095 0.007036 0.000700 0.034590 4 0.060035 0.013966 0.015343 0.022790 0.002334 5 0.120041 0.591511 0.264759 0.159655 0.185994 6 0.002786 0.042004 0.024801 0.007144 0.009313 7 0.015716 0.567453 0.124487 0.318042 0.100230 8 0.096333 0.126426 0.137030 0.140043 0.184338 9 0.001405 0.030530 0.009395 0.048369 0.006393 10 -0.000108 0.031402 0.005763 0.036161 0.001108 11 0.000797 0.228991 0.490566 0.075776 0.216331 12 0.398022 0.017887 0.023395 0.026660 0.019375 13 0.000084 0.010649 0.031221 0.000253 0.028961 14 0.000005 0.013225 0.029785 0.000412 0.024921 15 -0.000003 0.044448 0.469164 0.386033 0.046864 16 0.000002 0.005888 0.163347 0.463540 0.253208 17 0.000000 0.000240 0.008780 0.033415 0.024544 18 0.000000 0.000092 0.007518 0.036091 0.030781 19 -0.000000 0.000268 0.008735 0.033603 0.024404 20 0.083756 0.039599 0.052957 0.106236 0.436393 21 0.004590 0.009873 0.013601 0.027292 0.111146 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.661984 1.120732 0.666057 0.069988 0.260693 2 0.011136 0.267818 0.019025 0.003183 0.068027 3 0.033823 0.160968 0.151734 0.005975 0.000995 4 0.209829 0.008952 0.101834 0.014399 0.005031 5 0.109461 0.211255 0.061920 0.065915 0.385058 6 0.020945 0.079103 0.005072 0.020033 0.163294 7 0.075859 0.024907 0.244099 0.187874 0.059276 8 0.124697 0.048715 0.004060 0.017540 0.136285 9 0.013081 0.000114 0.038166 0.037807 0.004366 10 0.010919 0.010724 0.057615 0.039819 0.016637 11 0.096826 0.002516 0.161048 0.358752 0.058615 12 0.026066 0.048079 0.001141 0.020281 0.502583 13 0.014155 0.000012 0.018839 0.082722 0.025263 14 0.015787 0.001491 0.022757 0.088904 0.004365 15 0.018711 0.000079 0.116356 0.529913 0.088203 16 0.099720 0.000340 0.219786 0.265631 0.035325 17 0.011061 0.000032 0.031267 0.053752 0.007522 18 0.014577 0.000054 0.039699 0.043354 0.004294 19 0.011190 0.000033 0.031372 0.053867 0.008633 20 0.340338 0.012697 0.006594 0.038565 0.158070 21 0.079837 0.001378 0.001559 0.001729 0.007466 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.388758 0.225145 0.054806 0.008918 0.027638 2 0.015764 0.022772 0.011465 0.001052 0.002571 3 0.030679 0.003157 0.002705 0.000665 0.019348 4 0.047823 0.005564 0.021003 0.000419 0.005576 5 0.352729 0.178355 0.216077 0.038258 0.469135 6 0.004901 0.083699 0.005485 0.018767 0.143117 7 0.095213 0.097223 0.214962 0.473259 0.395564 8 0.419476 0.200697 0.502977 0.133705 0.097330 9 0.027923 0.015722 0.037602 0.183662 0.011853 10 0.010926 0.024155 0.019584 0.123605 0.030233 11 0.030769 0.044623 0.025795 0.338206 0.204623 12 0.160848 0.587403 0.291050 0.184374 0.128369 13 0.000335 0.029740 0.002218 0.072838 0.000272 14 0.016541 0.003845 0.000449 0.089206 0.069429 15 0.037174 0.003105 0.034289 0.030286 0.076742 16 0.015750 0.000466 0.021331 0.006592 0.051918 17 0.003996 0.000004 0.004156 0.003366 0.002475 18 0.002020 0.000015 0.002641 0.000032 0.004153 19 0.003100 0.000187 0.003926 0.001388 0.012217 20 0.296732 0.430388 0.523190 0.278093 0.246999 21 0.038540 0.043735 0.004288 0.013309 0.000437 31 32 33 34 35 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.020489 0.036513 0.002423 0.001469 0.001475 2 0.005663 0.004042 0.000274 0.001069 0.000083 3 0.000482 0.003423 0.000471 0.000125 0.000060 4 0.005669 0.002899 0.000689 0.004567 0.001066 5 0.198131 0.021588 0.019003 0.076108 0.010578 6 0.033272 0.020073 0.023817 0.011117 0.018844 7 0.030746 0.499374 0.197437 0.204575 0.127562 8 0.200290 0.004040 0.019951 0.010439 0.029402 9 0.002180 0.067376 0.072904 0.056984 0.054122 10 0.002188 0.059693 0.114199 0.048853 0.105706 11 0.160044 0.473632 0.112803 0.271363 0.278230 12 0.449925 0.006317 0.044245 0.018697 0.255658 13 0.079106 0.044470 0.048709 0.066576 0.111180 14 0.025982 0.026672 0.055334 0.063100 0.141357 15 0.034294 0.143120 0.120906 0.196628 0.005867 16 0.022418 0.363032 0.659305 0.544663 0.367696 17 0.011561 0.028545 0.239737 0.080070 0.150276 18 0.000096 0.142049 0.000176 0.163845 0.004047 19 0.000225 0.040564 0.225179 0.101901 0.109592 20 0.645910 0.011232 0.039479 0.074736 0.226071 21 0.071329 0.001347 0.002959 0.003115 0.001128 36 37 38 39 40 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.001756 0.022186 0.014692 0.000558 -0.000014 2 0.000840 0.002568 0.030871 0.000009 0.000075 3 0.000602 0.002208 0.002312 0.000013 0.000005 4 0.000137 0.000619 -0.000123 0.000140 -0.000009 5 0.002787 0.068959 0.189249 0.003197 0.000301 6 -0.000044 0.003155 0.014651 0.000355 0.000218 7 0.067473 0.125138 0.061709 0.004873 0.001558 8 0.053110 0.012878 0.079943 0.000273 0.000751 9 0.035417 0.000601 0.038872 0.005839 0.004015 10 0.027528 0.001825 0.009096 0.003030 0.002916 11 0.152881 0.283578 0.046673 0.276799 0.027085 12 0.675406 0.239629 1.177747 0.001352 0.000301 13 0.054790 0.000024 0.007433 0.033490 0.037939 14 0.046535 0.000498 0.000980 0.031050 0.040691 15 0.003974 0.423510 0.074687 1.235791 1.750828 16 0.090343 0.541423 0.083973 0.285781 0.035065 17 0.012089 0.000401 0.000043 0.049821 0.049015 18 0.015269 0.228730 0.029910 0.014900 0.000001 19 0.037829 0.000400 0.000181 0.049329 0.048712 20 0.720985 0.040586 0.122826 0.003028 0.000531 21 0.000294 0.001085 0.014275 0.000371 0.000019 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.99155 1.97580 2 N 1 S 0.78646 0.52064 3 N 1 X 0.85651 0.79316 4 N 1 Y 0.85030 0.78519 5 N 1 Z 0.86991 0.80866 6 N 1 S 0.84713 0.35455 7 N 1 X 0.49428 0.50914 8 N 1 Y 0.48011 0.49673 9 N 1 Z 0.52095 0.53750 10 N 1 XX 0.00509 0.16725 11 N 1 YY 0.01090 0.17509 12 N 1 ZZ 0.00900 0.17158 13 N 1 XY 0.00691 0.01185 14 N 1 XZ 0.01091 0.01832 15 N 1 YZ 0.00495 0.00864 16 H 2 S 0.45754 0.41835 17 H 2 S 0.10406 0.23958 18 H 3 S 0.47959 0.43832 19 H 3 S 0.08817 0.22119 20 H 4 S 0.47933 0.43826 21 H 4 S 0.09191 0.22578 22 C 5 S 1.99256 1.97590 23 C 5 S 0.69224 0.36715 24 C 5 X 0.67208 0.60334 25 C 5 Y 0.61677 0.55479 26 C 5 Z 0.76366 0.68394 27 C 5 S 0.60189 0.29922 28 C 5 X 0.21172 0.33273 29 C 5 Y 0.18715 0.32514 30 C 5 Z 0.33431 0.42611 31 C 5 XX -0.00317 0.14777 32 C 5 YY -0.00384 0.14486 33 C 5 ZZ 0.01036 0.16762 34 C 5 XY 0.01696 0.03190 35 C 5 XZ 0.00648 0.01162 36 C 5 YZ 0.00528 0.01005 37 H 6 S 0.52002 0.48633 38 H 6 S 0.23853 0.31622 39 C 7 S 1.99217 1.97740 40 C 7 S 0.68053 0.36065 41 C 7 X 0.65800 0.59453 42 C 7 Y 0.72122 0.64896 43 C 7 Z 0.72457 0.65057 44 C 7 S 0.61896 0.31220 45 C 7 X 0.22322 0.35186 46 C 7 Y 0.34384 0.44133 47 C 7 Z 0.32892 0.44868 48 C 7 XX -0.00286 0.14990 49 C 7 YY 0.00599 0.15638 50 C 7 ZZ 0.00729 0.15775 51 C 7 XY 0.00600 0.01140 52 C 7 XZ 0.00661 0.01254 53 C 7 YZ 0.00300 0.00507 54 C 8 S 1.99200 1.96942 55 C 8 S 0.72982 0.35731 56 C 8 X 0.63841 0.55297 57 C 8 Y 0.69550 0.60352 58 C 8 Z 0.60905 0.53013 59 C 8 S 0.24548 0.25053 60 C 8 X 0.11877 0.29742 61 C 8 Y 0.11482 0.27839 62 C 8 Z 0.14824 0.30857 63 C 8 XX 0.00060 0.16383 64 C 8 YY 0.00293 0.17053 65 C 8 ZZ -0.00493 0.15175 66 C 8 XY 0.03472 0.07580 67 C 8 XZ 0.01633 0.03495 68 C 8 YZ 0.03011 0.06570 69 H 9 S 0.52362 0.48903 70 H 9 S 0.28170 0.33886 71 H 10 S 0.52133 0.48799 72 H 10 S 0.27384 0.33673 73 C 11 S 1.99205 1.97794 74 C 11 S 0.67928 0.36640 75 C 11 X 0.63764 0.58775 76 C 11 Y 0.71355 0.64417 77 C 11 Z 0.71996 0.64813 78 C 11 S 0.66944 0.33228 79 C 11 X 0.29363 0.40109 80 C 11 Y 0.32468 0.44649 81 C 11 Z 0.35330 0.47036 82 C 11 XX -0.00236 0.14709 83 C 11 YY 0.00633 0.15982 84 C 11 ZZ 0.00967 0.16276 85 C 11 XY 0.00837 0.01577 86 C 11 XZ 0.00572 0.01117 87 C 11 YZ 0.00356 0.00622 88 O 12 S 1.99249 1.97627 89 O 12 S 0.90614 0.71946 90 O 12 X 0.89547 0.83419 91 O 12 Y 1.08986 1.04184 92 O 12 Z 0.88574 0.82810 93 O 12 S 1.05052 0.47121 94 O 12 X 0.47941 0.55600 95 O 12 Y 0.65475 0.68842 96 O 12 Z 0.49005 0.56444 97 O 12 XX -0.00401 0.18064 98 O 12 YY -0.01123 0.17062 99 O 12 ZZ -0.00523 0.17870 100 O 12 XY 0.00400 0.00780 101 O 12 XZ 0.00870 0.01707 102 O 12 YZ 0.00325 0.00616 103 H 13 S 0.52426 0.49029 104 H 13 S 0.27795 0.34207 105 H 14 S 0.52472 0.49151 106 H 14 S 0.28921 0.34673 107 S 15 S 1.99863 1.99838 108 S 15 S 1.98825 1.97839 109 S 15 X 1.98679 1.95573 110 S 15 Y 1.98992 1.96685 111 S 15 Z 1.99102 1.97100 112 S 15 S 1.41190 0.60185 113 S 15 X 0.78792 0.69669 114 S 15 Y 1.05540 0.97788 115 S 15 Z 1.15449 1.08463 116 S 15 S 0.48504 0.42214 117 S 15 X 0.10626 0.27975 118 S 15 Y 0.38236 0.54164 119 S 15 Z 0.50714 0.62925 120 S 15 XX 0.01274 0.24937 121 S 15 YY -0.01054 0.24094 122 S 15 ZZ -0.01974 0.23698 123 S 15 XY 0.02122 0.02269 124 S 15 XZ 0.01600 0.01734 125 S 15 YZ 0.00796 0.00827 126 C 16 S 1.99185 1.97938 127 C 16 S 0.67822 0.37041 128 C 16 X 0.68398 0.62354 129 C 16 Y 0.68115 0.61795 130 C 16 Z 0.72679 0.65503 131 C 16 S 0.71416 0.35319 132 C 16 X 0.36218 0.47216 133 C 16 Y 0.34862 0.47148 134 C 16 Z 0.37444 0.49141 135 C 16 XX 0.00339 0.15282 136 C 16 YY 0.00613 0.15797 137 C 16 ZZ 0.00882 0.16260 138 C 16 XY 0.00579 0.01096 139 C 16 XZ 0.00460 0.00823 140 C 16 YZ 0.00410 0.00732 141 H 17 S 0.52129 0.48462 142 H 17 S 0.28542 0.34564 143 H 18 S 0.51667 0.47515 144 H 18 S 0.26822 0.33049 145 H 19 S 0.52137 0.48342 146 H 19 S 0.28600 0.34579 147 O 20 S 1.99228 1.97579 148 O 20 S 0.90825 0.71804 149 O 20 X 1.04280 0.99483 150 O 20 Y 0.84847 0.77327 151 O 20 Z 1.04559 0.99936 152 O 20 S 0.96615 0.43815 153 O 20 X 0.63374 0.67270 154 O 20 Y 0.41192 0.48288 155 O 20 Z 0.64602 0.67993 156 O 20 XX -0.00609 0.16305 157 O 20 YY 0.02176 0.19365 158 O 20 ZZ -0.00746 0.16187 159 O 20 XY 0.00900 0.01507 160 O 20 XZ 0.00491 0.00621 161 O 20 YZ 0.00782 0.01320 162 H 21 S 0.44847 0.40511 163 H 21 S 0.09119 0.19568 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 6.8785432 2 0.2470536 0.3044404 3 0.3009005 -0.0084410 0.3017686 4 0.2976429 -0.0083477 -0.0131120 0.3042382 5 0.1723844 -0.0335616 -0.0152182 -0.0232287 5.3284585 6 -0.0354217 0.0037925 -0.0027658 0.0004606 0.3674338 7 -0.0422504 0.0014887 0.0027213 0.0022407 0.3112465 8 -0.0429014 -0.0069020 0.0009137 0.0040912 0.2885129 9 -0.0054975 -0.0002509 -0.0000507 0.0066801 -0.0392453 10 -0.0012838 0.0013950 0.0000119 0.0001640 -0.0421147 11 0.0028733 -0.0000796 -0.0000872 -0.0000707 -0.0324626 12 -0.0280727 0.0598055 0.0010931 0.0004870 -0.0863696 13 -0.0000139 0.0000009 0.0000004 0.0000193 -0.0066955 14 0.0000619 -0.0000018 0.0000046 0.0000133 -0.0031034 15 -0.0001030 -0.0000002 0.0000028 -0.0000128 0.0045093 16 0.0000001 -0.0000000 -0.0000000 0.0000000 -0.0000833 17 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000037 18 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000005 19 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000009 20 0.0012120 0.0013143 0.0000164 -0.0000325 -0.0947522 21 -0.0001509 -0.0001093 -0.0000010 0.0000042 0.0087289 6 7 8 9 10 6 0.4750252 7 -0.0283047 5.1129248 8 -0.0293113 -0.0296288 4.3339236 9 -0.0044488 0.3706479 0.0037657 0.5350368 10 0.0045170 0.3739139 -0.0053063 -0.0335299 0.5215868 11 -0.0010156 0.3511465 -0.0013925 -0.0315686 -0.0285537 12 0.0018062 -0.0019051 0.5395646 -0.0000519 0.0014352 13 -0.0004736 -0.0293537 0.0043782 0.0052680 -0.0056997 14 0.0041315 -0.0376257 -0.0012772 -0.0054988 0.0050073 15 0.0000162 -0.0423143 -0.0000924 0.0041253 0.0036650 16 -0.0000021 0.0018337 -0.0000006 0.0000138 0.0000035 17 -0.0000001 0.0000472 -0.0000002 -0.0000216 0.0000090 18 0.0000000 -0.0000453 0.0000000 -0.0000004 0.0000002 19 0.0000002 0.0000465 0.0000002 0.0000146 -0.0000153 20 0.0034586 0.0008227 0.3206770 -0.0000770 0.0000177 21 -0.0003414 -0.0001858 -0.0071610 0.0000101 -0.0000438 11 12 13 14 15 11 5.2035051 12 0.0000604 8.0195659 13 0.3630309 0.0000027 0.5511085 14 0.3647940 -0.0000068 -0.0429533 0.5734556 15 0.2507015 -0.0000035 -0.0432936 -0.0460269 15.5999203 16 -0.0175373 -0.0000000 -0.0020901 -0.0018705 0.2544616 17 -0.0046637 -0.0000000 -0.0012408 0.0057956 -0.0418795 18 0.0022937 -0.0000000 -0.0000111 -0.0000195 -0.0290660 19 -0.0044647 0.0000000 0.0058593 -0.0012266 -0.0419618 20 -0.0017709 -0.0712271 0.0041027 0.0002811 0.0001236 21 0.0000775 0.0037357 0.0002552 -0.0000027 -0.0000065 16 17 18 19 20 16 5.2474098 17 0.3693068 0.5355067 18 0.3737631 -0.0222223 0.4823177 19 0.3690010 -0.0339373 -0.0221247 0.5361821 20 0.0000010 0.0000000 0.0000000 -0.0000020 8.1295222 21 0.0000000 0.0000000 -0.0000000 0.0000001 0.2314617 21 21 0.3033880 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 7.744977 -0.744977 7.334102 -0.334102 2 H 0.561597 0.438403 0.657926 0.342074 3 H 0.567757 0.432243 0.659506 0.340494 4 H 0.571237 0.428763 0.664036 0.335964 5 C 6.104443 -0.104443 6.082162 -0.082162 6 H 0.758557 0.241443 0.802548 0.197452 7 C 6.317467 -0.317467 6.279209 -0.279209 8 C 5.371853 0.628147 5.810824 0.189176 9 H 0.805321 0.194679 0.827885 0.172115 10 H 0.795180 0.204820 0.824720 0.175280 11 C 6.414816 -0.414816 6.377433 -0.377433 12 O 8.439920 -0.439920 8.240913 -0.240913 13 H 0.802201 0.197799 0.832363 0.167637 14 H 0.813932 0.186068 0.838240 0.161760 15 S 15.872765 0.127235 15.879792 0.120208 16 C 6.594211 -0.594211 6.534430 -0.534430 17 H 0.806704 0.193296 0.830252 0.169748 18 H 0.784886 0.215114 0.805639 0.194361 19 H 0.807371 0.192629 0.829205 0.170795 20 O 8.525150 -0.525150 8.288020 -0.288020 21 H 0.539659 0.460341 0.600795 0.399205 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.042 0.710 1 3 1.027 0.790 1 4 1.026 0.783 1 5 1.527 0.814 2 12 1.957 0.104 5 6 1.093 0.898 5 7 1.543 0.969 5 8 1.536 0.913 7 9 1.099 0.909 7 10 1.098 0.915 7 11 1.535 1.004 8 12 1.214 1.816 8 20 1.324 1.162 11 13 1.094 0.910 11 14 1.097 0.917 11 15 1.836 0.989 12 20 2.268 0.079 15 16 1.827 0.985 16 17 1.094 0.930 16 18 1.093 0.929 16 19 1.094 0.930 20 21 0.980 0.727 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 N 3.090 3.090 0.000 2 H 0.813 0.813 -0.000 3 H 0.786 0.786 -0.000 4 H 0.794 0.794 0.000 5 C 3.604 3.604 0.000 6 H 0.907 0.907 0.000 7 C 3.808 3.808 -0.000 8 C 3.896 3.896 0.000 9 H 0.921 0.921 -0.000 10 H 0.917 0.917 -0.000 11 C 3.838 3.838 0.000 12 O 2.066 2.066 0.000 13 H 0.915 0.915 0.000 14 H 0.911 0.911 -0.000 15 S 2.002 2.002 0.000 16 C 3.803 3.803 0.000 17 H 0.915 0.915 0.000 18 H 0.917 0.917 0.000 19 H 0.916 0.916 0.000 20 O 1.991 1.991 0.000 21 H 0.773 0.773 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.113294 -0.012986 -0.037902 1.00 (A.U.) DX DY DZ /D/ (DEBYE) 7.543867 -3.092662 -2.621347 8.564224 ...... END OF PROPERTY EVALUATION ...... CPU 0: STEP CPU TIME= 0.09 TOTAL CPU TIME= 1602.3 ( 26.7 MIN) TOTAL WALL CLOCK TIME= 2897.0 SECONDS, CPU UTILIZATION IS 55.31% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -800.6145751049 -7.785546796E-06-2.807877674E-05 1.618857560E-05-1.586781671E-05-1.038256132E-06 -2.110138975E-05-1.263279808E-05 1.093990754E-05 2.142048647E-05 1.014734339E-05 3.323262621E-05-1.348485923E-05 3.297687415E-05 5.804467209E-06-7.630100031E-06 1.971888726E-05-5.372258022E-06-9.899675748E-06-1.033318626E-05 2.224823250E-06 2.996166024E-05 1.613962531E-05-2.919801961E-06 1.366171803E-05-2.975244630E-06 -7.297269355E-06-1.456934319E-05 4.252801722E-06-3.233601521E-06 5.359018372E-06 6.461833345E-07-1.271714990E-05-1.516417609E-05-1.007773724E-06-1.253804797E-05 -1.237055317E-05-2.604517850E-06 9.671176458E-06 3.442168121E-06-3.288288864E-05 7.563264481E-06 1.385520991E-06-3.676300784E-05 3.107676511E-05-6.079901099E-06 3.565788005E-05-2.696002813E-05-3.798042523E-06 1.217594458E-05 1.132604327E-06 1.760314031E-05-5.752967846E-06 1.173705858E-06 2.571815714E-06 9.695853376E-07 -1.546413704E-05-6.703301147E-06-2.489294156E-05-1.384124998E-05 2.012312349E-06 2.081356479E-05 2.664123631E-05-2.805074222E-06 7.543866540E+00-3.092661795E+00-2.621346663E+00 ......END OF GEOMETRY SEARCH...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 1602.3 ( 26.7 MIN) TOTAL WALL CLOCK TIME= 2897.0 SECONDS, CPU UTILIZATION IS 55.31% 1246330 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Sat Feb 6 21:49:31 2010 DDI: 263016 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 1516.646861 + 85.693831 = 1602.340692 1: 1533.918333 + 76.039608 = 1609.957941 2: 1530.005809 + 71.033711 = 1601.039520 3: 1523.637711 + 78.042760 = 1601.680471 4: 1518.587703 + 81.835996 = 1600.423699 5: 1520.003237 + 67.420620 = 1587.423857 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Sat Feb 6 21:49:34 CST 2010 Files used on the master node cancun were: -rw-r--r-- 1 char tbres 4868719 Feb 6 21:44 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.dat -rw-r--r-- 1 char tbres 1525 Feb 6 20:56 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F05 -rw-r--r-- 1 char tbres 89107920 Feb 6 21:44 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F08 -rw-r--r-- 1 char tbres 88027824 Feb 6 21:44 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F08.001 -rw-r--r-- 1 char tbres 87487776 Feb 6 21:44 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F08.002 -rw-r--r-- 1 char tbres 93428304 Feb 6 21:44 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F08.003 -rw-r--r-- 1 char tbres 88387856 Feb 6 21:44 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F08.004 -rw-r--r-- 1 char tbres 91448128 Feb 6 21:44 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F08.005 -rw-r--r-- 1 char tbres 2486720 Feb 6 21:44 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F10 -rw-r--r-- 1 char tbres 5456360 Feb 6 21:44 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F22 -rw-r--r-- 1 char tbres 5456360 Feb 6 21:44 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F22.001 -rw-r--r-- 1 char tbres 5456360 Feb 6 21:44 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F22.002 -rw-r--r-- 1 char tbres 5456360 Feb 6 21:44 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F22.003 -rw-r--r-- 1 char tbres 5456360 Feb 6 21:44 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F22.004 -rw-r--r-- 1 char tbres 5456360 Feb 6 21:44 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.F22.005 -rw-r--r-- 1 char tbres 1525 Feb 6 20:53 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.inp -rw-r--r-- 1 char tbres 1151519 Feb 6 21:44 /home/char/docs/tutorials/qmvis-tutorial/qmvis_tut_files/met.log 9142.8u 460.2s 48:21 330% 0+0k 1026+12964io 1026pf+0w