----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:27:31 EDT 2013 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sdb1 709627400 192661224 480337576 29% /mnt/disk2 GAMESS temporary binary files will be written to /mnt/disk2/nikita/scr GAMESS supplementary output files will be written to /mnt/disk2/nikita/scr Copying input file exam11.inp to your run's scratch directory... cp tests/standard/exam11.inp /mnt/disk2/nikita/scr/exam11.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam11 -ddi 1 1 PaulDirac -scr /mnt/disk2/nikita/scr Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /mnt/disk2/nikita/gamess/gamess.00.x exam11 ****************************************************** * GAMESS VERSION = 1 MAY 2013 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT INTEL 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, ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, 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, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, WEI LI, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI NANJING UNIVERSITY: SHUHUA LI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Thu Jun 20 13:27:32 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM 11. INPUT CARD>! 1A' HCN RHF Intrinsic Reaction Coordinate INPUT CARD>! This job tests the reaction path finder. The reaction INPUT CARD>! is followed back to the HNC isomer. Four points on the INPUT CARD>! IRC (counting the saddle point) are found, INPUT CARD>! Pt. R(N-C) R(N-H) A(HNC) Energy distance INPUT CARD>! T.S. 1.22136 1.43764 52.993 -91.5648510 0.0 INPUT CARD>! 1 1.22533 1.33296 58.476 -91.5673097 0.29994 INPUT CARD>! 2 1.22802 1.23827 64.747 -91.5735346 0.59986 INPUT CARD>! 3 1.22974 1.16350 72.039 -91.5814775 0.89968 INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=IRC NZVAR=3 $END INPUT CARD> $SYSTEM TIMLIM=1 $END INPUT CARD> $IRC PACE=GS2 SADDLE=.TRUE. TSENGY=.TRUE. INPUT CARD> FORWRD=.FALSE. NPOINT=3 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $ZMAT IZMAT(1)=1,1,2 1,1,3 2,2,1,3 $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END INPUT CARD> $DATA INPUT CARD>HYDROGEN CYANIDE...STO-3G...INTRINSIC REACTION COORDINATE INPUT CARD>CS INPUT CARD> INPUT CARD>NITROGEN 7.0 -.0004620071 .0002821165 .0000000000 INPUT CARD>CARBON 6.0 1.2208931990 -.0003427488 .0000000000 INPUT CARD>HYDROGEN 1.0 .8654562191 1.1478852258 .0000000000 INPUT CARD> $END INPUT CARD> $HESS INPUT CARD>ENERGY IS -91.5648510307 E(NUC) IS 23.4154954113 INPUT CARD> 1 1 1.10665682E+00 1.58946320E-02 0.00000000E+00-1.09175948E+00-7.45732474E-03 INPUT CARD> 1 2 0.00000000E+00-1.48973429E-02-8.43730726E-03 0.00000000E+00 INPUT CARD> 2 1 1.58946320E-02-2.42592305E-02 0.00000000E+00-6.70429689E-02 1.06160639E-01 INPUT CARD> 2 2 0.00000000E+00 5.11483369E-02-8.19014080E-02 0.00000000E+00 INPUT CARD> 3 1 0.00000000E+00 0.00000000E+00-4.00371852E-08 0.00000000E+00 0.00000000E+00 INPUT CARD> 3 2 1.80347127E-08 0.00000000E+00 0.00000000E+00 2.22548371E-08 INPUT CARD> 4 1-1.09175948E+00-6.70429689E-02 0.00000000E+00 1.02817204E+00 4.01673446E-02 INPUT CARD> 4 2 0.00000000E+00 6.35874416E-02 2.68756243E-02 0.00000000E+00 INPUT CARD> 5 1-7.45732474E-03 1.06160639E-01 0.00000000E+00 4.01673446E-02 1.52947474E-01 INPUT CARD> 5 2 0.00000000E+00-3.27100199E-02-2.59108113E-01 0.00000000E+00 INPUT CARD> 6 1 0.00000000E+00 0.00000000E+00 1.80347127E-08 0.00000000E+00 0.00000000E+00 INPUT CARD> 6 2-9.87519871E-09 0.00000000E+00 0.00000000E+00-8.04548379E-09 INPUT CARD> 7 1-1.48973429E-02 5.11483369E-02 0.00000000E+00 6.35874416E-02-3.27100199E-02 INPUT CARD> 7 2 0.00000000E+00-4.86900987E-02-1.84383170E-02 0.00000000E+00 INPUT CARD> 8 1-8.43730726E-03-8.19014080E-02 0.00000000E+00 2.68756243E-02-2.59108113E-01 INPUT CARD> 8 2 0.00000000E+00-1.84383170E-02 3.41009521E-01 0.00000000E+00 INPUT CARD> 9 1 0.00000000E+00 0.00000000E+00 2.22548371E-08 0.00000000E+00 0.00000000E+00 INPUT CARD> 9 2-8.04548379E-09 0.00000000E+00 0.00000000E+00-1.42096449E-08 INPUT CARD> $END 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- HYDROGEN CYANIDE...STO-3G...INTRINSIC REACTION COORDINATE THE POINT GROUP OF THE MOLECULE IS CS THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z NITROGEN 7.0 -0.0008730668 0.0005331229 0.0000000000 CARBON 6.0 2.3071536064 -0.0006477013 0.0000000000 HYDROGEN 1.0 1.6354751085 2.1691885421 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 NITR 2 CARB 3 HYDR 1 NITR 0.0000000 1.2213554 * 1.4376395 * 2 CARB 1.2213554 * 0.0000000 1.2019829 * 3 HYDR 1.4376395 * 1.2019829 * 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) NITROGEN 1 S 1 99.1061690 0.154328967295 1 S 2 18.0523124 0.535328142282 1 S 3 4.8856602 0.444634542185 2 L 4 3.7804559 -0.099967229187 0.155916274999 2 L 5 0.8784966 0.399512826089 0.607683718598 2 L 6 0.2857144 0.700115468880 0.391957393099 CARBON 3 S 7 71.6168373 0.154328967295 3 S 8 13.0450963 0.535328142282 3 S 9 3.5305122 0.444634542185 4 L 10 2.9412494 -0.099967229187 0.155916274999 4 L 11 0.6834831 0.399512826089 0.607683718598 4 L 12 0.2222899 0.700115468880 0.391957393099 HYDROGEN 5 S 13 3.4252509 0.154328967295 5 S 14 0.6239137 0.535328142282 5 S 15 0.1688554 0.444634542185 TOTAL NUMBER OF BASIS SET SHELLS = 5 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 11 NUMBER OF ELECTRONS = 14 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 7 NUMBER OF OCCUPIED ORBITALS (BETA ) = 7 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 23.4154954113 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=IRC EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 3 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 1.00 MINUTES, OR 0.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 11 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= F --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 1 2 2 1 1 3 3 2 2 1 3 THE DETERMINANT OF THE G MATRIX IS 10**( -2) -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.3080270 1.2213554 2 STRETCH 1 3 2.7167447 1.4376395 3 BEND 2 1 3 0.9249044 52.9931159 ------------------------------------------ THE POINT GROUP IS CS , NAXIS= 0, ORDER= 2 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A' = 9 A'' = 2 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00% ----------------------------- INTRINSIC REACTION COORDINATE ----------------------------- PACE =GS2 STRIDE = 0.30000 BOHR*SQRT(AMU) NPOINT = 3 NEXTPT = 0 STOTAL = 0.0000 BOHR*SQRT(AMU) SAB = 0.0000 BOHR*SQRT(AMU) NPRT = 0 NPUN = 0 SADDLE = T TSENGY = T FORWRD = F EVIB = 0.00050 HARTREE FREQ = 0.0 CM**-1 STABLZ = F ELBOW = 175.00 DEGREES DELTA = 0.02500 BOHR READQB = F EB = 0.0000000000 HARTREES GBNORM = 0.0000000000 HARTREES/SQRT(AMU)-BOHR GCUT = 0.0001000 HARTREES/SQRT(AMU)-BOHR RCUT = 0.0010000 BOHR ACUT = 5.00 DEGREES MXOPT = 20 IHUPD = 2 ATOMIC MASSES USED (IN AMU) ARE NITROGEN 14.0031 CARBON 12.0000 HYDROGEN 1.0078 JUMP AWAY FROM SADDLE POINT WILL BE FOUND FROM THE INPUT HESSIAN MATRIX COMPUTING WAVEFUNCTION AT TRANSITION STATE... ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00% ------------- 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 3465 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 7 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 3=A' 4=A' 5=A'' 6=A' 7=A' 8=A' 9=A'' 10=A' 11=A' ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 33.33% ---------------------- 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 89371 WORDS OF MEMORY. II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 104 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 820 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1250 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 60.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 23.4154954113 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 28 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 31113 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -91.3853640324 -91.3853640324 0.565887531 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -91.5504076973 -0.1650436649 0.153539912 0.041764773 3 2 0 -91.5610207331 -0.0106130357 0.077134566 0.028732538 4 3 0 -91.5639989920 -0.0029782589 0.018480832 0.006967910 5 4 0 -91.5645933181 -0.0005943261 0.023837783 0.003232040 6 5 0 -91.5648463214 -0.0002530034 0.001650240 0.000627352 7 6 0 -91.5648502004 -0.0000038789 0.001025837 0.000325316 8 7 0 -91.5648509896 -0.0000007893 0.000133607 0.000053925 9 8 0 -91.5648510188 -0.0000000291 0.000128688 0.000020773 10 9 0 -91.5648510300 -0.0000000113 0.000018668 0.000006813 11 10 0 -91.5648510305 -0.0000000005 0.000010263 0.000002573 12 11 0 -91.5648510306 0.0000000000 0.000001802 0.000000587 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -91.5648510306 AFTER 12 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.4205 -11.0499 -1.2352 -0.6435 -0.5429 A' A' A' A' A' 1 N 1 S 0.994032 -0.000157 -0.194448 -0.154259 0.064623 2 N 1 S 0.028145 -0.008231 0.623368 0.696277 -0.328920 3 N 1 X 0.007353 -0.003721 0.224953 -0.267980 0.470491 4 N 1 Y 0.000468 0.000749 0.028479 -0.166313 -0.360294 5 N 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 2 S 0.000395 0.992930 -0.150084 0.129794 -0.099930 7 C 2 S -0.008247 0.031320 0.336238 -0.458711 0.359627 8 C 2 X 0.006365 -0.008575 -0.192626 -0.108741 -0.121789 9 C 2 Y 0.000669 0.003533 0.041506 -0.250916 -0.343599 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 3 S -0.001983 -0.006669 0.098523 -0.364515 -0.383890 6 7 8 9 10 -0.4545 -0.3964 0.2441 0.3107 0.4974 A'' A' A' A'' A' 1 N 1 S 0.000000 -0.017463 -0.016356 0.000000 0.040657 2 N 1 S 0.000000 0.133580 0.107157 0.000000 -0.233805 3 N 1 X 0.000000 -0.481842 0.088640 0.000000 -0.130239 4 N 1 Y 0.000000 -0.212873 0.937098 0.000000 0.096862 5 N 1 Z 0.760456 0.000000 0.000000 -0.699816 0.000000 6 C 2 S 0.000000 -0.135789 -0.052884 0.000000 0.059993 7 C 2 S 0.000000 0.640197 0.252941 0.000000 -0.330271 8 C 2 X 0.000000 0.572830 0.132859 0.000000 -0.135253 9 C 2 Y 0.000000 -0.161844 -0.324053 0.000000 -0.985506 10 C 2 Z 0.485227 0.000000 0.000000 0.912464 0.000000 11 H 3 S 0.000000 -0.006651 -0.523977 0.000000 0.993013 11 1.0167 A' 1 N 1 S -0.118504 2 N 1 S 1.040559 3 N 1 X 1.047786 4 N 1 Y -0.060327 5 N 1 Z 0.000000 6 C 2 S 0.146680 7 C 2 S -1.134197 8 C 2 X 1.201561 9 C 2 Y -0.112411 10 C 2 Z 0.000000 11 H 3 S 0.285381 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 30.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -170.4749472863 TWO ELECTRON ENERGY = 55.4946008444 NUCLEAR REPULSION ENERGY = 23.4154954113 ------------------ TOTAL ENERGY = -91.5648510306 ELECTRON-ELECTRON POTENTIAL ENERGY = 55.4946008444 NUCLEUS-ELECTRON POTENTIAL ENERGY = -261.7507706430 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 23.4154954113 ------------------ TOTAL POTENTIAL ENERGY = -182.8406743873 TOTAL KINETIC ENERGY = 91.2758233567 VIRIAL RATIO (V/T) = 2.0031665304 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -59.4857464552 BARE H ENERGY= -170.4749472863 ELECTRONIC ENERGY = -114.9803468707 KINETIC ENERGY= 91.2758233567 N-N REPULSION= 23.4154954113 TOTAL ENERGY= -91.5648514594 SIGMA PART(1+2)= -107.0754687367 (K,V1,2)= 88.2085303264 -243.7827755363 48.4987764732 PI PART(1+2)= -7.9048781340 (K,V1,2)= 3.0672930303 -17.9679951067 6.9958239424 SIGMA SKELETON, ERROR= -83.6599733254 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 2.001970 -0.001537 1.226704 0.948995 1.070690 2 -0.001873 2.002260 0.677808 0.656711 0.585492 3 -0.000098 -0.000723 0.095488 0.394294 0.343818 6 7 2.000000 2.000000 1 1.342848 0.556781 2 0.657152 1.443621 3 0.000000 -0.000402 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.99788 1.99720 2 N 1 S 1.81225 1.67813 3 N 1 X 1.39427 1.44220 4 N 1 Y 0.59920 0.60483 5 N 1 Z 1.34285 1.33175 6 C 2 S 1.99626 1.99390 7 C 2 S 1.60502 1.51860 8 C 2 X 1.05709 1.18147 9 C 2 Y 0.70565 0.73572 10 C 2 Z 0.65715 0.66825 11 H 3 S 0.83238 0.84796 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 6.6139463 2 0.4971061 5.3071717 3 0.0353993 0.2168941 0.5800832 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 NITROGEN 7.146452 -0.146452 7.054099 -0.054099 2 CARBON 6.021172 -0.021172 6.097945 -0.097945 3 HYDROGEN 0.832377 0.167623 0.847957 0.152043 ------------------------------- 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 1.221 2.340 1 3 1.438 0.338 2 3 1.202 0.634 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 NITROGEN 2.678 2.678 0.000 2 CARBON 2.974 2.974 0.000 3 HYDROGEN 0.972 0.972 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 1.085558 0.080925 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.033148 1.199809 0.000000 1.200267 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 40.00% JUMPING OFF SADDLE POINT ALONG THE IMAGINARY NORMAL MODE... $HESS GROUP READ FROM CARDS ENERGY IS -91.5648510307 E(NUC) IS 23.4154954113 INITIAL DISPLACEMENT= 0.15 ALONG MODE WITH FREQUENCY= 1248.638 I CM**-1 THE COMPONENTS OF THE DISPLACEMENT ARE (BOHR) - 0.003186 0.009524 0.000000 0.007810 -0.010157 0.000000 -0.137257 -0.011400 0.000000 ********************************************* ***** STARTING CONSTRAINED OPTIMIZATION ***** *** TO FIND THE NEXT REACTION PATH POINT **** ********************************************* CONSTRAINED OPTIMIZATION POINT 1 FOR PATH POINT 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ NITROGEN 7.0 0.0029099768 0.0103621822 0.0000000000 CARBON 6.0 1.2291586094 -0.0110920950 0.0000000000 HYDROGEN 1.0 0.7201898771 1.1358199260 0.0000000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 36.36% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1260 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 36.36% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -91.5617744951 -91.5617744951 0.059829014 0.020523245 2 1 0 -91.5660891599 -0.0043146649 0.064970062 0.008085305 3 2 0 -91.5671239630 -0.0010348030 0.012485357 0.005174049 4 3 0 -91.5672841651 -0.0001602021 0.003742785 0.001581607 5 4 0 -91.5672996075 -0.0000154424 0.003270860 0.000754999 6 5 0 -91.5673036258 -0.0000040183 0.000453122 0.000112955 7 6 0 -91.5673037597 -0.0000001339 0.000239892 0.000066088 8 7 0 -91.5673037882 -0.0000000285 0.000042514 0.000009094 9 8 0 -91.5673037894 -0.0000000011 0.000018271 0.000004090 10 9 0 -91.5673037896 -0.0000000002 0.000005428 0.000001658 11 10 0 -91.5673037896 0.0000000000 0.000002553 0.000000860 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -91.5673037896 AFTER 11 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 26.67% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 25.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 25.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 NITROGEN -0.008320900 -0.014314925 0.000000000 2 CARBON -0.006003296 0.011754276 0.000000000 3 HYDROGEN 0.014324195 0.002560649 0.000000000 CURRENT OPTIMIZATION POINT : ENERGY = -91.5673038 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0020159 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 2.321 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0032601 BOHR CONSTRAINED OPTIMIZATION POINT 2 FOR PATH POINT 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ NITROGEN 7.0 0.0034215422 0.0104036528 0.0000000000 CARBON 6.0 1.2285673982 -0.0110116805 0.0000000000 HYDROGEN 1.0 0.7201214605 1.1342862379 0.0000000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 25.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1260 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 29.41% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -91.5673093583 -91.5673093583 0.000615095 0.000207677 2 1 0 -91.5673096320 -0.0000002737 0.000382271 0.000085187 3 2 0 -91.5673096926 -0.0000000606 0.000096433 0.000040427 4 3 0 -91.5673097021 -0.0000000095 0.000054171 0.000019590 5 4 0 -91.5673097045 -0.0000000024 0.000032055 0.000007256 6 5 0 -91.5673097050 -0.0000000004 0.000003315 0.000001379 7 6 0 -91.5673097050 0.0000000000 0.000001630 0.000000551 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -91.5673097050 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 25.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 25.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 23.81% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 NITROGEN -0.005941267 -0.013965632 0.000000000 2 CARBON -0.008422973 0.012420795 0.000000000 3 HYDROGEN 0.014364240 0.001544837 0.000000000 ANGLE TO PREVIOUS OPTIMIZATION POINT IS 2.321 LINEAR INTERPOLATION GIVES ANGLE 2.313 CURRENT OPTIMIZATION POINT : ENERGY = -91.5673097 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0000621 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.064 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0001261 BOHR ******************************************* ***** END OF CONSTRAINED OPTIMIZATION ***** ******************************************* ANGLE BETWEEN GRADIENTS AT CURRENT AND PREVIOUS IRC POINT = 2.313 ENERGY WAS LOWERED BY 0.0000059153 HARTREE DURING OPTIMIZATION ***** NEXT POINT ON IRC FOUND ***** STEP DISTANCE IS 0.29994 SQRT(AMU)-BOHR) 1 POINT 1 ON THE REACTION PATH ****************************** AT PATH DISTANCE STOTAL = 0.29994 SQRT(AMU)-BOHR TOTAL ENERGY = -91.5673097 HARTREE 2 CONSTRAINED OPTIMIZATION STEPS WERE PERFORMED COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ NITROGEN 7.0 0.0034215422 0.0104036528 0.0000000000 CARBON 6.0 1.2285673982 -0.0110116805 0.0000000000 HYDROGEN 1.0 0.7201214605 1.1342862379 0.0000000000 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ NITROGEN 7.0 0.0034215422 0.0104036528 0.0000000000 CARBON 6.0 1.2285673982 -0.0110116805 0.0000000000 HYDROGEN 1.0 0.7201214605 1.1342862379 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 NITR 2 CARB 3 HYDR 1 NITR 0.0000000 1.2253330 * 1.3329557 * 2 CARB 1.2253330 * 0.0000000 1.2530860 * 3 HYDR 1.3329557 * 1.2530860 * 0.0000000 * ... LESS THAN 3.000 CURRENT CARTESIAN GRADIENT ATOM DE/DX DE/DY DE/DZ ----------------------------------------------------------- NITROGEN -0.0059493286 -0.0139668156 0.0000000000 CARBON -0.0084147758 0.0124185371 0.0000000000 HYDROGEN 0.0143641044 0.0015482785 0.0000000000 CONVERGED ORBITALS AT IRC POINT 1 1 2 3 4 5 -15.4156 -11.0558 -1.2443 -0.6223 -0.5601 A' A' A' A' A' 1 N 1 S 0.993978 -0.000190 0.194288 0.159486 -0.048650 2 N 1 S 0.028400 -0.007788 -0.621865 -0.729140 0.248463 3 N 1 X 0.007407 -0.003582 -0.225565 0.315160 -0.396624 4 N 1 Y 0.000795 0.001080 -0.033446 0.175162 0.412936 5 N 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 2 S 0.000368 0.993051 0.146989 -0.135545 0.106275 7 C 2 S -0.007994 0.030439 -0.327824 0.488439 -0.389208 8 C 2 X 0.006248 -0.008562 0.191277 0.102883 0.106564 9 C 2 Y 0.000730 0.002914 -0.040335 0.225242 0.324147 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 3 S -0.002898 -0.005979 -0.108044 0.318267 0.428384 6 7 8 9 10 -0.4538 -0.3997 0.2822 0.3074 0.4459 A'' A' A' A'' A' 1 N 1 S 0.000000 -0.021592 0.018750 0.000000 -0.049287 2 N 1 S 0.000000 0.153868 -0.123226 0.000000 0.278753 3 N 1 X 0.000000 -0.508779 -0.110865 0.000000 0.111462 4 N 1 Y 0.000000 -0.140139 -0.940277 0.000000 0.099369 5 N 1 Z 0.756051 0.000000 0.000000 0.703813 0.000000 6 C 2 S 0.000000 -0.135674 0.036366 0.000000 -0.057468 7 C 2 S 0.000000 0.642834 -0.161806 0.000000 0.304081 8 C 2 X 0.000000 0.585165 -0.080681 0.000000 0.078445 9 C 2 Y 0.000000 -0.109662 0.485208 0.000000 0.907283 10 C 2 Z 0.491959 0.000000 0.000000 -0.908263 0.000000 11 H 3 S 0.000000 -0.008703 0.445585 0.000000 -1.026464 11 0.9951 A' 1 N 1 S -0.117817 2 N 1 S 1.024403 3 N 1 X 1.046711 4 N 1 Y -0.095857 5 N 1 Z 0.000000 6 C 2 S 0.140747 7 C 2 S -1.084868 8 C 2 X 1.201745 9 C 2 Y -0.078423 10 C 2 Z 0.000000 11 H 3 S 0.215103 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.3155436 1.2253330 2 STRETCH 1 3 2.5189210 1.3329557 3 BEND 2 1 3 1.0205946 58.4757606 THE NUCLEAR REPULSION AT THE IRC POINT IS 23.4510521579 * * * IRC RESTART INFORMATION * * * COORDINATES FOR $DATA AND ENTIRE $IRC GROUP FOLLOW COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ NITROGEN 7.0 0.0034215422 0.0104036528 0.0000000000 CARBON 6.0 1.2285673982 -0.0110116805 0.0000000000 HYDROGEN 1.0 0.7201214605 1.1342862379 0.0000000000 $IRC PACE=GS2 STRIDE= 0.30000 NPOINT=?? STOTAL= 0.299939 NEXTPT= 2 NPRT= 0 NPUN= 0 SADDLE=.FALSE. GA( 1)=-5.949328598E-03,-1.396681562E-02, 0.000000000E+00 GA( 4)=-8.414775838E-03, 1.241853708E-02, 0.000000000E+00 GA( 7)= 1.436410444E-02, 1.548278539E-03, 0.000000000E+00 $END A GS2 RESTART ALSO REQUIRES THE UPDATED $HESS GROUP FROM THE PUNCH FILE ********************************************* ***** STARTING CONSTRAINED OPTIMIZATION ***** *** TO FIND THE NEXT REACTION PATH POINT **** ********************************************* CONSTRAINED OPTIMIZATION POINT 1 FOR PATH POINT 2 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ NITROGEN 7.0 0.0077527002 0.0205755333 0.0000000000 CARBON 6.0 1.2357208567 -0.0215660798 0.0000000000 HYDROGEN 1.0 0.5747678421 1.1186240303 0.0000000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 28.57% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1260 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 27.27% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -91.5680997625 -91.5680997625 0.056985834 0.020378312 2 1 0 -91.5723575118 -0.0042577493 0.057136297 0.009454969 3 2 0 -91.5733439039 -0.0009863921 0.011522161 0.004736007 4 3 0 -91.5734972343 -0.0001533305 0.005027439 0.001584745 5 4 0 -91.5735198180 -0.0000225837 0.003929904 0.000945558 6 5 0 -91.5735240723 -0.0000042543 0.000658032 0.000169888 7 6 0 -91.5735242934 -0.0000002211 0.000265639 0.000073896 8 7 0 -91.5735243267 -0.0000000334 0.000055027 0.000016610 9 8 0 -91.5735243286 -0.0000000018 0.000014553 0.000005667 10 9 0 -91.5735243289 -0.0000000003 0.000006720 0.000001902 11 10 0 -91.5735243289 0.0000000000 0.000002851 0.000001001 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -91.5735243289 AFTER 11 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 25.93% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 25.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 25.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 NITROGEN -0.012259337 -0.020716332 0.000000000 2 CARBON -0.010737153 0.021117268 0.000000000 3 HYDROGEN 0.022996490 -0.000400936 0.000000000 CURRENT OPTIMIZATION POINT : ENERGY = -91.5735243 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0030950 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 2.536 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0057490 BOHR CONSTRAINED OPTIMIZATION POINT 2 FOR PATH POINT 2 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ NITROGEN 7.0 0.0080743094 0.0204691297 0.0000000000 CARBON 6.0 1.2353710365 -0.0216926119 0.0000000000 HYDROGEN 1.0 0.5744645420 1.1216090353 0.0000000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 25.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1260 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 27.59% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -91.5735339926 -91.5735339926 0.000580795 0.000271134 2 1 0 -91.5735345595 -0.0000005669 0.000361785 0.000098049 3 2 0 -91.5735346407 -0.0000000811 0.000078604 0.000026952 4 3 0 -91.5735346451 -0.0000000044 0.000028794 0.000016801 5 4 0 -91.5735346462 -0.0000000011 0.000006701 0.000001570 6 5 0 -91.5735346463 0.0000000000 0.000003369 0.000000878 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -91.5735346463 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 25.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 25.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 24.24% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 NITROGEN -0.010948990 -0.021755863 0.000000000 2 CARBON -0.011949570 0.020270323 0.000000000 3 HYDROGEN 0.022898560 0.001485540 0.000000000 ANGLE TO PREVIOUS OPTIMIZATION POINT IS 2.536 LINEAR INTERPOLATION GIVES ANGLE 2.579 CURRENT OPTIMIZATION POINT : ENERGY = -91.5735346 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0000599 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.026 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0000290 BOHR ******************************************* ***** END OF CONSTRAINED OPTIMIZATION ***** ******************************************* ANGLE BETWEEN GRADIENTS AT CURRENT AND PREVIOUS IRC POINT = 2.579 ENERGY WAS LOWERED BY 0.0000103174 HARTREE DURING OPTIMIZATION ***** NEXT POINT ON IRC FOUND ***** STEP DISTANCE IS 0.29992 SQRT(AMU)-BOHR) 1 POINT 2 ON THE REACTION PATH ****************************** AT PATH DISTANCE STOTAL = 0.59986 SQRT(AMU)-BOHR TOTAL ENERGY = -91.5735346 HARTREE 2 CONSTRAINED OPTIMIZATION STEPS WERE PERFORMED COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ NITROGEN 7.0 0.0080743094 0.0204691297 0.0000000000 CARBON 6.0 1.2353710365 -0.0216926119 0.0000000000 HYDROGEN 1.0 0.5744645420 1.1216090353 0.0000000000 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ NITROGEN 7.0 0.0080743094 0.0204691297 0.0000000000 CARBON 6.0 1.2353710365 -0.0216926119 0.0000000000 HYDROGEN 1.0 0.5744645420 1.1216090353 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 NITR 2 CARB 3 HYDR 1 NITR 0.0000000 1.2280207 * 1.2382677 * 2 CARB 1.2280207 * 0.0000000 1.3205817 * 3 HYDR 1.2382677 * 1.3205817 * 0.0000000 * ... LESS THAN 3.000 CURRENT CARTESIAN GRADIENT ATOM DE/DX DE/DY DE/DZ ----------------------------------------------------------- NITROGEN -0.0109265749 -0.0217736451 0.0000000000 CARBON -0.0119703098 0.0202558354 0.0000000000 HYDROGEN 0.0228968847 0.0015178097 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.3206227 1.2280207 2 STRETCH 1 3 2.3399867 1.2382677 3 BEND 2 1 3 1.1300610 64.7477247 THE NUCLEAR REPULSION AT THE IRC POINT IS 23.4943524438 * * * IRC RESTART INFORMATION * * * COORDINATES FOR $DATA AND ENTIRE $IRC GROUP FOLLOW COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ NITROGEN 7.0 0.0080743094 0.0204691297 0.0000000000 CARBON 6.0 1.2353710365 -0.0216926119 0.0000000000 HYDROGEN 1.0 0.5744645420 1.1216090353 0.0000000000 $IRC PACE=GS2 STRIDE= 0.30000 NPOINT=?? STOTAL= 0.599863 NEXTPT= 3 NPRT= 0 NPUN= 0 SADDLE=.FALSE. GA( 1)=-1.092657490E-02,-2.177364508E-02, 0.000000000E+00 GA( 4)=-1.197030977E-02, 2.025583543E-02, 0.000000000E+00 GA( 7)= 2.289688467E-02, 1.517809653E-03, 0.000000000E+00 $END A GS2 RESTART ALSO REQUIRES THE UPDATED $HESS GROUP FROM THE PUNCH FILE ********************************************* ***** STARTING CONSTRAINED OPTIMIZATION ***** *** TO FIND THE NEXT REACTION PATH POINT **** ********************************************* CONSTRAINED OPTIMIZATION POINT 1 FOR PATH POINT 3 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ NITROGEN 7.0 0.0130912226 0.0304536641 0.0000000000 CARBON 6.0 1.2417715861 -0.0325357446 0.0000000000 HYDROGEN 1.0 0.4285475610 1.1119877791 0.0000000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 24.24% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1260 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 23.53% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -91.5763105576 -91.5763105576 0.051041124 0.026522872 2 1 0 -91.5803556733 -0.0040451157 0.044276961 0.010774696 3 2 0 -91.5812954623 -0.0009397890 0.010316061 0.004292610 4 3 0 -91.5814251548 -0.0001296925 0.004683008 0.001348504 5 4 0 -91.5814445078 -0.0000193529 0.003278971 0.000816146 6 5 0 -91.5814476930 -0.0000031852 0.000653191 0.000161390 7 6 0 -91.5814479119 -0.0000002189 0.000193032 0.000058569 8 7 0 -91.5814479378 -0.0000000259 0.000045328 0.000014529 9 8 0 -91.5814479396 -0.0000000019 0.000022311 0.000007579 10 9 0 -91.5814479400 -0.0000000003 0.000006895 0.000002290 11 10 0 -91.5814479400 0.0000000000 0.000002784 0.000001063 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -91.5814479400 AFTER 11 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 20.51% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 23.08% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 22.50% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 NITROGEN -0.014275783 -0.020439541 0.000000000 2 CARBON -0.011206171 0.024315609 0.000000000 3 HYDROGEN 0.025481954 -0.003876069 0.000000000 CURRENT OPTIMIZATION POINT : ENERGY = -91.5814479 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0056998 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 4.310 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0107414 BOHR CONSTRAINED OPTIMIZATION POINT 2 FOR PATH POINT 3 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ NITROGEN 7.0 0.0133589274 0.0301881582 0.0000000000 CARBON 6.0 1.2414812803 -0.0327009122 0.0000000000 HYDROGEN 1.0 0.4282845983 1.1176434330 0.0000000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 22.50% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1260 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 25.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -91.5814755251 -91.5814755251 0.000836858 0.000632282 2 1 0 -91.5814770462 -0.0000015212 0.000521337 0.000165053 3 2 0 -91.5814772652 -0.0000002190 0.000188575 0.000105054 4 3 0 -91.5814773014 -0.0000000362 0.000049172 0.000023226 5 4 0 -91.5814773048 -0.0000000034 0.000040230 0.000009800 6 5 0 -91.5814773056 -0.0000000008 0.000010030 0.000002555 7 6 0 -91.5814773057 -0.0000000001 0.000003398 0.000001235 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -91.5814773057 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 22.73% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 22.73% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 22.22% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 NITROGEN -0.013409582 -0.023302289 0.000000000 2 CARBON -0.012072555 0.023119800 0.000000000 3 HYDROGEN 0.025482137 0.000182490 0.000000000 ANGLE TO PREVIOUS OPTIMIZATION POINT IS 4.310 LINEAR INTERPOLATION GIVES ANGLE 3.984 CURRENT OPTIMIZATION POINT : ENERGY = -91.5814773 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0004802 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.065 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0000517 BOHR CONSTRAINED OPTIMIZATION POINT 3 FOR PATH POINT 3 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ NITROGEN 7.0 0.0133555100 0.0302090204 0.0000000000 CARBON 6.0 1.2414849668 -0.0326883632 0.0000000000 HYDROGEN 1.0 0.4282881862 1.1172041475 0.0000000000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 22.22% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1260 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 24.44% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -91.5814775072 -91.5814775072 0.000052881 0.000050726 2 1 0 -91.5814775151 -0.0000000079 0.000034535 0.000011771 3 2 0 -91.5814775164 -0.0000000013 0.000013080 0.000010883 4 3 0 -91.5814775166 -0.0000000002 0.000004072 0.000001390 5 4 0 -91.5814775166 0.0000000000 0.000003518 0.000000822 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -91.5814775166 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 22.92% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 22.92% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 22.45% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 NITROGEN -0.013400171 -0.023085647 0.000000000 2 CARBON -0.012081959 0.023217285 0.000000000 3 HYDROGEN 0.025482130 -0.000131638 0.000000000 ANGLE TO PREVIOUS OPTIMIZATION POINT IS 0.065 LINEAR INTERPOLATION GIVES ANGLE 0.065 CURRENT OPTIMIZATION POINT : ENERGY = -91.5814775 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0000454 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.002 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0000049 BOHR ******************************************* ***** END OF CONSTRAINED OPTIMIZATION ***** ******************************************* ANGLE BETWEEN GRADIENTS AT CURRENT AND PREVIOUS IRC POINT = 3.992 ENERGY WAS LOWERED BY 0.0000295766 HARTREE DURING OPTIMIZATION ***** NEXT POINT ON IRC FOUND ***** STEP DISTANCE IS 0.29982 SQRT(AMU)-BOHR) 1 POINT 3 ON THE REACTION PATH ****************************** AT PATH DISTANCE STOTAL = 0.89968 SQRT(AMU)-BOHR TOTAL ENERGY = -91.5814775 HARTREE 3 CONSTRAINED OPTIMIZATION STEPS WERE PERFORMED COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ NITROGEN 7.0 0.0133555100 0.0302090204 0.0000000000 CARBON 6.0 1.2414849668 -0.0326883632 0.0000000000 HYDROGEN 1.0 0.4282881862 1.1172041475 0.0000000000 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ NITROGEN 7.0 0.0133555100 0.0302090204 0.0000000000 CARBON 6.0 1.2414849668 -0.0326883632 0.0000000000 HYDROGEN 1.0 0.4282881862 1.1172041475 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 NITR 2 CARB 3 HYDR 1 NITR 0.0000000 1.2297390 * 1.1634980 * 2 CARB 1.2297390 * 0.0000000 1.4083827 * 3 HYDR 1.1634980 * 1.4083827 * 0.0000000 * ... LESS THAN 3.000 CURRENT CARTESIAN GRADIENT ATOM DE/DX DE/DY DE/DZ ----------------------------------------------------------- NITROGEN -0.0133999313 -0.0230856468 0.0000000000 CARBON -0.0120821991 0.0232173072 0.0000000000 HYDROGEN 0.0254821304 -0.0001316604 0.0000000000 CONVERGED ORBITALS AT IRC POINT 3 1 2 3 4 5 -15.3929 -11.0640 -1.2469 -0.6116 -0.5689 A' A' A' A' A' 1 N 1 S -0.993791 0.000214 0.196588 0.089491 -0.131633 2 N 1 S -0.029616 0.007084 -0.628240 -0.420565 0.608879 3 N 1 X -0.007598 0.003372 -0.223910 0.406622 -0.217649 4 N 1 Y -0.001883 -0.001435 -0.052275 -0.339985 -0.400408 5 N 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 2 S -0.000358 -0.993295 0.140537 -0.167984 0.087907 7 C 2 S 0.008039 -0.028791 -0.311028 0.613109 -0.332366 8 C 2 X -0.006255 0.008006 0.184086 -0.046653 -0.154424 9 C 2 Y -0.000479 -0.001668 -0.034677 -0.143074 -0.284188 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 3 S 0.004781 0.004321 -0.120540 -0.345386 -0.397421 6 7 8 9 10 -0.4447 -0.4022 0.3017 0.3065 0.4532 A'' A' A' A'' A' 1 N 1 S 0.000000 -0.029046 0.022396 0.000000 -0.069853 2 N 1 S 0.000000 0.190430 -0.110615 0.000000 0.432546 3 N 1 X 0.000000 -0.539648 0.074858 0.000000 0.090140 4 N 1 Y 0.000000 -0.070957 0.474516 0.000000 0.838400 5 N 1 Z 0.737617 0.000000 0.000000 0.722303 0.000000 6 C 2 S 0.000000 -0.126864 0.009280 0.000000 -0.043570 7 C 2 S 0.000000 0.608306 -0.064900 0.000000 0.201184 8 C 2 X 0.000000 0.595799 0.012826 0.000000 0.017500 9 C 2 Y 0.000000 -0.077027 -0.996866 0.000000 0.162389 10 C 2 Z 0.516375 0.000000 0.000000 -0.893955 0.000000 11 H 3 S 0.000000 0.008502 0.301409 0.000000 -1.098929 11 0.9768 A' 1 N 1 S 0.121509 2 N 1 S -1.031051 3 N 1 X -1.052805 4 N 1 Y 0.120012 5 N 1 Z 0.000000 6 C 2 S -0.131302 7 C 2 S 1.017615 8 C 2 X -1.188208 9 C 2 Y 0.041618 10 C 2 Z 0.000000 11 H 3 S -0.057955 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.3238698 1.2297390 2 STRETCH 1 3 2.1986924 1.1634980 3 BEND 2 1 3 1.2573125 72.0387019 THE NUCLEAR REPULSION AT THE IRC POINT IS 23.5114163837 * * * IRC RESTART INFORMATION * * * COORDINATES FOR $DATA AND ENTIRE $IRC GROUP FOLLOW COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ NITROGEN 7.0 0.0133555100 0.0302090204 0.0000000000 CARBON 6.0 1.2414849668 -0.0326883632 0.0000000000 HYDROGEN 1.0 0.4282881862 1.1172041475 0.0000000000 $IRC PACE=GS2 STRIDE= 0.30000 NPOINT=?? STOTAL= 0.899681 NEXTPT= 4 NPRT= 0 NPUN= 0 SADDLE=.FALSE. GA( 1)=-1.339993132E-02,-2.308564677E-02, 0.000000000E+00 GA( 4)=-1.208219906E-02, 2.321730720E-02, 0.000000000E+00 GA( 7)= 2.548213039E-02,-1.316604226E-04, 0.000000000E+00 $END A GS2 RESTART ALSO REQUIRES THE UPDATED $HESS GROUP FROM THE PUNCH FILE ......DONE WITH THIS PORTION OF THE IRC...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 22.45% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:27:32 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.88 + 0.34 = 0.123 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 15188 Jun 20 13:27 /mnt/disk2/nikita/scr/exam11.dat -rw-r--r-- 1 nikita 2419 Jun 20 13:27 /mnt/disk2/nikita/scr/exam11.F05 -rw-r--r-- 1 nikita 180016 Jun 20 13:27 /mnt/disk2/nikita/scr/exam11.F08 -rw-r--r-- 1 nikita 1832320 Jun 20 13:27 /mnt/disk2/nikita/scr/exam11.F10 -rw-r--r-- 1 nikita 2226 Jun 20 13:27 /mnt/disk2/nikita/scr/exam11.trj ls: No match. ls: No match. ls: No match. Thu Jun 20 13:27:35 EDT 2013 0.275u 0.126s 0:03.90 10.0% 0+0k 0+0io 0pf+0w