Thomas Pijper
thomaspijper@hotmail.com
This discussion forum is for Firefly (formerly known as PC GAMESS), not GAMESS US. I advise you to post your question on the GAMESS Google Groups discussion forum instead.
http://groups.google.com/group/gamess
Kind regards,
Thom
On Fri Feb 20 '15 0:14am, sepehr wrote
--------------------------------------
>Dear all,
>I got the optimization running for my monomer, however it does not converge. Even after 200 steps it sais that SCF failed to converge, update the geometry and run again. Any suggestion on how to get it to converge?
>In the output there are warnings saying that there's partial linear dependency, could the Cartesian coordinates be the reason and I should change to spherical?
>As the output file is large I only included the start (input) and the last step of the output file here ...
>
>
>I appreciate any help and idea,
>Thanks
>Sepehr
>running: mpiexec --rankfile /data2/PBStmp/5868103.jasper-usradm.westgrid.ca/PBI_success_scf.rankfile2.txt -np 24 --mca rmaps_rank_file_path /data2/PBStmp/5868103.jasper-usradm.westgrid.ca/PBI_success_scf.rankfile2.txt -report-bindings -stdin none /global/software/gamess/gamess-20130501/gamess.00.x
> ******************************************************
> * 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
>
>
> PARALLEL VERSION RUNNING ON 12 PROCESSORS IN 12 NODES.
>EXECUTION OF GAMESS BEGUN Fri Feb 6 03:11:14 2015
> ECHO OF THE FIRST FEW INPUT CARDS -
>INPUT CARD>! File created by the GAMESS Input Deck Generator Plugin for Avogadro
> INPUT CARD> $CONTRL SCFTYP=ROHF RUNTYP=OPTIMIZE DFTTYP=B3LYP MULT=1 $END
> INPUT CARD> $CONTRL ICHARG=0 $END
> INPUT CARD> $SYSTEM MWORDS=64 TIMLIM=6000 $END
> INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=2 NPFUNC=1 DIFFSP=.TRUE. $END
> INPUT CARD> $STATPT NSTEP=100 OPTTOL=1.0D-5 $END
> INPUT CARD> $SCF DIRSCF=.T. FDIFF=.FALSE. DIIS=.T. SOSCF=.F. $END
> INPUT CARD>
> INPUT CARD> $DATA
> INPUT CARD>PBI_success_test
> INPUT CARD>C1
> INPUT CARD>H 1.0 17.63324 -16.23610 0.40502
> INPUT CARD>C 6.0 20.21260 -16.42902 2.07308
> INPUT CARD>C 6.0 21.57603 -16.72569 1.92875
> INPUT CARD>C 6.0 22.43688 -15.71712 1.48006
> INPUT CARD>C 6.0 21.91949 -14.46399 1.18812
> INPUT CARD>C 6.0 20.56699 -14.13845 1.33137
> INPUT CARD>C 6.0 19.69863 -15.15114 1.78585
> INPUT CARD>H 1.0 21.96397 -17.71139 2.15943
> INPUT CARD>H 1.0 20.19640 -13.14675 1.09162
> INPUT CARD>C 6.0 24.12423 -14.54855 0.82501
> INPUT CARD>C 6.0 27.01404 -12.64995 -0.72556
> INPUT CARD>C 6.0 25.70852 -13.04196 -0.41210
> INPUT CARD>C 6.0 25.47573 -14.10604 0.47150
> INPUT CARD>C 6.0 26.58017 -14.77302 1.02179
> INPUT CARD>C 6.0 27.88394 -14.37871 0.71258
> INPUT CARD>C 6.0 28.09992 -13.31572 -0.16046
> INPUT CARD>H 1.0 27.18395 -11.82983 -1.41871
> INPUT CARD>H 1.0 28.72682 -14.90648 1.15118
> INPUT CARD>C 6.0 17.30906 -15.53183 1.16983
> INPUT CARD>C 6.0 15.93354 -15.30324 1.32795
> INPUT CARD>C 6.0 15.51217 -14.39922 2.31083
> INPUT CARD>C 6.0 16.46426 -13.75431 3.09168
> INPUT CARD>C 6.0 17.84001 -13.95876 2.94906
> INPUT CARD>C 6.0 18.26494 -14.87453 1.96580
> INPUT CARD>H 1.0 15.20451 -15.81495 0.70980
> INPUT CARD>H 1.0 18.55507 -13.44684 3.58554
> INPUT CARD>C 6.0 14.40604 -13.15566 3.64773
> INPUT CARD>H 1.0 19.54608 -17.21333 2.42898
> INPUT CARD>H 1.0 13.61484 -12.64609 4.18134
> INPUT CARD>N 7.0 23.79151 -15.74801 1.26870
> INPUT CARD>N 7.0 23.00829 -13.74210 0.77243
> INPUT CARD>H 1.0 26.42311 -15.60980 1.70113
> INPUT CARD>H 1.0 24.88604 -12.51762 -0.88976
> INPUT CARD>N 7.0 14.24303 -14.01271 2.66629
> INPUT CARD>N 7.0 15.72758 -12.96670 3.93915
> INPUT CARD>H 1.0 29.11431 -13.01241 -0.40662
> INPUT CARD>H 1.0 23.00110 -12.77274 0.49753
> INPUT CARD>H 1.0 16.09549 -12.35886 4.65611
> INPUT CARD> $END
> 64000000 WORDS OF MEMORY AVAILABLE
> BASIS OPTIONS
> -------------
> GBASIS=N31 IGAUSS= 6 POLAR=POPN31
> NDFUNC= 2 NFFUNC= 0 DIFFSP= T
> NPFUNC= 1 DIFFS= F BASNAM=
> SPLIT2= 2.00000000 0.50000000
>
>
> RUN TITLE
> ---------
>PBI_success_test
>THE POINT GROUP OF THE MOLECULE IS C1
> THE ORDER OF THE PRINCIPAL AXIS IS 0
>ATOM ATOMIC COORDINATES (BOHR)
> CHARGE X Y Z
> H 1.0 33.3219918757 -30.6817801093 0.7653768195
> C 6.0 38.1962754994 -31.0463460468 3.9175531506
> C 6.0 40.7727846029 -31.6069710556 3.6448089988
> C 6.0 42.3995552194 -29.7010501161 2.7969078454
> C 6.0 41.4218298906 -27.3329777891 2.2452212405
> C 6.0 38.8659754922 -26.7177963911 2.5159244883
> C 6.0 37.2250130335 -28.6315030016 3.3747671552
> H 1.0 41.5058849025 -33.4696739617 4.0807309897
> H 1.0 38.1656619384 -24.8437551291 2.0628626827
> C 6.0 45.5881843648 -27.4927730187 1.5590428371
> C 6.0 51.0491334214 -23.9049392584 -1.3711095877
> C 6.0 48.5820583499 -24.6457307428 -0.7787560795
> C 6.0 48.1421490372 -26.6565503718 0.8910058032
> C 6.0 50.2292380071 -27.9169598111 1.9309031170
> C 6.0 52.6930060581 -27.1718219569 1.3465809443
> C 6.0 53.1011490769 -25.1630621292 -0.3032254320
> H 1.0 51.3702167639 -22.3551371813 -2.6809731560
> H 1.0 54.2858182986 -28.1691626415 2.1754147625
> C 6.0 32.7093805050 -29.3509027879 2.2106581522
> C 6.0 30.1100246144 -28.9189303243 2.5094616254
> C 6.0 29.3137507750 -27.2105802369 4.3668355042
> C 6.0 31.1129399906 -25.9918770502 5.8424280417
> C 6.0 33.7127305182 -26.3782315284 5.5729153214
> C 6.0 34.5157317822 -28.1087858961 3.7148233467
> H 1.0 28.7323576776 -29.8859220095 1.3413275061
> H 1.0 35.0639979830 -25.4108430007 6.7756881180
> C 6.0 27.2234681682 -24.8605925876 6.8932101772
> H 1.0 36.9367353341 -32.5284770362 4.5901066297
> H 1.0 25.7283169667 -23.8976449161 7.9015868615
> N 7.0 44.9594347341 -29.7594237519 2.3974953606
> N 7.0 43.4793635460 -25.9688034959 1.4596810447
> H 1.0 49.9324376434 -29.4982447231 3.2146695695
> H 1.0 47.0277965195 -23.6548718184 -1.6814025948
> N 7.0 26.9154239349 -26.4801822454 5.0385575038
> N 7.0 29.7208166500 -24.5035099650 7.4439141245
> H 1.0 55.0180682216 -24.5898893399 -0.7684003811
> H 1.0 43.4657764162 -24.1369787124 0.9401953707
> H 1.0 30.4160657381 -23.3548589206 8.7987720687
> INTERNUCLEAR DISTANCES (ANGS.)
> ------------------------------
>...
>... I skip to the last optimization step
>...
>...
>37 H 6.1435712 0.0000000 7.9130163
> 38 H 13.8496860 7.9130163 0.0000000
> * ... LESS THAN 3.000
>...... END OF ONE-ELECTRON INTEGRALS ......
> CPU 0: STEP CPU TIME= 0.60 TOTAL CPU TIME= 119891.9 ( 1998.2 MIN)
> TOTAL WALL CLOCK TIME= 120823.3 SECONDS, CPU UTILIZATION IS 99.23SCP> ...WARNING (SYMORB.SRC)...
> THE INPUT BASIS SET CONTAINS APPROXIMATE LINEAR DEPENDENCE.
> THE SMALLEST EIGENVALUE OF THE OVERLAP MATRIX IS 8.774659E-08
> THERE ARE 4 EIGENVALUES LESS THAN QMTTOL= 1.00E-06
> EIGENVECTORS BELOW -QMTTOL- ARE DROPPED FROM THE MO SPACE,
> IN ORDER TO ELIMINATE THE APPROXIMATE LINEAR DEPENDENCE.
> ...... END OF TWO-ELECTRON INTEGRALS .....
> CPU 0: STEP CPU TIME= 1.20 TOTAL CPU TIME= 119893.1 ( 1998.2 MIN)
> TOTAL WALL CLOCK TIME= 120824.6 SECONDS, CPU UTILIZATION IS 99.23SCP> ---------------------------
> RO-B3LYP SCF CALCULATION
> ---------------------------
> DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
> COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
> HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
>DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F
>DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302
> TO THE COARSE GRID NRAD0= 24, NLEB0= 110
> NONZERO BLOCKS
> ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
> * * * INITIATING DIIS PROCEDURE * * *
> 1 0 -989.0917601892 -989.0917601892 3.901538837 0.001326360 7033340737 109531694
> 2 1 -989.0920052851 -0.0002450959 0.081160739 0.000184231 7034396579 109441961
> 3 2 -989.0919991053 0.0000061798 0.012556644 0.000261877 7034420601 109440071
> 4 3 -989.0920128956 -0.0000137904 0.003532393 0.000047294 7034416162 109439964
> 5 4 -989.0920130955 -0.0000001998 0.000979243 0.000029102 7034416494 109439834
> 6 5 -989.0920132043 -0.0000001089 0.000377189 0.000006386 7034416606 109439855
> 7 6 -989.0920132096 -0.0000000053 0.000325102 0.000004649 7034416685 109439847
> 8 7 -989.0920132112 -0.0000000015 0.000091959 0.000001162 7034416613 109439858
> DFT CODE IS SWITCHING BACK TO THE FINE GRID
> * * * INITIATING DIIS PROCEDURE * * *
> 9 8 -989.0807476145 0.0112655967 3.868136026 0.001144858 7034416714 109439850
> 10 9 -989.0808435561 -0.0000959416 0.056728944 0.000133578 7033364918 109530432
> 11 10 -989.0808413000 0.0000022561 0.006365957 0.000204538 7033348101 109531623
> 12 11 -989.0808462322 -0.0000049322 0.001848841 0.000027919 7033341604 109531871
> 13 12 -989.0808463185 -0.0000000863 0.000926744 0.000027901 7033343281 109531860
> 14 13 -989.0808463734 -0.0000000549 0.000510660 0.000006421 7033342161 109531911
> 15 14 -989.0808463784 -0.0000000051 0.000105945 0.000002009 7033342723 109531894
> 16 15 -989.0808463787 -0.0000000003 0.000024005 0.000000731 7033342521 109531898
> 17 16 -989.0808463788 0.0000000000 0.000024516 0.000000211 7033342522 109531898
> ----------------
> ENERGY CONVERGED
> ----------------
> TIME TO FORM FOCK OPERATORS= 879.3 SECONDS ( 51.7 SEC/ITER)
> FOCK TIME ON FIRST ITERATION= 41.0, LAST ITERATION= 61.6
> TIME TO SOLVE SCF EQUATIONS= 63.9 SECONDS ( 3.8 SEC/ITER)
>FINAL RO-B3LYP ENERGY IS -989.0808463788 AFTER 17 ITERATIONS
> DFT EXCHANGE + CORRELATION ENERGY = -113.8633968659
> TOTAL ELECTRON NUMBER = 162.0002476941
> --------------------
> SPIN SZ = 0.000
> S-SQUARED = 0.000
> --------------------
>...... END OF ROHF CALCULATION ......
> CPU 0: STEP CPU TIME= 952.04 TOTAL CPU TIME= 120845.2 ( 2014.1 MIN)
> TOTAL WALL CLOCK TIME= 121784.8 SECONDS, CPU UTILIZATION IS 99.23SCBR> ..... END OF 1-ELECTRON GRADIENT ......
> CPU 0: STEP CPU TIME= 0.49 TOTAL CPU TIME= 120845.7 ( 2014.1 MIN)
> TOTAL WALL CLOCK TIME= 121785.3 SECONDS, CPU UTILIZATION IS 99.23SCBR> MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 3463031 WORDS.
> CPU 0: STEP CPU TIME= 158.98 TOTAL CPU TIME= 121004.6 ( 2016.7 MIN)
> TOTAL WALL CLOCK TIME= 121944.8 SECONDS, CPU UTILIZATION IS 99.23SCBR> ...... END OF 2-ELECTRON GRADIENT ......
> CPU 0: STEP CPU TIME= 94.62 TOTAL CPU TIME= 121099.3 ( 2018.3 MIN)
> TOTAL WALL CLOCK TIME= 122039.9 SECONDS, CPU UTILIZATION IS 99.23SCP> NSERCH=100 ENERGY= -989.0808464
> -----------------------
> GRADIENT (HARTREE/BOHR)
> -----------------------
> ATOM ZNUC DE/DX DE/DY DE/DZ
> --------------------------------------------------------------
> 1 H 1.0 -0.0005249 0.0003458 0.0001860
> 2 C 6.0 -0.0004915 0.0004304 0.0004995
> 3 C 6.0 -0.0001174 -0.0002618 -0.0001516
> 4 C 6.0 0.0006410 0.0014097 -0.0000390
> 5 C 6.0 -0.0007630 0.0004524 0.0000192
> 6 C 6.0 -0.0004179 0.0001451 0.0001090
> 7 C 6.0 0.0001618 -0.0010304 -0.0002585
> 8 H 1.0 -0.0000259 0.0003551 -0.0000339
> 9 H 1.0 0.0001524 -0.0000872 -0.0001365
> 10 C 6.0 -0.0005369 0.0005158 0.0001793
> 11 C 6.0 0.0006082 0.0017679 -0.0006991
> 12 C 6.0 0.0003219 -0.0003260 0.0003675
> 13 C 6.0 -0.0008054 -0.0011972 0.0003958
> 14 C 6.0 0.0001511 0.0015549 -0.0008717
> 15 C 6.0 0.0012037 -0.0004722 0.0005969
> 16 C 6.0 -0.0014160 -0.0011085 0.0003490
> 17 H 1.0 -0.0000829 -0.0002954 -0.0002439
> 18 H 1.0 0.0001119 -0.0000666 0.0000423
> 19 C 6.0 0.0010956 -0.0012274 -0.0010086
> 20 C 6.0 0.0004632 0.0001816 0.0002076
> 21 C 6.0 -0.0010119 0.0001737 -0.0000830
> 22 C 6.0 0.0008603 0.0005329 -0.0003061
> 23 C 6.0 -0.0000778 -0.0006730 -0.0001271
> 24 C 6.0 0.0000753 0.0015732 0.0007202
> 25 H 1.0 -0.0006905 -0.0001624 -0.0002724
> 26 H 1.0 0.0005277 0.0007283 0.0001689
> 27 C 6.0 0.0002055 -0.0008163 -0.0004650
> 28 H 1.0 0.0001135 -0.0000394 0.0000449
> 29 H 1.0 -0.0003747 0.0000765 0.0005820
> 30 N 7.0 0.0005428 -0.0007820 -0.0002750
> 31 N 7.0 0.0001065 -0.0031424 0.0004040
> 32 H 1.0 -0.0000452 0.0000659 -0.0001494
> 33 H 1.0 0.0004968 -0.0004500 0.0000217
> 34 N 7.0 -0.0003740 0.0002290 0.0001892
> 35 N 7.0 -0.0002526 -0.0005692 0.0000690
> 36 H 1.0 -0.0000906 0.0001514 0.0001904
> 37 H 1.0 -0.0000614 0.0019126 -0.0002930
> 38 H 1.0 0.0003212 0.0001054 0.0000711
> MAXIMUM GRADIENT = 0.0031424 RMS GRADIENT = 0.0006651
>NSERCH: 100 E= -989.0808463788 GRAD. MAX= 0.0031424 R.M.S.= 0.0006651
> HESSIAN UPDATED USING THE BFGS FORMULA
> ACTUAL ENERGY CHANGE WAS 0.0000370771
> PREDICTED ENERGY CHANGE WAS -0.0000284713 RATIO= -1.302
> MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
> NR STEP HAS LENGTH = 36.053474
> TRIM/QA LAMBDA FOR NON-TS MODES = -0.00429369
> TRIM/QA STEP HAS LENGTH = 0.050000
> RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000
> ***** FAILURE TO LOCATE STATIONARY POINT, TOO MANY STEPS TAKEN *****
> UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR RESTART
> **** THE GEOMETRY SEARCH IS NOT CONVERGED! ****
>THE NEXT PREDICTED SET OF COORDINATES FOLLOWS. THEIR
> ENERGY AND GRADIENT IS UNKNOWN. YOU MAY PREFER TO RESTART
> WITH SOME OTHER COORDINATES THAN THESE.
>YOU SHOULD RESTART "OPTIMIZE" RUNS WITH THE COORDINATES
> WHOSE ENERGY IS LOWEST. RESTART "SADPOINT" RUNS WITH THE
> COORDINATES WHOSE RMS GRADIENT IS SMALLEST. THESE ARE NOT
> ALWAYS THE LAST POINT COMPUTED!
> COORDINATES OF ALL ATOMS ARE (ANGS)
> ATOM CHARGE X Y Z
> ------------------------------------------------------------
> H 1.0 17.6245580435 -16.4873361536 0.6820544997
> C 6.0 20.2042834426 -16.4458003110 1.9383123100
> C 6.0 21.5466970493 -16.7643064712 1.7819903327
> C 6.0 22.4251373867 -15.7466767305 1.3930359712
> C 6.0 21.9201320470 -14.4439372627 1.1684547250
> C 6.0 20.5766034256 -14.1138962340 1.3370474961
> C 6.0 19.7042669534 -15.1352973232 1.7302011839
> H 1.0 21.9133674776 -17.7690672870 1.9636515500
> H 1.0 20.2037342723 -13.1125684344 1.1446876176
> C 6.0 24.1178022510 -14.5547853291 0.8072812112
> C 6.0 27.0230502537 -12.5508173710 -0.5563027914
> C 6.0 25.7180505947 -12.9519755342 -0.2742735263
> C 6.0 25.4760489520 -14.1102341626 0.4804158835
> C 6.0 26.5689663821 -14.8646566487 0.9361922612
> C 6.0 27.8699014006 -14.4607047152 0.6534252044
> C 6.0 28.1033973464 -13.3006200933 -0.0897850980
> H 1.0 27.1940492806 -11.6571245905 -1.1488527698
> H 1.0 28.7063510012 -15.0498312424 1.0169402736
> C 6.0 17.2838591904 -15.6974338635 1.3436352607
> C 6.0 15.9223622714 -15.5232611646 1.5535011598
> C 6.0 15.5133533825 -14.4926664694 2.4064418307
> C 6.0 16.4862560890 -13.6554569991 3.0011271873
> C 6.0 17.8543953292 -13.8158063637 2.7844772780
> C 6.0 18.2583216420 -14.8638668266 1.9508001897
> H 1.0 15.1902895264 -16.1657729024 1.0763142275
> H 1.0 18.5914315566 -13.1875197175 3.2757393996
> C 6.0 14.4293799255 -13.1197092005 3.6351555331
> H 1.0 19.5097752219 -17.2142686603 2.2618056111
> H 1.0 13.6485789066 -12.5850467299 4.1589257118
> N 7.0 23.7884716082 -15.7779261412 1.1672935250
> N 7.0 23.0238493099 -13.7085426535 0.7789523091
> H 1.0 26.3742494703 -15.7604072064 1.5141350141
> H 1.0 24.8899623203 -12.3737001495 -0.6731857365
> N 7.0 14.2397453489 -14.1253188742 2.8227815671
> N 7.0 15.7547176361 -12.7793097178 3.7852769171
> H 1.0 29.1190472293 -12.9867578224 -0.3087223075
> H 1.0 23.0511250149 -12.7145592311 0.6144632767
> H 1.0 16.1169614601 -12.0426534120 4.3686357109
>...
>...
>....
>there are bunch of outputs after this about spin, etc which i'm not interested in for now.
>Thanks you again,
>
>
>
[ This message was edited on Sat Feb 21 '15 at 10:39pm by the author ]
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