From owner-chemistry@ccl.net Sun Sep 22 14:42:00 2013 From: "Bradley Welch bwelch5]*[slu.edu" To: CCL Subject: CCL: Odd GAMESS output Message-Id: <-49190-130922144044-8392-jzH79cVQA0NPlqKILvnLjA_-_server.ccl.net> X-Original-From: "Bradley Welch" Date: Sun, 22 Sep 2013 14:40:43 -0400 Sent to CCL by: "Bradley Welch" [bwelch5|slu.edu] Dear all, I'm attempting to get the single point energy of an organometallic dimer with GAMESS. I'm using def2-SVP for C,H,N etc., and it's associated pseudopotential for the Pt in the system. I'm using M06L with the D3 correction of grimme on gamess. I've done this calculation previously on another package without the correction and it successfully completed. I'm doing it with GAMESS since it has the grimme corrections. I'm running the calculation right now and I'm getting some very odd output, which makes me think gamess generated a very large number that it cannot handle. Has anyone seen such an output before? NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 NaN NaN 0.000000000 NaN 0.000000000 1.000000000 080026202145 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 2 1 0 NaN NaN 0.000000000 NaN 080026202145 "dimer12.out" 3909L, 164567C 3909, Here is my input $SYSTEM MWORDS=250 $END $CONTRL RUNTYP=Energy DFTTYP=M06-L MAXIT=200 $END $GUESS guess=HCORE $END $SCF dirscf=.t. DIIS=.t. damp=.t. $end $DFT DC=.t. IDCVER=3 $END $CONTRL SCFTYP=RHF ISPHER=1 $END $CONTRL ICHARG=0 PP=READ MULT=1 $END $CONTRL COORD=UNIQUE $END $DATA Pt2C76N8H94O10Br2 C1 PLATINUM 78.0 0.4759850000 1.4347140000 3.7752460000 S 2 1 16.559563000 -0.53808800717 2 13.892440000 0.91402161377 S 1 1 5.8531044732 1.0000000 S 1 1 1.2498640609 1.0000000 S 1 1 0.55606439459 1.0000000 S 1 1 0.13793093812 1.0000000 S 1 1 0.48989034059E-01 1.0000000 P 4 1 8.1000000000 0.72955608128 2 7.2000000000 -0.95441807252 3 1.5588402917 0.57140490320 4 0.73230402180 0.49508234268 P 1 1 0.30270484669 1.0000000 P 1 1 0.50000000000E-01 1.0000000 D 4 1 4.6299536825 -0.87774450596E-01 2 2.1980241252 0.21158360681 3 0.93629991261 0.46533857641 4 0.37160028160 0.41129165525 D 1 1 0.13155928617 1.0000000 F 1 1 0.6681300 1.0000000 BROMINE 35.0 -2.5421460000 -0.2362010000 -2.8402650000 S 6 1 113286.3877600 0.14283037779E-02 2 17009.6263030 0.10950417496E-01 3 3870.1842567 0.54421006604E-01 4 1093.0357227 0.19047907695 5 356.39721797 0.39024642737 6 123.12539643 0.30814432514 S 3 1 236.74084007 -0.11228065671 2 28.468661070 0.64775962312 3 11.883443722 0.44235575986 S 3 1 21.269633312 -0.22642576323 2 3.6129226841 0.73823712008 3 1.6626648969 0.42683868694 S 1 1 0.34823793232 1.0000000 S 1 1 0.13019031394 1.0000000 P 5 1 1560.2801881 0.87166669072E-02 2 368.47859205 0.66243637420E-01 3 117.22978849 0.26495610385 4 42.648909248 0.53839160587 5 16.087225096 0.36579387888 P 3 1 8.6352810058 0.34248787366 2 3.5613665502 0.57500678213 3 1.5292626609 0.24330394172 P 1 1 0.53064294848 1.0000000 P 1 1 0.15702758965 1.0000000 D 4 1 104.85518642 0.22650147581D-01 2 30.281143688 0.13455483230 3 10.651394267 0.36474454537 4 3.8699456233 0.49044587056 D 1 1 1.3240876762 1.0000000 D 1 1 0.3890000 1.0000000 CARBON 6.0 1.6773200000 2.8266680000 4.6686310000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 1.1227370000 3.4821670000 5.1449470000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 2.2093970000 3.2857940000 3.9850620000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 2.2766640000 2.3841370000 5.3031140000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 -0.6835070000 -0.4121070000 -5.5321820000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -0.0261060000 0.6803920000 6.1521210000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -1.5566640000 -0.6140120000 -5.9266880000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -0.6185030000 0.5503980000 -5.3594720000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 NITROGEN 7.0 -0.7814010000 0.0193610000 2.7379120000 S 5 1 1712.8415853 -0.53934125305E-02 2 257.64812677 -0.40221581118E-01 3 58.458245853 -0.17931144990 4 16.198367905 -0.46376317823 5 5.0052600809 -0.44171422662 S 1 1 0.58731856571 1.0000000 S 1 1 0.18764592253 1.0000000 P 3 1 13.571470233 -0.40072398852E-01 2 2.9257372874 -0.21807045028 3 0.79927750754 -0.51294466049 P 1 1 0.21954348034 1.0000000 D 1 1 1.0000000 1.0000000 CARBON 6.0 1.1624310000 1.1727080000 -3.2087750000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 0.8638020000 1.4354610000 -4.0723260000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 1.9739230000 2.0467070000 -2.4961180000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 CARBON 6.0 -2.3813940000 -1.6926820000 1.2398780000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 2.9334860000 2.2707380000 -0.7290190000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 -1.9757200000 -0.4729550000 0.7235650000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -2.2444050000 -0.2212660000 -0.1527120000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 -1.1736690000 0.3899810000 1.4762180000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 CARBON 6.0 -0.7044640000 1.6816190000 0.9962650000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 CARBON 6.0 -1.0499110000 2.2126560000 -0.2236140000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -1.5902470000 1.7065110000 -0.8217370000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 -0.6184170000 3.4683380000 -0.5908510000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -0.8761840000 3.8361920000 -1.4271320000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 0.1984140000 4.1957490000 0.2763360000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 CARBON 6.0 0.5465370000 3.5983320000 1.4889440000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 1.1143110000 4.0712870000 2.0852490000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 NITROGEN 7.0 0.1041470000 2.3675420000 1.8489090000 S 5 1 1712.8415853 -0.53934125305E-02 2 257.64812677 -0.40221581118E-01 3 58.458245853 -0.17931144990 4 16.198367905 -0.46376317823 5 5.0052600809 -0.44171422662 S 1 1 0.58731856571 1.0000000 S 1 1 0.18764592253 1.0000000 P 3 1 13.571470233 -0.40072398852E-01 2 2.9257372874 -0.21807045028 3 0.79927750754 -0.51294466049 P 1 1 0.21954348034 1.0000000 D 1 1 1.0000000 1.0000000 CARBON 6.0 2.2659410000 3.3300470000 -3.1451440000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 OXYGEN 8.0 1.8661930000 3.6370530000 -4.2523080000 S 5 1 2266.1767785 -0.53431809926E-02 2 340.87010191 -0.39890039230E-01 3 77.363135167 -0.17853911985 4 21.479644940 -0.46427684959 5 6.6589433124 -0.44309745172 S 1 1 0.80975975668 1.0000000 S 1 1 0.25530772234 1.0000000 P 3 1 17.721504317 0.43394573193E-01 2 3.8635505440 0.23094120765 3 1.0480920883 0.51375311064 P 1 1 0.27641544411 1.0000000 D 1 1 1.2000000 1.0000000 OXYGEN 8.0 3.0225530000 4.1072430000 -2.3724930000 S 5 1 2266.1767785 -0.53431809926E-02 2 340.87010191 -0.39890039230E-01 3 77.363135167 -0.17853911985 4 21.479644940 -0.46427684959 5 6.6589433124 -0.44309745172 S 1 1 0.80975975668 1.0000000 S 1 1 0.25530772234 1.0000000 P 3 1 17.721504317 0.43394573193E-01 2 3.8635505440 0.23094120765 3 1.0480920883 0.51375311064 P 1 1 0.27641544411 1.0000000 D 1 1 1.2000000 1.0000000 CARBON 6.0 3.3577650000 5.3988810000 -2.9524360000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 3.9343400000 5.2827160000 -3.7487210000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 2.5359220000 5.8801330000 -3.2251370000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 4.0893960000 6.1733100000 -1.8834510000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 4.3392590000 7.0556070000 -2.2325070000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 3.5071550000 6.2839430000 -1.1035280000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 4.8979100000 5.6865260000 -1.6216580000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 NITROGEN 7.0 0.6791020000 5.4873870000 0.0581760000 S 5 1 1712.8415853 -0.53934125305E-02 2 257.64812677 -0.40221581118E-01 3 58.458245853 -0.17931144990 4 16.198367905 -0.46376317823 5 5.0052600809 -0.44171422662 S 1 1 0.58731856571 1.0000000 S 1 1 0.18764592253 1.0000000 P 3 1 13.571470233 -0.40072398852E-01 2 2.9257372874 -0.21807045028 3 0.79927750754 -0.51294466049 P 1 1 0.21954348034 1.0000000 D 1 1 1.0000000 1.0000000 HYDROGEN 1.0 1.1491370000 5.8469430000 0.7090210000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 0.5028190000 6.2341580000 -1.0271710000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 OXYGEN 8.0 -0.0917760000 5.9243860000 -2.0198010000 S 5 1 2266.1767785 -0.53431809926E-02 2 340.87010191 -0.39890039230E-01 3 77.363135167 -0.17853911985 4 21.479644940 -0.46427684959 5 6.6589433124 -0.44309745172 S 1 1 0.80975975668 1.0000000 S 1 1 0.25530772234 1.0000000 P 3 1 17.721504317 0.43394573193E-01 2 3.8635505440 0.23094120765 3 1.0480920883 0.51375311064 P 1 1 0.27641544411 1.0000000 D 1 1 1.2000000 1.0000000 OXYGEN 8.0 1.0539670000 7.4428220000 -0.8671870000 S 5 1 2266.1767785 -0.53431809926E-02 2 340.87010191 -0.39890039230E-01 3 77.363135167 -0.17853911985 4 21.479644940 -0.46427684959 5 6.6589433124 -0.44309745172 S 1 1 0.80975975668 1.0000000 S 1 1 0.25530772234 1.0000000 P 3 1 17.721504317 0.43394573193E-01 2 3.8635505440 0.23094120765 3 1.0480920883 0.51375311064 P 1 1 0.27641544411 1.0000000 D 1 1 1.2000000 1.0000000 CARBON 6.0 0.9248970000 8.3914980000 -1.9507170000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -0.0261690000 8.6348900000 -2.0761590000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 1.2569200000 7.9904540000 -2.7924520000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 1.7320420000 9.6112240000 -1.6052960000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 1.6677170000 10.2639580000 -2.3361330000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 2.6697040000 9.3595350000 -1.4762180000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 1.3845500000 10.0095030000 -0.7799230000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 -1.2247000000 2.3371180000 4.6431790000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -1.9622350000 1.6760870000 4.6577230000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -1.0154200000 2.5749780000 5.5794500000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 -1.6732280000 3.5197830000 3.9523380000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 CARBON 6.0 -1.1737570000 4.7793370000 4.2650340000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -0.5114660000 4.8733750000 4.9395130000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 -1.6427200000 5.8994940000 3.5887370000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -1.3024180000 6.7596640000 3.8032610000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 -2.6121990000 5.7612030000 2.6015620000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 CARBON 6.0 -3.1112080000 4.5027550000 2.2906830000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -3.7734990000 4.4087170000 1.6162040000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 -2.6419540000 3.3812150000 2.9651620000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -2.9833020000 2.5196620000 2.7524560000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 -3.2237290000 7.0002900000 1.9725330000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -3.2715900000 6.8868920000 0.9889930000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -2.6549240000 7.7885490000 2.1634230000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 -4.6260180000 7.2270880000 2.5342960000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 OXYGEN 8.0 -5.5601660000 6.4388290000 2.2706850000 S 5 1 2266.1767785 -0.53431809926E-02 2 340.87010191 -0.39890039230E-01 3 77.363135167 -0.17853911985 4 21.479644940 -0.46427684959 5 6.6589433124 -0.44309745172 S 1 1 0.80975975668 1.0000000 S 1 1 0.25530772234 1.0000000 P 3 1 17.721504317 0.43394573193E-01 2 3.8635505440 0.23094120765 3 1.0480920883 0.51375311064 P 1 1 0.27641544411 1.0000000 D 1 1 1.2000000 1.0000000 NITROGEN 7.0 -4.8014160000 8.2338460000 3.3633050000 S 5 1 1712.8415853 -0.53934125305E-02 2 257.64812677 -0.40221581118E-01 3 58.458245853 -0.17931144990 4 16.198367905 -0.46376317823 5 5.0052600809 -0.44171422662 S 1 1 0.58731856571 1.0000000 S 1 1 0.18764592253 1.0000000 P 3 1 13.571470233 -0.40072398852E-01 2 2.9257372874 -0.21807045028 3 0.79927750754 -0.51294466049 P 1 1 0.21954348034 1.0000000 D 1 1 1.0000000 1.0000000 HYDROGEN 1.0 -4.1353820000 8.7953080000 3.4887470000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 -6.0464620000 8.4634090000 4.0868700000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -5.8390520000 8.8284970000 4.9831450000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -6.5137650000 7.6004730000 4.2123120000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 -6.9837330000 9.4425090000 3.3451250000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 CARBON 6.0 -7.4663640000 9.1382690000 2.0779770000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -7.1935560000 8.3361810000 1.6471100000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 -8.3466760000 10.0039710000 1.4416760000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -8.6766830000 9.7965340000 0.5763070000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 -8.7451110000 11.1766790000 2.0725230000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 CARBON 6.0 -8.2624790000 11.4836850000 3.3396710000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -8.5355790000 12.2857720000 3.7723550000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 -7.3821670000 10.6152170000 3.9759720000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -7.0524530000 10.8254190000 4.8431590000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 -9.7337310000 12.1142920000 1.3453220000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 CARBON 6.0 -9.8237900000 13.4944360000 2.0561610000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -10.0950100000 13.3644420000 2.9887960000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -10.4831320000 14.0558970000 1.5980240000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -8.9462200000 13.9342010000 2.0288910000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 -11.1532020000 11.4947480000 1.4507660000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -11.1532650000 10.6069200000 1.0380790000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -11.7965870000 12.0700380000 0.9871750000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -11.4058150000 11.4145390000 2.3943090000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 -9.3188370000 12.2940700000 -0.0545400000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -9.2570410000 11.4173050000 -0.4908610000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -8.4450370000 12.7366010000 -0.0818100000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -9.9797350000 12.8444680000 -0.5217670000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 PLATINUM 78.0 -0.4759850000 -1.4347140000 -3.7752460000 S 2 1 16.559563000 -0.53808800717 2 13.892440000 0.91402161377 S 1 1 5.8531044732 1.0000000 S 1 1 1.2498640609 1.0000000 S 1 1 0.55606439459 1.0000000 S 1 1 0.13793093812 1.0000000 S 1 1 0.48989034059E-01 1.0000000 P 4 1 8.1000000000 0.72955608128 2 7.2000000000 -0.95441807252 3 1.5588402917 0.57140490320 4 0.73230402180 0.49508234268 P 1 1 0.30270484669 1.0000000 P 1 1 0.50000000000E-01 1.0000000 D 4 1 4.6299536825 -0.87774450596E-01 2 2.1980241252 0.21158360681 3 0.93629991261 0.46533857641 4 0.37160028160 0.41129165525 D 1 1 0.13155928617 1.0000000 F 1 1 0.6681300 1.0000000 BROMINE 35.0 -2.5421460000 -0.2362010000 -2.8402650000 S 6 1 113286.3877600 0.14283037779E-02 2 17009.6263030 0.10950417496E-01 3 3870.1842567 0.54421006604E-01 4 1093.0357227 0.19047907695 5 356.39721797 0.39024642737 6 123.12539643 0.30814432514 S 3 1 236.74084007 -0.11228065671 2 28.468661070 0.64775962312 3 11.883443722 0.44235575986 S 3 1 21.269633312 -0.22642576323 2 3.6129226841 0.73823712008 3 1.6626648969 0.42683868694 S 1 1 0.34823793232 1.0000000 S 1 1 0.13019031394 1.0000000 P 5 1 1560.2801881 0.87166669072E-02 2 368.47859205 0.66243637420E-01 3 117.22978849 0.26495610385 4 42.648909248 0.53839160587 5 16.087225096 0.36579387888 P 3 1 8.6352810058 0.34248787366 2 3.5613665502 0.57500678213 3 1.5292626609 0.24330394172 P 1 1 0.53064294848 1.0000000 P 1 1 0.15702758965 1.0000000 D 4 1 104.85518642 0.22650147581D-01 2 30.281143688 0.13455483230 3 10.651394267 0.36474454537 4 3.8699456233 0.49044587056 D 1 1 1.3240876762 1.0000000 D 1 1 0.3890000 1.0000000 CARBON 6.0 -1.6773200000 -2.8266680000 -4.6686310000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -1.1227370000 -3.4821670000 -5.1449470000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -2.2093970000 -3.2857940000 -3.9850620000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -2.2766640000 -2.3841370000 -5.3031140000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 -0.6835070000 -0.4121070000 -5.5321820000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 0.0261060000 -0.6803920000 -6.1521210000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -1.5566640000 -0.6140120000 -5.9266880000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -0.6185030000 0.5503980000 -5.3594720000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 NITROGEN 7.0 0.7814010000 -0.0193610000 -2.7379120000 S 5 1 1712.8415853 -0.53934125305E-02 2 257.64812677 -0.40221581118E-01 3 58.458245853 -0.17931144990 4 16.198367905 -0.46376317823 5 5.0052600809 -0.44171422662 S 1 1 0.58731856571 1.0000000 S 1 1 0.18764592253 1.0000000 P 3 1 13.571470233 -0.40072398852E-01 2 2.9257372874 -0.21807045028 3 0.79927750754 -0.51294466049 P 1 1 0.21954348034 1.0000000 D 1 1 1.0000000 1.0000000 CARBON 6.0 1.1624310000 1.1727080000 -3.2087750000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 0.8638020000 1.4354610000 -4.0723260000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 1.9739230000 2.0467070000 -2.4961180000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 CARBON 6.0 2.3813940000 1.6926820000 -1.2398780000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 2.9334860000 2.2707380000 -0.7290190000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 1.9757200000 0.4729550000 -0.7235650000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 2.2444050000 0.2212660000 0.1527120000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 1.1736690000 -0.3899810000 -1.4762180000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 CARBON 6.0 0.7044640000 -1.6816190000 -0.9962650000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 CARBON 6.0 1.0499110000 -2.2126560000 0.2236140000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 1.5902470000 -1.7065110000 0.8217370000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 0.6184170000 -3.4683380000 0.5908510000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 0.8761840000 -3.8361920000 1.4271320000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 -0.1984140000 -4.1957490000 -0.2763360000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 CARBON 6.0 -0.5465370000 -3.5983320000 -1.4889440000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -1.1143110000 -4.0712870000 -2.0852490000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 NITROGEN 7.0 -0.1041470000 -2.3675420000 -1.8489090000 S 5 1 1712.8415853 -0.53934125305E-02 2 257.64812677 -0.40221581118E-01 3 58.458245853 -0.17931144990 4 16.198367905 -0.46376317823 5 5.0052600809 -0.44171422662 S 1 1 0.58731856571 1.0000000 S 1 1 0.18764592253 1.0000000 P 3 1 13.571470233 -0.40072398852E-01 2 2.9257372874 -0.21807045028 3 0.79927750754 -0.51294466049 P 1 1 0.21954348034 1.0000000 D 1 1 1.0000000 1.0000000 CARBON 6.0 2.2659410000 3.3300470000 -3.1451440000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 OXYGEN 8.0 1.8661930000 3.6370530000 -4.2523080000 S 5 1 2266.1767785 -0.53431809926E-02 2 340.87010191 -0.39890039230E-01 3 77.363135167 -0.17853911985 4 21.479644940 -0.46427684959 5 6.6589433124 -0.44309745172 S 1 1 0.80975975668 1.0000000 S 1 1 0.25530772234 1.0000000 P 3 1 17.721504317 0.43394573193E-01 2 3.8635505440 0.23094120765 3 1.0480920883 0.51375311064 P 1 1 0.27641544411 1.0000000 D 1 1 1.2000000 1.0000000 OXYGEN 8.0 3.0225530000 4.1072430000 -2.3724930000 S 5 1 2266.1767785 -0.53431809926E-02 2 340.87010191 -0.39890039230E-01 3 77.363135167 -0.17853911985 4 21.479644940 -0.46427684959 5 6.6589433124 -0.44309745172 S 1 1 0.80975975668 1.0000000 S 1 1 0.25530772234 1.0000000 P 3 1 17.721504317 0.43394573193E-01 2 3.8635505440 0.23094120765 3 1.0480920883 0.51375311064 P 1 1 0.27641544411 1.0000000 D 1 1 1.2000000 1.0000000 CARBON 6.0 3.3577650000 5.3988810000 -2.9524360000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 3.9343400000 5.2827160000 -3.7487210000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 2.5359220000 5.8801330000 -3.2251370000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 4.0893960000 6.1733100000 -1.8834510000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 4.3392590000 7.0556070000 -2.2325070000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 3.5071550000 6.2839430000 -1.1035280000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 4.8979100000 5.6865260000 -1.6216580000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 NITROGEN 7.0 -0.6791020000 -5.4873870000 -0.0581760000 S 5 1 1712.8415853 -0.53934125305E-02 2 257.64812677 -0.40221581118E-01 3 58.458245853 -0.17931144990 4 16.198367905 -0.46376317823 5 5.0052600809 -0.44171422662 S 1 1 0.58731856571 1.0000000 S 1 1 0.18764592253 1.0000000 P 3 1 13.571470233 -0.40072398852E-01 2 2.9257372874 -0.21807045028 3 0.79927750754 -0.51294466049 P 1 1 0.21954348034 1.0000000 D 1 1 1.0000000 1.0000000 HYDROGEN 1.0 -1.1491370000 -5.8469430000 -0.7090210000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 -0.5028190000 -6.2341580000 1.0271710000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 OXYGEN 8.0 0.0917760000 -5.9243860000 2.0198010000 S 5 1 2266.1767785 -0.53431809926E-02 2 340.87010191 -0.39890039230E-01 3 77.363135167 -0.17853911985 4 21.479644940 -0.46427684959 5 6.6589433124 -0.44309745172 S 1 1 0.80975975668 1.0000000 S 1 1 0.25530772234 1.0000000 P 3 1 17.721504317 0.43394573193E-01 2 3.8635505440 0.23094120765 3 1.0480920883 0.51375311064 P 1 1 0.27641544411 1.0000000 D 1 1 1.2000000 1.0000000 OXYGEN 8.0 -1.0539670000 -7.4428220000 0.8671870000 S 5 1 2266.1767785 -0.53431809926E-02 2 340.87010191 -0.39890039230E-01 3 77.363135167 -0.17853911985 4 21.479644940 -0.46427684959 5 6.6589433124 -0.44309745172 S 1 1 0.80975975668 1.0000000 S 1 1 0.25530772234 1.0000000 P 3 1 17.721504317 0.43394573193E-01 2 3.8635505440 0.23094120765 3 1.0480920883 0.51375311064 P 1 1 0.27641544411 1.0000000 D 1 1 1.2000000 1.0000000 CARBON 6.0 -0.9248970000 -8.3914980000 1.9507170000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 0.0261690000 -8.6348900000 2.0761590000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -1.2569200000 -7.9904540000 2.7924520000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 -1.7320420000 -9.6112240000 1.6052960000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -1.6677170000 -10.2639580000 2.3361330000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -2.6697040000 -9.3595350000 1.4762180000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 -1.3845500000 -10.0095030000 0.7799230000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 1.2247000000 -2.3371180000 -4.6431790000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 1.9622350000 -1.6760870000 -4.6577230000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 1.0154200000 -2.5749780000 -5.5794500000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 1.6732280000 -3.5197830000 -3.9523380000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 CARBON 6.0 1.1737570000 -4.7793370000 -4.2650340000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 0.5114660000 -4.8733750000 -4.9395130000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 1.6427200000 -5.8994940000 -3.5887370000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 1.3024180000 -6.7596640000 -3.8032610000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 2.6121990000 -5.7612030000 -2.6015620000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 CARBON 6.0 3.1112080000 -4.5027550000 -2.2906830000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 3.7734990000 -4.4087170000 -1.6162040000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 2.6419540000 -3.3812150000 -2.9651620000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 2.9833020000 -2.5196620000 -2.7524560000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 3.2237290000 -7.0002900000 -1.9725330000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 3.2715900000 -6.8868920000 -0.9889930000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 2.6549240000 -7.7885490000 -2.1634230000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 4.6260180000 -7.2270880000 -2.5342960000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 OXYGEN 8.0 5.5601660000 -6.4388290000 -2.2706850000 S 5 1 2266.1767785 -0.53431809926E-02 2 340.87010191 -0.39890039230E-01 3 77.363135167 -0.17853911985 4 21.479644940 -0.46427684959 5 6.6589433124 -0.44309745172 S 1 1 0.80975975668 1.0000000 S 1 1 0.25530772234 1.0000000 P 3 1 17.721504317 0.43394573193E-01 2 3.8635505440 0.23094120765 3 1.0480920883 0.51375311064 P 1 1 0.27641544411 1.0000000 D 1 1 1.2000000 1.0000000 NITROGEN 7.0 4.8014160000 -8.2338460000 -3.3633050000 S 5 1 1712.8415853 -0.53934125305E-02 2 257.64812677 -0.40221581118E-01 3 58.458245853 -0.17931144990 4 16.198367905 -0.46376317823 5 5.0052600809 -0.44171422662 S 1 1 0.58731856571 1.0000000 S 1 1 0.18764592253 1.0000000 P 3 1 13.571470233 -0.40072398852E-01 2 2.9257372874 -0.21807045028 3 0.79927750754 -0.51294466049 P 1 1 0.21954348034 1.0000000 D 1 1 1.0000000 1.0000000 HYDROGEN 1.0 4.1353820000 -8.7953080000 -3.4887470000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 6.0464620000 -8.4634090000 -4.0868700000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 5.8390520000 -8.8284970000 -4.9831450000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 6.5137650000 -7.6004730000 -4.2123120000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 6.9837330000 -9.4425090000 -3.3451250000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 CARBON 6.0 7.4663640000 -9.1382690000 -2.0779770000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 7.1935560000 -8.3361810000 -1.6471100000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 8.3466760000 -10.0039710000 -1.4416760000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 8.6766830000 -9.7965340000 -0.5763070000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 8.7451110000 -11.1766790000 -2.0725230000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 CARBON 6.0 8.2624790000 -11.4836850000 -3.3396710000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 8.5355790000 -12.2857720000 -3.7723550000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 7.3821670000 -10.6152170000 -3.9759720000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 7.0524530000 -10.8254190000 -4.8431590000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 9.7337310000 -12.1142920000 -1.3453220000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 CARBON 6.0 9.8237900000 -13.4944360000 -2.0561610000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 10.0950100000 -13.3644420000 -2.9887960000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 10.4831320000 -14.0558970000 -1.5980240000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 8.9462200000 -13.9342010000 -2.0288910000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 11.1532020000 -11.4947480000 -1.4507660000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 11.1532650000 -10.6069200000 -1.0380790000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 11.7965870000 -12.0700380000 -0.9871750000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 11.4058150000 -11.4145390000 -2.3943090000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 CARBON 6.0 9.3188370000 -12.2940700000 0.0545400000 S 5 1 1238.4016938 0.54568832082E-02 2 186.29004992 0.40638409211E-01 3 42.251176346 0.18025593888 4 11.676557932 0.46315121755 5 3.5930506482 0.44087173314 S 1 1 0.40245147363 1.0000000 S 1 1 0.13090182668 1.0000000 P 3 1 9.4680970621 0.38387871728E-01 2 2.0103545142 0.21117025112 3 0.54771004707 0.51328172114 P 1 1 0.15268613795 1.0000000 D 1 1 0.8000000 1.0000000 HYDROGEN 1.0 9.2570410000 -11.4173050000 0.4908610000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 8.4450370000 -12.7366010000 0.0818100000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 HYDROGEN 1.0 9.9797350000 -12.8444680000 0.5217670000 S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 $END $ECP PT-ECP GEN 60 3 1 ----- f-ul potential ----- 24.31437573 2 3.30956857 3 ----- s-ul potential ----- 579.22386092 2 13.42865130 29.66949062 2 6.71432560 -24.31437573 2 3.30956857 3 ----- p-ul potential ----- 280.86077422 2 10.36594420 26.74538204 2 5.18297210 -24.31437573 2 3.30956857 3 ----- d-ul potential ----- 120.39644429 2 7.60047949 15.81092058 2 3.80023974 -24.31437573 2 3.30956857 BR NONE C NONE H NONE H NONE H NONE C NONE H NONE H NONE H NONE N NONE C NONE H NONE C NONE C NONE H NONE C NONE H NONE C NONE C NONE C NONE H NONE C NONE H NONE C NONE C NONE H NONE N NONE C NONE O NONE O NONE C NONE H NONE H NONE C NONE H NONE H NONE H NONE N NONE H NONE C NONE O NONE O NONE C NONE H NONE H NONE C NONE H NONE H NONE H NONE C NONE H NONE H NONE C NONE C NONE H NONE C NONE H NONE C NONE C NONE H NONE C NONE H NONE C NONE H NONE H NONE C NONE O NONE N NONE H NONE C NONE H NONE H NONE C NONE C NONE H NONE C NONE H NONE C NONE C NONE H NONE C NONE H NONE C NONE C NONE H NONE H NONE H NONE C NONE H NONE H NONE H NONE C NONE H NONE H NONE H NONE PT-ECP GEN BR NONE C NONE H NONE H NONE H NONE C NONE H NONE H NONE H NONE N NONE C NONE H NONE C NONE C NONE H NONE C NONE H NONE C NONE C NONE C NONE H NONE C NONE H NONE C NONE C NONE H NONE N NONE C NONE O NONE O NONE C NONE H NONE H NONE C NONE H NONE H NONE H NONE N NONE H NONE C NONE O NONE O NONE C NONE H NONE H NONE C NONE H NONE H NONE H NONE C NONE H NONE H NONE C NONE C NONE H NONE C NONE H NONE C NONE C NONE H NONE C NONE H NONE C NONE H NONE H NONE C NONE O NONE N NONE H NONE C NONE H NONE H NONE C NONE C NONE H NONE C NONE H NONE C NONE C NONE H NONE C NONE H NONE C NONE C NONE H NONE H NONE H NONE C NONE H NONE H NONE H NONE C NONE H NONE H NONE H NONE $END From owner-chemistry@ccl.net Sun Sep 22 17:06:00 2013 From: "abdul jaleel uc jaleel.uc[A]gmail.com" To: CCL Subject: CCL: OSDDLinux Message-Id: <-49191-130922163219-12168-utj3n+EtNhiPXOFd6OXpDQ~~server.ccl.net> X-Original-From: "abdul jaleel uc" Date: Sun, 22 Sep 2013 16:32:12 -0400 Sent to CCL by: "abdul jaleel uc" [jaleel.uc|,|gmail.com] OSDDLinux is an open source operating system for drug discovery (customize linux) that integrate most of open source or freely available computational tools required for drud discovery. In simple words, it is an in silico platform for providing enviroment for computer-aided drug design. Due to its open source nature anybody can contribute towards drug discovery using OSDDlinux, particularly those who can not pay for commercial software (like students, researcher, academicains from developing world). Initially this operating system developed at Ubuntu platform, now we are extending it to other linux platforms. http://osddlinux.osdd.net/about.php http://osddbengaluru.net/osdd/?p=121 Dr Jaleel Uc OSDD -RESEARCH UNIT IISc Banglore , india