Frequency calculation

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 memory total 2000 mb

 Title "pyr_TSA1_ts1_NEW_F"

 start pyr_TSA1_ts1_NEW_F
 permanent_dir /home/abraga/FREQ/N4N4
 scratch_dir /scratch/abraga
 echo

 charge -1

 geometry units angstrom 
  C	 6.59949101	 -0.83210134	 1.38731225
  C	 5.50537251	 0.03214041	 1.24919909
  C	 4.74664580	 0.09579755	 0.06471260
  C	 5.15425156	 -0.74650311	 -0.98771704
  C	 6.24576323	 -1.61423008	 -0.86763050
  C	 6.97467877	 -1.66476498	 0.32716953
  B	 3.43608898	 1.06079024	 -0.06395314
  O	 3.53627874	 2.16113756	 0.88553850
  O	 2.17937422	 0.19440585	 0.31307032
  Pd	 -0.30723312	 0.55293710	 0.11311686
  Br	 0.26689201	 3.35540556	 -0.48804561
  C	 -1.96089747	 -0.59659568	 0.07816562
  P	 -1.07129466	 1.65227855	 2.03361295
  P	 0.61656995	 -0.55647923	 -1.72462588
  O	 3.21524233	 1.44995532	 -1.46365259
  H	 -1.68198991	 0.93288921	 3.09631880
  H	 -2.04132049	 2.66101479	 1.87638204
  H	 -0.10881770	 2.36441135	 2.77415172
  H	 1.10632395	 -1.85243064	 -1.47360776
  H	 1.75618951	 0.12600372	 -2.20868546
  H	 -0.13415390	 -0.83238255	 -2.89998014
  H	 2.74428072	 2.71821147	 0.81029593
  H	 2.62736616	 2.22277827	 -1.48914450
  H	 2.31033795	 -0.17781339	 1.19755139
  H	 5.23427972	 0.69194363	 2.07138669
  H	 4.60749113	 -0.70474864	 -1.92809311
  H	 6.53372264	 -2.24834312	 -1.70628900
  H	 7.82566820	 -2.33743085	 0.42685075
  H	 7.16516041	 -0.85096480	 2.31900832
  C	 -2.98567619	 -0.30329973	 -0.84860275
  C	 -4.13980276	 -1.08398251	 -0.87008306
  C	 -4.23614494	 -2.14073709	 0.03848573
  C	 -3.19039292	 -2.37079484	 0.92805581
  H	 -2.87474271	 0.52958288	 -1.53646817
  H	 -4.94202148	 -0.87631392	 -1.57246237
  H	 -3.23629400	 -3.18317594	 1.65007538
  N	 -2.08412831	 -1.60923715	 0.94218605
  Br	 -5.80008505	 -3.27022552	 0.06950723
 symmetry C1
 end

 basis "ao basis" cartesian print
 H library "6-31+G*" 
 O library "6-31+G*"
 C library "6-31+G*"
 N library "6-31+G*"
 B library "6-31+G*"
 P library "6-31+G*" 
 Br library "LANL2DZ ECP"
 Br P
  0.0392 1.00
 Br D
  0.428 1.00
 Pd library "LANL2DZ ECP"
 end
 ecp
 Br library "LANL2DZ ECP"
 Pd library "LANL2DZ ECP"
 end

 ecce_print ecce_pyr_TSA1_ts1_NEW_F.out

 driver
 MAXITER 100
 EPREC 1E-8
 PRINT hvecs
 end

 dft
   XC b3lyp
   mult 1
   mulliken
   decomp
   ITERATIONS 200
 end

 task dft freq