$CONTRL SCFTYP=rhf dfttyp=B3LYP d5=.t. gencon=.t. icharg=0 maxit=500 mult=1 fstint=.t. inttyp=hondo wide=.t. RUNTYP=OPTIMIZE ICUT=11 ITOL=30 $END $SYSTEM TIMLIM=90000 kdiag=0 nojac=100 $END $SCF DAMP=.TRUE. diis=.t. SOSCF=.f. dirscf=.t. fdctrl=.f. $END $STATPT nstep=1950 hssend=.f. OPTTOL=1.0E-4 method=gdiis $END $FORCE VIBANL=.TRUE. NVIB=2 METHOD=NUMERIC VIBSIZ=0.005 $END $GUESS GUESS=huckel kdiag=0 $END $DATA C16H10 cc-pvdz C1 CARBON 6.0 -3.1965300000 0.3961900000 0.0000000000 S 8 1 6665.0000000 0.0006920 2 1000.0000000 0.0053290 3 228.0000000 0.0270770 4 64.7100000 0.1017180 5 21.0600000 0.2747400 6 7.4950000 0.4485640 7 2.7970000 0.2850740 8 0.5215000 0.0152040 S 8 1 6665.0000000 -0.0001460 2 1000.0000000 -0.0011540 3 228.0000000 -0.0057250 4 64.7100000 -0.0233120 5 21.0600000 -0.0639550 6 7.4950000 -0.1499810 7 2.7970000 -0.1272620 8 0.5215000 0.5445290 S 1 1 0.1596000 1.0000000 P 3 1 9.4390000 0.0381090 2 2.0020000 0.2094800 3 0.5456000 0.5085570 P 1 1 0.1517000 1.0000000 D 1 1 0.5500000 1.0000000 CARBON 6.0 -1.8012800000 0.2644700000 0.0000000000 S 8 1 6665.0000000 0.0006920 2 1000.0000000 0.0053290 3 228.0000000 0.0270770 4 64.7100000 0.1017180 5 21.0600000 0.2747400 6 7.4950000 0.4485640 7 2.7970000 0.2850740 8 0.5215000 0.0152040 S 8 1 6665.0000000 -0.0001460 2 1000.0000000 -0.0011540 3 228.0000000 -0.0057250 4 64.7100000 -0.0233120 5 21.0600000 -0.0639550 6 7.4950000 -0.1499810 7 2.7970000 -0.1272620 8 0.5215000 0.5445290 S 1 1 0.1596000 1.0000000 P 3 1 9.4390000 0.0381090 2 2.0020000 0.2094800 3 0.5456000 0.5085570 P 1 1 0.1517000 1.0000000 D 1 1 0.5500000 1.0000000 CARBON 6.0 -1.2293600000 -1.0289500000 0.0000000000 S 8 1 6665.0000000 0.0006920 2 1000.0000000 0.0053290 3 228.0000000 0.0270770 4 64.7100000 0.1017180 5 21.0600000 0.2747400 6 7.4950000 0.4485640 7 2.7970000 0.2850740 8 0.5215000 0.0152040 S 8 1 6665.0000000 -0.0001460 2 1000.0000000 -0.0011540 3 228.0000000 -0.0057250 4 64.7100000 -0.0233120 5 21.0600000 -0.0639550 6 7.4950000 -0.1499810 7 2.7970000 -0.1272620 8 0.5215000 0.5445290 S 1 1 0.1596000 1.0000000 P 3 1 9.4390000 0.0381090 2 2.0020000 0.2094800 3 0.5456000 0.5085570 P 1 1 0.1517000 1.0000000 D 1 1 0.5500000 1.0000000 CARBON 6.0 -2.0653500000 -2.1730900000 0.0000000000 S 8 1 6665.0000000 0.0006920 2 1000.0000000 0.0053290 3 228.0000000 0.0270770 4 64.7100000 0.1017180 5 21.0600000 0.2747400 6 7.4950000 0.4485640 7 2.7970000 0.2850740 8 0.5215000 0.0152040 S 8 1 6665.0000000 -0.0001460 2 1000.0000000 -0.0011540 3 228.0000000 -0.0057250 4 64.7100000 -0.0233120 5 21.0600000 -0.0639550 6 7.4950000 -0.1499810 7 2.7970000 -0.1272620 8 0.5215000 0.5445290 S 1 1 0.1596000 1.0000000 P 3 1 9.4390000 0.0381090 2 2.0020000 0.2094800 3 0.5456000 0.5085570 P 1 1 0.1517000 1.0000000 D 1 1 0.5500000 1.0000000 CARBON 6.0 -3.4714000000 -2.0212800000 0.0000000000 S 8 1 6665.0000000 0.0006920 2 1000.0000000 0.0053290 3 228.0000000 0.0270770 4 64.7100000 0.1017180 5 21.0600000 0.2747400 6 7.4950000 0.4485640 7 2.7970000 0.2850740 8 0.5215000 0.0152040 S 8 1 6665.0000000 -0.0001460 2 1000.0000000 -0.0011540 3 228.0000000 -0.0057250 4 64.7100000 -0.0233120 5 21.0600000 -0.0639550 6 7.4950000 -0.1499810 7 2.7970000 -0.1272620 8 0.5215000 0.5445290 S 1 1 0.1596000 1.0000000 P 3 1 9.4390000 0.0381090 2 2.0020000 0.2094800 3 0.5456000 0.5085570 P 1 1 0.1517000 1.0000000 D 1 1 0.5500000 1.0000000 CARBON 6.0 -4.0208900000 -0.7320400000 0.0000000000 S 8 1 6665.0000000 0.0006920 2 1000.0000000 0.0053290 3 228.0000000 0.0270770 4 64.7100000 0.1017180 5 21.0600000 0.2747400 6 7.4950000 0.4485640 7 2.7970000 0.2850740 8 0.5215000 0.0152040 S 8 1 6665.0000000 -0.0001460 2 1000.0000000 -0.0011540 3 228.0000000 -0.0057250 4 64.7100000 -0.0233120 5 21.0600000 -0.0639550 6 7.4950000 -0.1499810 7 2.7970000 -0.1272620 8 0.5215000 0.5445290 S 1 1 0.1596000 1.0000000 P 3 1 9.4390000 0.0381090 2 2.0020000 0.2094800 3 0.5456000 0.5085570 P 1 1 0.1517000 1.0000000 D 1 1 0.5500000 1.0000000 CARBON 6.0 0.1766900000 -1.1807600000 0.0000000000 S 8 1 6665.0000000 0.0006920 2 1000.0000000 0.0053290 3 228.0000000 0.0270770 4 64.7100000 0.1017180 5 21.0600000 0.2747400 6 7.4950000 0.4485640 7 2.7970000 0.2850740 8 0.5215000 0.0152040 S 8 1 6665.0000000 -0.0001460 2 1000.0000000 -0.0011540 3 228.0000000 -0.0057250 4 64.7100000 -0.0233120 5 21.0600000 -0.0639550 6 7.4950000 -0.1499810 7 2.7970000 -0.1272620 8 0.5215000 0.5445290 S 1 1 0.1596000 1.0000000 P 3 1 9.4390000 0.0381090 2 2.0020000 0.2094800 3 0.5456000 0.5085570 P 1 1 0.1517000 1.0000000 D 1 1 0.5500000 1.0000000 CARBON 6.0 -0.9604000000 1.3871800000 0.0000000000 S 8 1 6665.0000000 0.0006920 2 1000.0000000 0.0053290 3 228.0000000 0.0270770 4 64.7100000 0.1017180 5 21.0600000 0.2747400 6 7.4950000 0.4485640 7 2.7970000 0.2850740 8 0.5215000 0.0152040 S 8 1 6665.0000000 -0.0001460 2 1000.0000000 -0.0011540 3 228.0000000 -0.0057250 4 64.7100000 -0.0233120 5 21.0600000 -0.0639550 6 7.4950000 -0.1499810 7 2.7970000 -0.1272620 8 0.5215000 0.5445290 S 1 1 0.1596000 1.0000000 P 3 1 9.4390000 0.0381090 2 2.0020000 0.2094800 3 0.5456000 0.5085570 P 1 1 0.1517000 1.0000000 D 1 1 0.5500000 1.0000000 CARBON 6.0 0.4259300000 1.2365200000 0.0000000000 S 8 1 6665.0000000 0.0006920 2 1000.0000000 0.0053290 3 228.0000000 0.0270770 4 64.7100000 0.1017180 5 21.0600000 0.2747400 6 7.4950000 0.4485640 7 2.7970000 0.2850740 8 0.5215000 0.0152040 S 8 1 6665.0000000 -0.0001460 2 1000.0000000 -0.0011540 3 228.0000000 -0.0057250 4 64.7100000 -0.0233120 5 21.0600000 -0.0639550 6 7.4950000 -0.1499810 7 2.7970000 -0.1272620 8 0.5215000 0.5445290 S 1 1 0.1596000 1.0000000 P 3 1 9.4390000 0.0381090 2 2.0020000 0.2094800 3 0.5456000 0.5085570 P 1 1 0.1517000 1.0000000 D 1 1 0.5500000 1.0000000 CARBON 6.0 0.9907600000 -0.0384600000 0.0000000000 S 8 1 6665.0000000 0.0006920 2 1000.0000000 0.0053290 3 228.0000000 0.0270770 4 64.7100000 0.1017180 5 21.0600000 0.2747400 6 7.4950000 0.4485640 7 2.7970000 0.2850740 8 0.5215000 0.0152040 S 8 1 6665.0000000 -0.0001460 2 1000.0000000 -0.0011540 3 228.0000000 -0.0057250 4 64.7100000 -0.0233120 5 21.0600000 -0.0639550 6 7.4950000 -0.1499810 7 2.7970000 -0.1272620 8 0.5215000 0.5445290 S 1 1 0.1596000 1.0000000 P 3 1 9.4390000 0.0381090 2 2.0020000 0.2094800 3 0.5456000 0.5085570 P 1 1 0.1517000 1.0000000 D 1 1 0.5500000 1.0000000 CARBON 6.0 -4.2854800000 -3.1635700000 0.0000000000 S 8 1 6665.0000000 0.0006920 2 1000.0000000 0.0053290 3 228.0000000 0.0270770 4 64.7100000 0.1017180 5 21.0600000 0.2747400 6 7.4950000 0.4485640 7 2.7970000 0.2850740 8 0.5215000 0.0152040 S 8 1 6665.0000000 -0.0001460 2 1000.0000000 -0.0011540 3 228.0000000 -0.0057250 4 64.7100000 -0.0233120 5 21.0600000 -0.0639550 6 7.4950000 -0.1499810 7 2.7970000 -0.1272620 8 0.5215000 0.5445290 S 1 1 0.1596000 1.0000000 P 3 1 9.4390000 0.0381090 2 2.0020000 0.2094800 3 0.5456000 0.5085570 P 1 1 0.1517000 1.0000000 D 1 1 0.5500000 1.0000000 CARBON 6.0 -3.7206500000 -4.4385500000 0.0000000000 S 8 1 6665.0000000 0.0006920 2 1000.0000000 0.0053290 3 228.0000000 0.0270770 4 64.7100000 0.1017180 5 21.0600000 0.2747400 6 7.4950000 0.4485640 7 2.7970000 0.2850740 8 0.5215000 0.0152040 S 8 1 6665.0000000 -0.0001460 2 1000.0000000 -0.0011540 3 228.0000000 -0.0057250 4 64.7100000 -0.0233120 5 21.0600000 -0.0639550 6 7.4950000 -0.1499810 7 2.7970000 -0.1272620 8 0.5215000 0.5445290 S 1 1 0.1596000 1.0000000 P 3 1 9.4390000 0.0381090 2 2.0020000 0.2094800 3 0.5456000 0.5085570 P 1 1 0.1517000 1.0000000 D 1 1 0.5500000 1.0000000 CARBON 6.0 -2.3343300000 -4.5892200000 0.0000000000 S 8 1 6665.0000000 0.0006920 2 1000.0000000 0.0053290 3 228.0000000 0.0270770 4 64.7100000 0.1017180 5 21.0600000 0.2747400 6 7.4950000 0.4485640 7 2.7970000 0.2850740 8 0.5215000 0.0152040 S 8 1 6665.0000000 -0.0001460 2 1000.0000000 -0.0011540 3 228.0000000 -0.0057250 4 64.7100000 -0.0233120 5 21.0600000 -0.0639550 6 7.4950000 -0.1499810 7 2.7970000 -0.1272620 8 0.5215000 0.5445290 S 1 1 0.1596000 1.0000000 P 3 1 9.4390000 0.0381090 2 2.0020000 0.2094800 3 0.5456000 0.5085570 P 1 1 0.1517000 1.0000000 D 1 1 0.5500000 1.0000000 CARBON 6.0 -1.4934300000 -3.4665200000 0.0000000000 S 8 1 6665.0000000 0.0006920 2 1000.0000000 0.0053290 3 228.0000000 0.0270770 4 64.7100000 0.1017180 5 21.0600000 0.2747400 6 7.4950000 0.4485640 7 2.7970000 0.2850740 8 0.5215000 0.0152040 S 8 1 6665.0000000 -0.0001460 2 1000.0000000 -0.0011540 3 228.0000000 -0.0057250 4 64.7100000 -0.0233120 5 21.0600000 -0.0639550 6 7.4950000 -0.1499810 7 2.7970000 -0.1272620 8 0.5215000 0.5445290 S 1 1 0.1596000 1.0000000 P 3 1 9.4390000 0.0381090 2 2.0020000 0.2094800 3 0.5456000 0.5085570 P 1 1 0.1517000 1.0000000 D 1 1 0.5500000 1.0000000 CARBON 6.0 -0.0981800000 -3.5982400000 0.0000000000 S 8 1 6665.0000000 0.0006920 2 1000.0000000 0.0053290 3 228.0000000 0.0270770 4 64.7100000 0.1017180 5 21.0600000 0.2747400 6 7.4950000 0.4485640 7 2.7970000 0.2850740 8 0.5215000 0.0152040 S 8 1 6665.0000000 -0.0001460 2 1000.0000000 -0.0011540 3 228.0000000 -0.0057250 4 64.7100000 -0.0233120 5 21.0600000 -0.0639550 6 7.4950000 -0.1499810 7 2.7970000 -0.1272620 8 0.5215000 0.5445290 S 1 1 0.1596000 1.0000000 P 3 1 9.4390000 0.0381090 2 2.0020000 0.2094800 3 0.5456000 0.5085570 P 1 1 0.1517000 1.0000000 D 1 1 0.5500000 1.0000000 CARBON 6.0 0.7261900000 -2.4700000000 0.0000000000 S 8 1 6665.0000000 0.0006920 2 1000.0000000 0.0053290 3 228.0000000 0.0270770 4 64.7100000 0.1017180 5 21.0600000 0.2747400 6 7.4950000 0.4485640 7 2.7970000 0.2850740 8 0.5215000 0.0152040 S 8 1 6665.0000000 -0.0001460 2 1000.0000000 -0.0011540 3 228.0000000 -0.0057250 4 64.7100000 -0.0233120 5 21.0600000 -0.0639550 6 7.4950000 -0.1499810 7 2.7970000 -0.1272620 8 0.5215000 0.5445290 S 1 1 0.1596000 1.0000000 P 3 1 9.4390000 0.0381090 2 2.0020000 0.2094800 3 0.5456000 0.5085570 P 1 1 0.1517000 1.0000000 D 1 1 0.5500000 1.0000000 HYDROGEN 1.0 -3.6562700000 1.3819700000 0.0000000000 S 3 1 13.0100000 0.0196850 2 1.9620000 0.1379770 3 0.4446000 0.4781480 S 1 1 0.1220000 1.0000000 P 1 1 0.7270000 1.0000000 HYDROGEN 1.0 -5.0997600000 -0.5936100000 0.0000000000 S 3 1 13.0100000 0.0196850 2 1.9620000 0.1379770 3 0.4446000 0.4781480 S 1 1 0.1220000 1.0000000 P 1 1 0.7270000 1.0000000 HYDROGEN 1.0 -1.3809500000 2.3902500000 0.0000000000 S 3 1 13.0100000 0.0196850 2 1.9620000 0.1379770 3 0.4446000 0.4781480 S 1 1 0.1220000 1.0000000 P 1 1 0.7270000 1.0000000 HYDROGEN 1.0 1.0671500000 2.1141200000 0.0000000000 S 3 1 13.0100000 0.0196850 2 1.9620000 0.1379770 3 0.4446000 0.4781480 S 1 1 0.1220000 1.0000000 P 1 1 0.7270000 1.0000000 HYDROGEN 1.0 2.0741900000 -0.1342800000 0.0000000000 S 3 1 13.0100000 0.0196850 2 1.9620000 0.1379770 3 0.4446000 0.4781480 S 1 1 0.1220000 1.0000000 P 1 1 0.7270000 1.0000000 HYDROGEN 1.0 -5.3689100000 -3.0677300000 0.0000000000 S 3 1 13.0100000 0.0196850 2 1.9620000 0.1379770 3 0.4446000 0.4781480 S 1 1 0.1220000 1.0000000 P 1 1 0.7270000 1.0000000 HYDROGEN 1.0 -4.3618900000 -5.3161400000 0.0000000000 S 3 1 13.0100000 0.0196850 2 1.9620000 0.1379770 3 0.4446000 0.4781480 S 1 1 0.1220000 1.0000000 P 1 1 0.7270000 1.0000000 HYDROGEN 1.0 -1.9137900000 -5.5922900000 0.0000000000 S 3 1 13.0100000 0.0196850 2 1.9620000 0.1379770 3 0.4446000 0.4781480 S 1 1 0.1220000 1.0000000 P 1 1 0.7270000 1.0000000 HYDROGEN 1.0 1.8050500000 -2.6084300000 0.0000000000 S 3 1 13.0100000 0.0196850 2 1.9620000 0.1379770 3 0.4446000 0.4781480 S 1 1 0.1220000 1.0000000 P 1 1 0.7270000 1.0000000 HYDROGEN 1.0 0.3615600000 -4.5840100000 0.0000000000 S 3 1 13.0100000 0.0196850 2 1.9620000 0.1379770 3 0.4446000 0.4781480 S 1 1 0.1220000 1.0000000 P 1 1 0.7270000 1.0000000 $END