Gaussian 16 GINC-C5-52 GIOCCHI Ru2_ethene_MCB_SP, SP BENZENE ES64L-G16RevC.01 17-Feb-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RPBEPBE GenECP SP #P # PBEPBE/GENECP 5D 7F # IOp(3/174=1000000,3/175=358940,3/177=12092,3/178=5938951) # GEOM=CHECK # GUESS=READ # GFINPUT # NOSYMM # INT=ULTRAFINE # EMPIRICALDISPERSION=GD3BJ # SCRF=(PCM,SOLVENT=Benzene,READ) #SCF=(VSHIFT=800,NOVARACC,MAXCYCLE=180,CONVER=5) # SP 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 584.3317999999999 AuxInfo=1/1/N:53,73,46,59,66,79,32,33,34,20,21,22,47,54,67,74,6,51,71,44,45,64,65,14,63,13,15,16,18,11,12;1,5,3;7;8;2/E:(1,2)(3,4,5,6)(7,8,9,10,11,12)(13,14,15,16)(18,19)(20,21,22,23)(24,25)(26,27)(28,29)(30,31);(1,2);;;/CRV:13.3,14.3,15.3,16.3,17.2,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3;1.3,2.3;;;/rA:85CRuC5HCC3ClClHHNNCC3CCHCHCCCHHHHHHHHHCCCHHHHHHHHHC3C3CC3HHHC3HCC3HHHHCHHHC3C3C3CC3HHHC3HCC3HHHHCHHHHHH/rB:s1;s1s2;s1;s2s3;s2;s2;s2;s5;s5;s6;s6;s11;s11;s12s13;s13;s13;s15;s15;s18;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s16;s16;s16;s32;s32;s32;s33;s33;s33;s34;s34;s34;s14;s14;s44;s44;s46;s46;s46;s47;s47;s51;s45s51;s53;s53;s53;s54;s45;s59;s59;s59;s12;s63;s63;s64;s64;s66;s66;s66;s67;s67;s71;s65s71;s73;s73;s73;s74;s65;s79;s79;s79;s3;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/users/giocchi/5202602/Gau-55599.inp" -scrdir="/cluster/work/users/giocchi/5202602/" MEM=171000MB NPROCSHARED=40 chk=Ru2_ethene_MCB_SP #P # PBEPBE/GENECP 5D 7F # IOp(3/174=1000000,3/175=358940,3/177=12092, 1/29=2,38=1,40=2,172=1/1 2/12=2,15=1,40=1/2 3/5=7,8=11,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,70=2203,72=12,74=1009,75=-5,116=-2,124=41,174=1000000,175=358940,177=12092,178=5938951/1,2,3 4/5=1/1 5/5=2,6=5,7=180,10=800,38=6,53=12/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Ru2_ethene_MCB_SP, SP BENZENE 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 12 102 12 1 12 12 35 35 1 1 14 14 12 12 12 12 1 12 1 12 12 12 1 1 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 1 1 1 12 12 12 12 1 1 1 12 1 12 12 1 1 1 1 12 1 1 1 12 12 12 12 12 1 1 1 12 1 12 12 1 1 1 1 12 1 1 1 1 1 1 12.0000000 101.9037000 12.0000000 1.0078250 12.0000000 12.0000000 34.9688527 34.9688527 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 3 3 1 1 2 2 0 0 0 0 1 0 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 1 0 1 0 0 1 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 0 1 0 0 1 1 1 1 0 1 1 1 1 1 1 3.6000000 221.7600000 3.6000000 1.0000000 3.6000000 3.6000000 14.2400000 14.2400000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. (5D, 7F) 4 9 10 17 19 23 24 25 26 27 28 29 30 31 35 36 37 38 39 40 41 42 43 48 49 50 52 55 56 57 58 60 61 62 68 69 70 72 75 76 77 78 80 81 82 83 84 85 S 3 1.00 8.2640000000e+01 1.2410000000e+01 2.8240000000e+00 2.0060000000e-03 1.5343000000e-02 7.5579000000e-02 S 1 1.00 7.9770000000e-01 1.0000000000e+00 S 1 1.00 2.5810000000e-01 1.0000000000e+00 S 1 1.00 8.9890000000e-02 1.0000000000e+00 P 1 1.00 2.2920000000e+00 1.0000000000e+00 P 1 1.00 8.3800000000e-01 1.0000000000e+00 P 1 1.00 2.9200000000e-01 1.0000000000e+00 D 1 1.00 2.0620000000e+00 1.0000000000e+00 D 1 1.00 6.6200000000e-01 1.0000000000e+00 F 1 1.00 1.3970000000e+00 1.0000000000e+00 1 3 5 6 13 14 15 16 18 20 21 22 32 33 34 44 45 46 47 51 53 54 59 63 64 65 66 67 71 73 74 79 S 9 1.00 3.3980000000e+04 5.0890000000e+03 1.1570000000e+03 3.2660000000e+02 1.0610000000e+02 3.8110000000e+01 1.4750000000e+01 6.0350000000e+00 2.5300000000e+00 9.1000000000e-05 7.0400000000e-04 3.6930000000e-03 1.5360000000e-02 5.2929000000e-02 1.4704300000e-01 3.0563100000e-01 3.9934500000e-01 2.1705100000e-01 S 9 1.00 3.3980000000e+04 5.0890000000e+03 1.1570000000e+03 3.2660000000e+02 1.0610000000e+02 3.8110000000e+01 1.4750000000e+01 6.0350000000e+00 2.5300000000e+00 -1.9000000000e-05 -1.5100000000e-04 -7.8500000000e-04 -3.3240000000e-03 -1.1512000000e-02 -3.4160000000e-02 -7.7173000000e-02 -1.4149300000e-01 -1.1801900000e-01 S 1 1.00 7.3550000000e-01 1.0000000000e+00 S 1 1.00 2.9050000000e-01 1.0000000000e+00 S 1 1.00 1.1110000000e-01 1.0000000000e+00 P 3 1.00 3.4510000000e+01 7.9150000000e+00 2.3680000000e+00 5.3780000000e-03 3.6132000000e-02 1.4249300000e-01 P 1 1.00 8.1320000000e-01 1.0000000000e+00 P 1 1.00 2.8900000000e-01 1.0000000000e+00 P 1 1.00 1.0070000000e-01 1.0000000000e+00 D 1 1.00 1.8480000000e+00 1.0000000000e+00 D 1 1.00 6.4900000000e-01 1.0000000000e+00 D 1 1.00 2.2800000000e-01 1.0000000000e+00 F 1 1.00 1.4190000000e+00 1.0000000000e+00 F 1 1.00 4.8500000000e-01 1.0000000000e+00 G 1 1.00 1.0110000000e+00 1.0000000000e+00 11 12 S 9 1.00 4.5840000000e+04 6.8680000000e+03 1.5630000000e+03 4.4240000000e+02 1.4430000000e+02 5.2180000000e+01 2.0340000000e+01 8.3810000000e+00 3.5290000000e+00 9.2000000000e-05 7.1700000000e-04 3.7490000000e-03 1.5532000000e-02 5.3146000000e-02 1.4678700000e-01 3.0466300000e-01 3.9768400000e-01 2.1764100000e-01 S 9 1.00 4.5840000000e+04 6.8680000000e+03 1.5630000000e+03 4.4240000000e+02 1.4430000000e+02 5.2180000000e+01 2.0340000000e+01 8.3810000000e+00 3.5290000000e+00 -2.0000000000e-05 -1.5900000000e-04 -8.2400000000e-04 -3.4780000000e-03 -1.1966000000e-02 -3.5388000000e-02 -8.0077000000e-02 -1.4672200000e-01 -1.1636000000e-01 S 1 1.00 1.0540000000e+00 1.0000000000e+00 S 1 1.00 4.1180000000e-01 1.0000000000e+00 S 1 1.00 1.5520000000e-01 1.0000000000e+00 S 1 1.00 5.4640000000e-02 1.0000000000e+00 P 3 1.00 4.9330000000e+01 1.1370000000e+01 3.4350000000e+00 5.5330000000e-03 3.7962000000e-02 1.4902800000e-01 P 1 1.00 1.1820000000e+00 1.0000000000e+00 P 1 1.00 4.1730000000e-01 1.0000000000e+00 P 1 1.00 1.4280000000e-01 1.0000000000e+00 P 1 1.00 4.4020000000e-02 1.0000000000e+00 D 1 1.00 2.8370000000e+00 1.0000000000e+00 D 1 1.00 9.6800000000e-01 1.0000000000e+00 D 1 1.00 3.3500000000e-01 1.0000000000e+00 D 1 1.00 1.1100000000e-01 1.0000000000e+00 F 1 1.00 2.0270000000e+00 1.0000000000e+00 F 1 1.00 6.8500000000e-01 1.0000000000e+00 F 1 1.00 2.4500000000e-01 1.0000000000e+00 G 1 1.00 1.4270000000e+00 1.0000000000e+00 G 1 1.00 5.5900000000e-01 1.0000000000e+00 7 8 S 13 1.00 8.3490000000e+05 1.2500000000e+05 2.8430000000e+04 8.0330000000e+03 2.6080000000e+03 9.3390000000e+02 3.6000000000e+02 1.4700000000e+02 6.2880000000e+01 2.7600000000e+01 1.1080000000e+01 5.0750000000e+00 2.2780000000e+00 2.3168800000e-05 1.8015400000e-04 9.4778200000e-04 4.0013900000e-03 1.4462900000e-02 4.5658600000e-02 1.2324800000e-01 2.6436900000e-01 3.8298900000e-01 2.7093400000e-01 4.7140400000e-02 -3.7176600000e-03 2.1915800000e-03 S 13 1.00 8.3490000000e+05 1.2500000000e+05 2.8430000000e+04 8.0330000000e+03 2.6080000000e+03 9.3390000000e+02 3.6000000000e+02 1.4700000000e+02 6.2880000000e+01 2.7600000000e+01 1.1080000000e+01 5.0750000000e+00 2.2780000000e+00 -6.4964900000e-06 -5.0489500000e-05 -2.6611300000e-04 -1.1249900000e-03 -4.1049700000e-03 -1.3198700000e-02 -3.7534200000e-02 -8.9723300000e-02 -1.6767100000e-01 -1.7476300000e-01 1.1490900000e-01 5.6361800000e-01 4.4160600000e-01 S 13 1.00 8.3490000000e+05 1.2500000000e+05 2.8430000000e+04 8.0330000000e+03 2.6080000000e+03 9.3390000000e+02 3.6000000000e+02 1.4700000000e+02 6.2880000000e+01 2.7600000000e+01 1.1080000000e+01 5.0750000000e+00 2.2780000000e+00 1.9664500000e-06 1.5262000000e-05 8.0608600000e-05 3.3996000000e-04 1.2455100000e-03 3.9961200000e-03 1.1475100000e-02 2.7550400000e-02 5.3291700000e-02 5.7124600000e-02 -3.9520100000e-02 -2.6434300000e-01 -3.4929100000e-01 S 1 1.00 7.7750000000e-01 1.0000000000e+00 S 1 1.00 3.5270000000e-01 1.0000000000e+00 S 1 1.00 1.4310000000e-01 1.0000000000e+00 S 1 1.00 5.1900000000e-02 1.0000000000e+00 P 8 1.00 1.7030000000e+03 4.0360000000e+02 1.3030000000e+02 4.9050000000e+01 2.0260000000e+01 8.7870000000e+00 3.9190000000e+00 1.7650000000e+00 4.7403900000e-04 4.0641200000e-03 2.1335500000e-02 7.9461100000e-02 2.0892700000e-01 3.6494500000e-01 3.7172500000e-01 1.4629200000e-01 P 8 1.00 1.7030000000e+03 4.0360000000e+02 1.3030000000e+02 4.9050000000e+01 2.0260000000e+01 8.7870000000e+00 3.9190000000e+00 1.7650000000e+00 -1.2826600000e-04 -1.0935600000e-03 -5.8342900000e-03 -2.1925800000e-02 -6.0138500000e-02 -1.0692900000e-01 -1.2245400000e-01 3.8361900000e-02 P 1 1.00 7.2070000000e-01 1.0000000000e+00 P 1 1.00 2.8390000000e-01 1.0000000000e+00 P 1 1.00 1.0600000000e-01 1.0000000000e+00 P 1 1.00 3.7600000000e-02 1.0000000000e+00 D 1 1.00 2.5400000000e-01 1.0000000000e+00 D 1 1.00 6.2800000000e-01 1.0000000000e+00 D 1 1.00 1.5510000000e+00 1.0000000000e+00 D 1 1.00 9.5200000000e-02 1.0000000000e+00 F 1 1.00 4.2300000000e-01 1.0000000000e+00 F 1 1.00 1.0890000000e+00 1.0000000000e+00 F 1 1.00 2.1700000000e-01 1.0000000000e+00 G 1 1.00 8.2700000000e-01 1.0000000000e+00 G 1 1.00 3.7800000000e-01 1.0000000000e+00 2 S 14 1.00 7.2698900000e+03 1.0878400000e+03 2.4178700000e+02 3.5452500000e+01 2.2141500000e+01 1.3829200000e+01 5.1321300000e+00 3.1705900000e+00 1.4948700000e+00 8.0053000000e-01 4.1163800000e-01 1.4241700000e-01 6.3563000000e-02 2.8296000000e-02 1.1000000000e-05 7.8000000000e-05 3.1100000000e-04 8.7340000000e-03 -6.3604000000e-02 1.8571500000e-01 -4.5449000000e-01 -2.5634200000e-01 5.3304500000e-01 6.3997200000e-01 2.1527300000e-01 1.1261000000e-02 -9.5000000000e-05 1.1070000000e-03 S 14 1.00 7.2698900000e+03 1.0878400000e+03 2.4178700000e+02 3.5452500000e+01 2.2141500000e+01 1.3829200000e+01 5.1321300000e+00 3.1705900000e+00 1.4948700000e+00 8.0053000000e-01 4.1163800000e-01 1.4241700000e-01 6.3563000000e-02 2.8296000000e-02 -4.0000000000e-06 -2.5000000000e-05 -1.0600000000e-04 -2.4970000000e-03 1.8842000000e-02 -5.7581000000e-02 1.6045800000e-01 6.9126000000e-02 -2.0397900000e-01 -3.2049800000e-01 -1.7465600000e-01 3.3269600000e-01 6.3032100000e-01 2.4640700000e-01 S 14 1.00 7.2698900000e+03 1.0878400000e+03 2.4178700000e+02 3.5452500000e+01 2.2141500000e+01 1.3829200000e+01 5.1321300000e+00 3.1705900000e+00 1.4948700000e+00 8.0053000000e-01 4.1163800000e-01 1.4241700000e-01 6.3563000000e-02 2.8296000000e-02 -7.0000000000e-06 -6.5000000000e-05 -1.7400000000e-04 -8.3680000000e-03 5.1785000000e-02 -1.4177100000e-01 4.1442700000e-01 7.8473000000e-02 -4.4468800000e-01 -1.4550350000e+00 1.2722320000e+00 1.4072450000e+00 -9.9964400000e-01 -4.6140700000e-01 S 14 1.00 7.2698900000e+03 1.0878400000e+03 2.4178700000e+02 3.5452500000e+01 2.2141500000e+01 1.3829200000e+01 5.1321300000e+00 3.1705900000e+00 1.4948700000e+00 8.0053000000e-01 4.1163800000e-01 1.4241700000e-01 6.3563000000e-02 2.8296000000e-02 -1.2000000000e-05 -8.4000000000e-05 -3.6200000000e-04 -7.6580000000e-03 5.8439000000e-02 -1.8623700000e-01 5.7496600000e-01 4.0155200000e-01 -2.1997860000e+00 -4.3552200000e-01 3.4276070000e+00 -2.4454790000e+00 -1.4994300000e-01 1.0823060000e+00 S 14 1.00 7.2698900000e+03 1.0878400000e+03 2.4178700000e+02 3.5452500000e+01 2.2141500000e+01 1.3829200000e+01 5.1321300000e+00 3.1705900000e+00 1.4948700000e+00 8.0053000000e-01 4.1163800000e-01 1.4241700000e-01 6.3563000000e-02 2.8296000000e-02 -1.6000000000e-05 -1.8100000000e-04 -3.3200000000e-04 -2.5429000000e-02 1.4439700000e-01 -3.8364400000e-01 1.3902860000e+00 1.2715400000e-01 -6.8551520000e+00 9.6961050000e+00 -4.7399940000e+00 -9.2146600000e-01 3.0543570000e+00 -1.8558670000e+00 S 1 1.00 2.8296000000e-02 1.0000000000e+00 P 11 1.00 1.7430700000e+02 1.1504000000e+01 7.1917600000e+00 3.5749800000e+00 2.1307800000e+00 1.0892200000e+00 5.5863700000e-01 2.7047700000e-01 1.2389600000e-01 5.5823000000e-02 2.4842000000e-02 1.0300000000e-04 5.3994000000e-02 -1.6101200000e-01 -1.2903800000e-01 3.1476300000e-01 5.0414100000e-01 3.2527100000e-01 7.8702000000e-02 3.7630000000e-03 1.2860000000e-03 -2.1500000000e-04 P 11 1.00 1.7430700000e+02 1.1504000000e+01 7.1917600000e+00 3.5749800000e+00 2.1307800000e+00 1.0892200000e+00 5.5863700000e-01 2.7047700000e-01 1.2389600000e-01 5.5823000000e-02 2.4842000000e-02 -3.3000000000e-05 -1.5713000000e-02 4.8772000000e-02 3.5193000000e-02 -1.0322300000e-01 -1.8111500000e-01 -1.2438800000e-01 1.1202800000e-01 4.2251100000e-01 4.7723100000e-01 1.5682000000e-01 P 11 1.00 1.7430700000e+02 1.1504000000e+01 7.1917600000e+00 3.5749800000e+00 2.1307800000e+00 1.0892200000e+00 5.5863700000e-01 2.7047700000e-01 1.2389600000e-01 5.5823000000e-02 2.4842000000e-02 -6.1000000000e-05 -2.8785000000e-02 8.9305000000e-02 7.0717000000e-02 -2.0474700000e-01 -3.7151100000e-01 -1.4363500000e-01 4.6222100000e-01 5.8558100000e-01 1.5074900000e-01 4.5640000000e-03 P 11 1.00 1.7430700000e+02 1.1504000000e+01 7.1917600000e+00 3.5749800000e+00 2.1307800000e+00 1.0892200000e+00 5.5863700000e-01 2.7047700000e-01 1.2389600000e-01 5.5823000000e-02 2.4842000000e-02 1.1200000000e-04 4.9262000000e-02 -1.5382000000e-01 -1.7315200000e-01 5.3097500000e-01 8.1762600000e-01 -7.8673200000e-01 -1.0474860000e+00 7.5490800000e-01 4.6325100000e-01 5.5220000000e-03 P 11 1.00 1.7430700000e+02 1.1504000000e+01 7.1917600000e+00 3.5749800000e+00 2.1307800000e+00 1.0892200000e+00 5.5863700000e-01 2.7047700000e-01 1.2389600000e-01 5.5823000000e-02 2.4842000000e-02 -2.5000000000e-04 -6.2992000000e-02 1.9162100000e-01 6.5282900000e-01 -2.1533740000e+00 4.0944200000e-01 2.4570950000e+00 -2.2868480000e+00 7.7769000000e-02 7.6560400000e-01 -2.2730000000e-03 P 1 1.00 2.4842000000e-02 1.0000000000e+00 D 10 1.00 7.5375100000e+01 1.9890100000e+01 7.8792400000e+00 2.9083400000e+00 1.6388300000e+00 8.7573000000e-01 4.5048300000e-01 2.2277000000e-01 1.0534200000e-01 4.6455000000e-02 1.8000000000e-04 2.0840000000e-03 -1.8671000000e-02 7.8054000000e-02 2.2632800000e-01 3.1710000000e-01 3.0503600000e-01 2.1515000000e-01 9.9758000000e-02 1.9451000000e-02 D 10 1.00 7.5375100000e+01 1.9890100000e+01 7.8792400000e+00 2.9083400000e+00 1.6388300000e+00 8.7573000000e-01 4.5048300000e-01 2.2277000000e-01 1.0534200000e-01 4.6455000000e-02 -2.0300000000e-04 -2.0860000000e-03 1.9428000000e-02 -8.7106000000e-02 -2.8641300000e-01 -3.3190800000e-01 -2.1210000000e-03 4.0235500000e-01 4.5433200000e-01 1.6126800000e-01 D 10 1.00 7.5375100000e+01 1.9890100000e+01 7.8792400000e+00 2.9083400000e+00 1.6388300000e+00 8.7573000000e-01 4.5048300000e-01 2.2277000000e-01 1.0534200000e-01 4.6455000000e-02 -3.5500000000e-04 -3.1930000000e-03 3.1956000000e-02 -1.8559900000e-01 -5.8318500000e-01 -7.2766000000e-02 7.9870700000e-01 3.0163600000e-01 -5.4096800000e-01 -3.5606000000e-01 D 10 1.00 7.5375100000e+01 1.9890100000e+01 7.8792400000e+00 2.9083400000e+00 1.6388300000e+00 8.7573000000e-01 4.5048300000e-01 2.2277000000e-01 1.0534200000e-01 4.6455000000e-02 -1.8200000000e-04 -7.2830000000e-03 6.1663000000e-02 -4.4416800000e-01 -7.9983900000e-01 1.3061620000e+00 3.4708800000e-01 -1.2223020000e+00 1.7440000000e-01 6.2628100000e-01 D 1 1.00 4.6455000000e-02 1.0000000000e+00 F 1 1.00 2.8980000000e+00 1.0000000000e+00 F 1 1.00 9.5880000000e-01 1.0000000000e+00 F 1 1.00 3.1720000000e-01 1.0000000000e+00 G 1 1.00 1.7100000000e+00 1.0000000000e+00 G 1 1.00 5.7780000000e-01 1.0000000000e+00 H 1 1.00 1.1646000000e+00 1.0000000000e+00 1 6 No pseudopotential on this center. 2 44 16 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 11.5005900 5.0685750 209.78649300 30.21430700 0.00000000 0.00000000 P - G 2 2 2 2 10.5326340 10.1920100 4.7348920 4.5090650 48.75124400 97.49652900 7.86018800 15.32975100 0.00000000 0.00000000 0.00000000 0.00000000 D - G 2 2 2 2 8.8779770 8.7661220 3.1701960 3.2288510 26.96750600 40.43230300 3.34075800 5.25635200 0.00000000 0.00000000 0.00000000 0.00000000 F - G 2 2 7.8202490 7.8396470 -8.84752500 -11.83551800 0.00000000 0.00000000 3 6 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 6 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 6 No pseudopotential on this center. 64 6 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 6 No pseudopotential on this center. 67 6 No pseudopotential on this center. 68 1 No pseudopotential on this center. 69 1 No pseudopotential on this center. 70 1 No pseudopotential on this center. 71 6 No pseudopotential on this center. 72 1 No pseudopotential on this center. 73 6 No pseudopotential on this center. 74 6 No pseudopotential on this center. 75 1 No pseudopotential on this center. 76 1 No pseudopotential on this center. 77 1 No pseudopotential on this center. 78 1 No pseudopotential on this center. 79 6 No pseudopotential on this center. 80 1 No pseudopotential on this center. 81 1 No pseudopotential on this center. 82 1 No pseudopotential on this center. 83 1 No pseudopotential on this center. 84 1 No pseudopotential on this center. 85 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 201 2026 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 85 85 85 1.00e+00 60 T Grimme-D3(BJ) -0.1903098338 PCM UAHF Total charges None On-the-fly selection Benzene 2.270600 2.253301 0.1202659 0.0919420 0.0710336 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 4238 4197 4224 4225 4238 MxSgAt= 85 MxSgA2= 85. 1 Closed 1 1 1 -2371.20519925584 -2371.35290008022 -0.147700824374 -2371.51505052287 -0.162150442650 -2371.51748256902 -0.002432046158 -2371.51828065478 -0.000798085751 -2371.51859343542 -0.000312780642 -2371.51873798514 -0.000144549724 -2371.51880573031 -0.000067745167 -2371.51884056471 -0.000034834402 -2371.51885892029 -0.000018355578 -2371.51886907565 -0.000010155359 -2371.51887493833 -0.000005862686 -2371.51887841055 -0.000003472216 -2371.51887841 13 2.300255614286e+03 -1.670104258902e+04 6.445497096122e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 22413312000 LenX= 22372910591 LenY= 22352808819 Requested convergence on RMS density matrix=1.00D-05 within 180 cycles. Requested convergence on MAX density matrix=1.00D-03. Requested convergence on energy=1.00D-03. Virtual orbitals will be shifted by 0.800 hartree. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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