Gaussian 16 GINC-C11-25 SEL073 Ru2_1_SP, SP BENZENE ES64L-G16RevC.01 6-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 706.4348000000003 AuxInfo=1/1/N:26,46,22,30,42,50,65,69,73,78,82,86,16,19,36,39,9,18,38,15,21,35,41,14,34,10,12,64,77,4,5;7,91,94,95,93,92,90;58,56,60,54,62,6;2;3;1/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);(3,4)(5,6);(2,3)(4,5);;;/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;1.2,2.3,3.3,4.3,5.3,6.3,7.3;1.3,2.3,3.3,4.3,5.3,6-1;;;/rA:100RuClClNNNC3HC3CHCHC3C3C3HC3C3HC3CHHHCHHHCHHHC3C3C3HC3C3HC3CHHHCHHHCHHHC3HC3HC3HC3HC3HCCHHHCHHHCHHHCCHHHCHHHCHHHC3C3C3C3C3C3HHHHH/rB:s1;s1;;;s1;s1;s7;s1s4s5;s4;s10;s5s10;s12;s4;s14;s15;s16;s16;s18;s19;s14s19;s15;s22;s22;s22;s18;s26;s26;s26;s21;s30;s30;s30;s5;s34;s35;s36;s36;s38;s39;s34s39;s35;s42;s42;s42;s38;s46;s46;s46;s41;s50;s50;s50;s6;s54;s54;s56;s56;s58;s58;s60;s6s60;s62;s10;s64;s65;s65;s65;s64;s69;s69;s69;s64;s73;s73;s73;s12;s77;s78;s78;s78;s77;s82;s82;s82;s77;s86;s86;s86;s7;;s90;s90;s91s93;s91s92;s92;s93;s94;s95;s91;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/users/sel073/4967045/Gau-82419.inp" -scrdir="/cluster/work/users/sel073/4967045/" MEM=85500MB NPROCSHARED=40 LINDAWORKERS=c11-25-ib:1,c11-44-ib:1 chk=Ru2_1_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_1_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 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 102 35 35 14 14 14 12 1 12 12 1 12 1 12 12 12 1 12 12 1 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 1 12 12 1 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 1 12 1 12 1 12 1 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 12 12 1 1 1 1 1 101.9037000 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 3 3 2 2 2 0 1 0 0 1 0 1 0 0 0 1 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 1 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 0 1 0 1 0 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 0 1 1 1 1 1 221.7600000 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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) 8 11 13 17 20 23 24 25 27 28 29 31 32 33 37 40 43 44 45 47 48 49 51 52 53 55 57 59 61 63 66 67 68 70 71 72 74 75 76 79 80 81 83 84 85 87 88 89 96 97 98 99 100 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 7 9 10 12 14 15 16 18 19 21 22 26 30 34 35 36 38 39 41 42 46 50 54 56 58 60 62 64 65 69 73 77 78 82 86 90 91 92 93 94 95 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 4 5 6 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 2 3 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 1 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 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 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 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 6 No pseudopotential on this center. 20 1 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 6 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 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 6 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 1 No pseudopotential on this center. 67 1 No pseudopotential on this center. 68 1 No pseudopotential on this center. 69 6 No pseudopotential on this center. 70 1 No pseudopotential on this center. 71 1 No pseudopotential on this center. 72 1 No pseudopotential on this center. 73 6 No pseudopotential on this center. 74 1 No pseudopotential on this center. 75 1 No pseudopotential on this center. 76 1 No pseudopotential on this center. 77 6 No pseudopotential on this center. 78 6 No pseudopotential on this center. 79 1 No pseudopotential on this center. 80 1 No pseudopotential on this center. 81 1 No pseudopotential on this center. 82 6 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. 86 6 No pseudopotential on this center. 87 1 No pseudopotential on this center. 88 1 No pseudopotential on this center. 89 1 No pseudopotential on this center. 90 6 No pseudopotential on this center. 91 6 No pseudopotential on this center. 92 6 No pseudopotential on this center. 93 6 No pseudopotential on this center. 94 6 No pseudopotential on this center. 95 6 No pseudopotential on this center. 96 1 No pseudopotential on this center. 97 1 No pseudopotential on this center. 98 1 No pseudopotential on this center. 99 1 No pseudopotential on this center. 100 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 231 2421 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=141 100 100 100 1.00e+00 60 T Grimme-D3(BJ) -0.2424007255 PCM UAHF Total charges None On-the-fly selection Benzene 2.270600 2.253301 0.0746189 0.0700978 0.0469414 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= 4921 4915 4921 4921 4921 MxSgAt= 100 MxSgA2= 100. 1 Closed 1 1 1 -2771.58639111276 -2771.67665724790 -0.090266135137 -2771.96435218045 -0.287694932554 -2771.96708232135 -0.002730140900 -2771.96795644818 -0.000874126830 -2771.96830311356 -0.000346665380 -2771.96845640008 -0.000153286514 -2771.96852643532 -0.000070035248 -2771.96856218227 -0.000035746946 -2771.96858094927 -0.000018767003 -2771.96859137108 -0.000010421806 -2771.96859731911 -0.000005948028 -2771.96860093762 -0.000003618514 -2771.96860320862 -0.000002270997 -2771.96860469357 -0.000001484956 -2771.96860569136 -0.000000997788 -2771.96860569 16 2.698581852202e+03 -2.177788804260e+04 8.651706099971e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11206656000 LenX= 11148238651 LenY= 11119148809 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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5.99684 5.99968 5.99998 6.00286 6.00336 6.00507 6.00702 6.01014 6.01337 6.01523 6.01582 6.01740 6.01938 6.02034 6.02198 6.02436 6.02776 6.02975 6.03029 6.03153 6.03375 6.03560 6.03782 6.03885 6.03944 6.04024 6.04120 6.04343 6.04694 6.04845 6.04984 6.05321 6.05348 6.05619 6.05749 6.05886 6.06038 6.06233 6.06401 6.06431 6.06786 6.06937 6.07102 6.07289 6.07370 6.07500 6.07718 6.07925 6.08297 6.08349 6.08552 6.08695 6.08765 6.09002 6.09230 6.09400 6.09670 6.09742 6.09890 6.10108 6.10246 6.10575 6.10678 6.11171 6.11285 6.11361 6.11443 6.11592 6.11767 6.11984 6.12118 6.12461 6.12637 6.12707 6.12843 6.13058 6.13312 6.13378 6.13610 6.13850 6.13927 6.14132 6.14290 6.14636 6.14654 6.14825 6.14975 6.15081 6.15219 6.15389 6.15531 6.15590 6.15726 6.16043 6.16355 6.16453 6.16685 6.16967 6.17044 6.17178 6.17410 6.17566 6.17643 6.17689 6.17904 6.18004 6.18124 6.18388 6.18583 6.18861 6.18992 6.19068 6.19340 6.19485 6.19661 6.19718 6.20023 6.20247 6.20433 6.20612 6.20701 6.20896 6.21336 6.21472 6.21591 6.21759 6.22104 6.22245 6.22320 6.22466 6.22583 6.22813 6.22997 6.23277 6.23430 6.23498 6.23835 6.23868 6.24176 6.24402 6.24648 6.24831 6.24876 6.24999 6.25385 6.25688 6.25900 6.26166 6.26251 6.26332 6.26688 6.26861 6.26988 6.27229 6.27356 6.27525 6.27685 6.28000 6.28184 6.28236 6.28529 6.28679 6.28727 6.28875 6.29200 6.29394 6.29642 6.29821 6.30057 6.30299 6.30357 6.30693 6.30843 6.31231 6.31309 6.31755 6.31833 6.32001 6.32243 6.32320 6.32445 6.32734 6.33015 6.33517 6.33667 6.33810 6.34097 6.34329 6.34681 6.34927 6.35073 6.35227 6.35505 6.35621 6.35860 6.36105 6.36139 6.36224 6.36655 6.36809 6.36906 6.37301 6.37423 6.37681 6.38106 6.38213 6.38453 6.38593 6.38985 6.39379 6.39537 6.39620 6.39762 6.40080 6.40561 6.40694 6.40925 6.41049 6.41358 6.41427 6.41492 6.41791 6.42049 6.42293 6.42609 6.42869 6.42968 6.43356 6.43456 6.43647 6.43815 6.44000 6.44441 6.44619 6.44855 6.45115 6.45192 6.45304 6.45661 6.45805 6.46006 6.46491 6.46628 6.46696 6.46967 6.47154 6.47412 6.47670 6.47992 6.48200 6.48677 6.48912 6.49014 6.49265 6.49385 6.49420 6.49694 6.49862 6.50151 6.50714 6.50811 6.51003 6.51151 6.51425 6.51537 6.51812 6.51916 6.52304 6.52561 6.52649 6.53197 6.53238 6.53351 6.53682 6.54000 6.54158 6.54429 6.54716 6.54899 6.55059 6.55246 6.55452 6.55530 6.55890 6.56165 6.56385 6.56410 6.56789 6.56954 6.57174 6.57317 6.57729 6.57898 6.58036 6.58276 6.58479 6.58625 6.58919 6.59030 6.59310 6.59638 6.60002 6.60194 6.60364 6.60590 6.60968 6.61093 6.61234 6.61522 6.61606 6.61890 6.62053 6.62363 6.62418 6.62823 6.62950 6.63135 6.63435 6.63676 6.63971 6.64158 6.64388 6.64565 6.64743 6.64808 6.65119 6.65518 6.66012 6.66227 6.66241 6.66381 6.66796 6.66958 6.67209 6.67266 6.67412 6.67476 6.67961 6.68468 6.68597 6.68704 6.69135 6.69339 6.69444 6.69959 6.70092 6.70569 6.70590 6.71104 6.71313 6.71409 6.71630 6.71859 6.72058 6.72308 6.72427 6.72972 6.73283 6.73607 6.73851 6.73969 6.74185 6.74504 6.74628 6.75132 6.75372 6.75618 6.75797 6.75944 6.76442 6.76759 6.76907 6.77000 6.77485 6.77680 6.77869 6.78409 6.78568 6.78664 6.78848 6.79369 6.79449 6.79804 6.79852 6.80561 6.80659 6.81041 6.81245 6.81586 6.81840 6.81973 6.82180 6.82503 6.82723 6.83110 6.83307 6.83570 6.83845 6.84193 6.84588 6.84676 6.84890 6.85174 6.85215 6.85379 6.85744 6.86373 6.86490 6.86720 6.86969 6.87115 6.87285 6.87820 6.87880 6.88246 6.88782 6.88962 6.89161 6.89305 6.89441 6.89917 6.90253 6.90413 6.90697 6.91098 6.91240 6.91551 6.91704 6.91856 6.91946 6.92594 6.92896 6.93018 6.93376 6.93706 6.93922 6.94034 6.94269 6.94635 6.94937 6.94991 6.95262 6.95497 6.95982 6.96094 6.96238 6.96551 6.96617 6.96747 6.97135 6.97320 6.97793 6.98457 6.98733 6.98898 6.99083 6.99394 6.99517 6.99748 7.00095 7.00240 7.00523 7.00747 7.00955 7.01416 7.01876 7.02132 7.02535 7.02761 7.02808 7.03118 7.03558 7.03566 7.03970 7.04268 7.04453 7.04636 7.04752 7.05130 7.05243 7.05664 7.05925 7.06066 7.06639 7.07050 7.07303 7.07761 7.08003 7.08151 7.08538 7.08630 7.08791 7.09328 7.09477 7.10112 7.10261 7.10741 7.10973 7.11534 7.11912 7.12380 7.12572 7.12879 7.13165 7.13366 7.13734 7.14101 7.14502 7.14764 7.14912 7.15563 7.15673 7.16198 7.16364 7.16836 7.16898 7.17091 7.17536 7.18012 7.18354 7.18597 7.18782 7.19219 7.19478 7.19594 7.20163 7.20479 7.20927 7.21039 7.21350 7.21441 7.22167 7.22353 7.22802 7.22947 7.23254 7.23338 7.24038 7.24417 7.24885 7.25025 7.25235 7.25603 7.25941 7.26719 7.27183 7.27294 7.27574 7.27629 7.27979 7.28151 7.28592 7.28751 7.28998 7.29359 7.29655 7.29859 7.30141 7.30302 7.30955 7.31100 7.31530 7.31628 7.31955 7.32196 7.32493 7.32567 7.32849 7.33069 7.33278 7.33389 7.33729 7.33987 7.34485 7.34817 7.35141 7.35223 7.35617 7.35828 7.36107 7.36386 7.36666 7.36961 7.37157 7.37409 7.37511 7.37965 7.38174 7.38480 7.38633 7.38999 7.39126 7.39587 7.39626 7.40004 7.40266 7.40628 7.40786 7.41117 7.41339 7.41738 7.41974 7.42044 7.42292 7.42601 7.43016 7.43297 7.43433 7.43869 7.44277 7.44591 7.45107 7.45141 7.45650 7.45981 7.46069 7.46675 7.47054 7.47455 7.47747 7.48081 7.48679 7.49199 7.49492 7.49849 7.50050 7.50243 7.50626 7.50817 7.50885 7.51049 7.51461 7.51783 7.51922 7.52209 7.52255 7.52845 7.53024 7.53406 7.53804 7.53926 7.54369 7.54510 7.54869 7.55159 7.55260 7.55673 7.55771 7.56069 7.56240 7.56355 7.56785 7.57075 7.57280 7.57642 7.58227 7.58422 7.58700 7.58762 7.59153 7.59410 7.59606 7.59699 7.60141 7.60547 7.60559 7.60858 7.61235 7.61367 7.61626 7.61919 7.61953 7.62411 7.62598 7.62871 7.63050 7.63232 7.63488 7.63755 7.64057 7.64226 7.64399 7.64777 7.65014 7.65242 7.65507 7.65818 7.65884 7.66391 7.66797 7.67019 7.67224 7.67485 7.67817 7.68119 7.68299 7.68473 7.68865 7.69084 7.69194 7.69290 7.69882 7.70245 7.70338 7.70549 7.70928 7.71121 7.71270 7.71522 7.72044 7.72415 7.72780 7.73027 7.73424 7.73505 7.73860 7.73984 7.74138 7.74469 7.74916 7.75342 7.75463 7.75655 7.75910 7.76128 7.76326 7.76676 7.76954 7.77067 7.77396 7.77485 7.77549 7.77646 7.78198 7.78289 7.78495 7.79074 7.79331 7.79664 7.79842 7.80320 7.80913 7.81066 7.81134 7.81604 7.81871 7.82104 7.82420 7.82892 7.83035 7.83317 7.83756 7.83882 7.84327 7.84409 7.84899 7.85159 7.85246 7.85636 7.85804 7.85899 7.86164 7.86485 7.86842 7.86941 7.87393 7.87725 7.88092 7.88403 7.88499 7.88858 7.88962 7.89220 7.89252 7.89848 7.89969 7.90429 7.90504 7.91071 7.91147 7.91408 7.91828 7.92043 7.92250 7.92560 7.92652 7.93016 7.93257 7.93534 7.93715 7.94310 7.94648 7.94738 7.94937 7.95306 7.95748 7.95780 7.96192 7.96609 7.96697 7.96900 7.97458 7.97939 7.98164 7.98537 7.98717 7.98937 7.99116 7.99712 7.99861 8.00142 8.00739 8.01129 8.01434 8.01796 8.01910 8.02087 8.02531 8.02860 8.03012 8.03309 8.03532 8.03748 8.03892 8.04176 8.04444 8.04613 8.04773 8.04991 8.05140 8.05415 8.05473 8.06052 8.06345 8.06553 8.06684 8.07541 8.07760 8.08041 8.08175 8.08240 8.08502 8.08852 8.09001 8.09418 8.09721 8.10005 8.10305 8.10535 8.10891 8.10951 8.11529 8.11706 8.12151 8.12231 8.12406 8.12698 8.13030 8.13321 8.13817 8.14147 8.14374 8.14690 8.14842 8.14936 8.15181 8.15496 8.15510 8.15948 8.16049 8.16544 8.16845 8.17090 8.17251 8.17625 8.17819 8.18078 8.18355 8.18457 8.18625 8.19176 8.19552 8.19587 8.19823 8.20256 8.20361 8.20455 8.20659 8.20916 8.21147 8.21704 8.21920 8.22411 8.22621 8.22655 8.22742 8.22912 8.23304 8.23715 8.23885 8.24128 8.24373 8.24606 8.25101 8.25406 8.25555 8.25812 8.26217 8.26262 8.26532 8.26636 8.26974 8.27109 8.27547 8.27748 8.28002 8.28298 8.28763 8.28920 8.29245 8.29352 8.29574 8.29906 8.29953 8.30194 8.30604 8.30767 8.31083 8.31657 8.31756 8.31971 8.32276 8.32470 8.32808 8.32880 8.33247 8.33460 8.33508 8.33932 8.34161 8.34611 8.34749 8.34909 8.35301 8.35357 8.35721 8.36021 8.36379 8.36458 8.36696 8.37062 8.37317 8.37737 8.37852 8.38206 8.38411 8.38566 8.38887 8.39217 8.39411 8.39745 8.39915 8.40063 8.40192 8.40677 8.41129 8.41283 8.41560 8.42130 8.42387 8.42643 8.42812 8.42897 8.43101 8.43469 8.43723 8.43936 8.44036 8.44210 8.44636 8.44764 8.45228 8.45682 8.45916 8.46080 8.46288 8.46409 8.46470 8.47112 8.47295 8.47778 8.47965 8.48028 8.48233 8.48498 8.48731 8.48944 8.49263 8.49411 8.49855 8.50058 8.50332 8.50445 8.50912 8.51325 8.51444 8.51586 8.51976 8.52374 8.52509 8.52760 8.53068 8.53300 8.53408 8.53573 8.54125 8.54393 8.54573 8.55028 8.55148 8.55787 8.55939 8.56347 8.56516 8.56776 8.57244 8.57340 8.57887 8.58131 8.58349 8.58586 8.58777 8.59082 8.59354 8.59875 8.60044 8.60448 8.60726 8.60825 8.60900 8.61067 8.61297 8.61724 8.61782 8.62162 8.62479 8.62652 8.63096 8.63373 8.63546 8.63771 8.64071 8.64329 8.65122 8.65142 8.65427 8.65739 8.66222 8.66304 8.66926 8.67019 8.67460 8.67794 8.68102 8.68303 8.68421 8.68904 8.69204 8.69336 8.69607 8.69953 8.70358 8.70446 8.70645 8.71080 8.71211 8.71321 8.71961 8.72264 8.72463 8.72618 8.73279 8.73307 8.73446 8.74269 8.74348 8.74703 8.74912 8.75516 8.75665 8.75723 8.75983 8.76369 8.76607 8.77094 8.77945 8.78087 8.78531 8.78569 8.79312 8.79508 8.79562 8.79787 8.80721 8.80871 8.81144 8.81410 8.81740 8.81974 8.82337 8.82700 8.82968 8.83331 8.83469 8.83855 8.84022 8.84270 8.84620 8.85059 8.85464 8.85847 8.85953 8.86289 8.86719 8.87205 8.87394 8.87850 8.88336 8.88525 8.88798 8.89114 8.89621 8.89729 8.89874 8.90196 8.90265 8.90602 8.91150 8.91303 8.91428 8.91701 8.91978 8.92453 8.93008 8.93043 8.93259 8.93821 8.93970 8.94289 8.94492 8.94940 8.95280 8.95408 8.95905 8.95993 8.96151 8.96483 8.97124 8.97267 8.97938 8.98120 8.98400 8.98564 8.99052 8.99390 8.99618 8.99776 9.00193 9.00286 9.00689 9.01232 9.01479 9.01829 9.02237 9.02511 9.02690 9.03143 9.03280 9.03335 9.03818 9.03910 9.04037 9.04459 9.04582 9.04878 9.04983 9.05591 9.06183 9.06490 9.06915 9.07332 9.07607 9.07780 9.08062 9.08316 9.08575 9.08709 9.09181 9.09716 9.10221 9.10389 9.10945 9.11074 9.11530 9.11717 9.12148 9.12643 9.12749 9.13188 9.13396 9.13766 9.13853 9.14458 9.14824 9.15582 9.15798 9.16220 9.16744 9.17148 9.17346 9.17703 9.18132 9.18708 9.18926 9.19327 9.19972 9.20067 9.20706 9.21243 9.21454 9.21774 9.21842 9.22288 9.22506 9.22941 9.23682 9.23847 9.24255 9.25194 9.25538 9.25965 9.26209 9.26796 9.27575 9.27771 9.28051 9.28685 9.29159 9.29348 9.29673 9.30096 9.30788 9.31444 9.31913 9.32438 9.33122 9.33674 9.34072 9.34928 9.35158 9.35926 9.36235 9.37000 9.37629 9.38434 9.38638 9.39109 9.39942 9.40618 9.41343 9.41658 9.42021 9.42715 9.43540 9.43748 9.44002 9.44479 9.44931 9.45625 9.46244 9.47108 9.47297 9.47711 9.48384 9.48960 9.49437 9.50939 9.51885 9.52012 9.53141 9.53698 9.54258 9.54798 9.55374 9.55547 9.55893 9.56984 9.57574 9.58039 9.58206 9.58309 9.58759 9.58973 9.59377 9.60499 9.60936 9.61566 9.61885 9.62010 9.62099 9.62885 9.62999 9.63365 9.64156 9.64815 9.65375 9.66072 9.66774 9.67731 9.67874 9.68226 9.68811 9.69200 9.69482 9.69532 9.69921 9.70281 9.70536 9.70747 9.71075 9.71262 9.71418 9.71910 9.72107 9.72297 9.72549 9.72964 9.73290 9.73547 9.74053 9.74371 9.74400 9.75002 9.75543 9.75909 9.76280 9.76453 9.76713 9.77189 9.77481 9.77580 9.77908 9.78434 9.78880 9.79257 9.79941 9.80036 9.80465 9.80938 9.81907 9.82109 9.82719 9.83055 9.83254 9.83327 9.83710 9.84065 9.85338 9.85737 9.86681 9.87155 9.88247 9.88780 9.89853 9.89910 9.90302 9.91137 9.91559 9.94674 9.96377 9.96998 9.97521 9.99027 9.99816 10.01518 10.03112 10.03303 10.04259 10.05252 10.05774 10.06596 10.06840 10.07094 10.07959 10.08089 10.08548 10.08734 10.08840 10.09240 10.09388 10.09580 10.09997 10.10213 10.10820 10.10918 10.10979 10.11172 10.11703 10.11849 10.12018 10.12577 10.12795 10.13342 10.13950 10.14302 10.15318 10.15754 10.16497 10.16996 10.17066 10.17517 10.17789 10.18562 10.19119 10.19680 10.20628 10.20778 10.21148 10.21461 10.21716 10.22300 10.23243 10.23753 10.24298 10.24758 10.25053 10.25423 10.26179 10.26332 10.28168 10.28740 10.29482 10.30052 10.30491 10.31242 10.31725 10.32154 10.32659 10.33162 10.33922 10.35081 10.35863 10.36036 10.36778 10.37582 10.37716 10.38174 10.39351 10.40994 10.41497 10.42457 10.42988 10.43386 10.44627 10.45099 10.45531 10.46643 10.46852 10.47679 10.48070 10.48832 10.49182 10.49437 10.50166 10.50556 10.50968 10.51230 10.51338 10.52393 10.52935 10.53824 10.54233 10.54747 10.55140 10.56378 10.57109 10.57601 10.58299 10.59754 10.61532 10.61824 10.62471 10.63593 10.64099 10.67462 10.68309 10.69470 10.70105 10.72467 10.75741 10.77420 10.79956 10.85395 10.90373 11.04388 11.05032 11.09325 11.15714 11.27017 11.28456 11.29211 11.36143 11.39983 11.42861 11.44880 11.46605 11.48107 11.49402 11.51148 11.51544 11.53395 11.56893 11.60671 11.62762 11.64506 11.67810 11.78115 11.79897 11.84002 11.88294 11.90269 11.91320 11.95621 11.98332 11.98911 11.99819 12.01435 12.05941 12.06656 12.07649 12.08040 12.09930 12.11270 12.15936 12.17067 12.20286 12.21469 12.26276 12.26564 12.28194 12.29095 12.29561 12.30115 12.31812 12.32975 12.33611 12.34878 12.35615 12.35902 12.37128 12.39379 12.41163 12.42291 12.43253 12.45409 12.46753 12.47267 12.48482 12.48841 12.50180 12.51085 12.52796 12.55197 12.94033 22.82643 23.04759 23.05706 23.23342 23.29419 23.30811 23.32059 23.38193 23.40454 23.40787 23.45409 23.69183 24.05539 24.06146 24.25760 24.26960 24.28825 24.31414 24.34840 24.38059 24.38805 24.40581 24.43345 24.48661 24.52935 24.56971 24.76322 24.83811 25.05539 25.30098 25.31551 25.58221 25.58726 25.66319 25.68530 25.72194 25.72548 25.73079 25.76849 25.80678 25.81836 25.84189 25.88437 26.12854 30.01432 32.28584 33.54538 33.74505 51.50033 Mulliken charges: 1 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 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 Ru Cl Cl N N N C H C C H C H C C C H C C H C C H H H C H H H C H H H C C C H C C H C C H H H C H H H C H H H C H C H C H C H C H C C H H H C H H H C H H H C C H H H C H H H C H H H C C C C C C H H H H H -1.190447 -0.617375 -0.614352 -0.240096 -0.195986 0.130412 0.543625 0.130390 1.094063 0.041867 0.119414 0.054000 0.122852 -0.273964 0.083210 -0.102665 0.059657 0.132614 -0.139889 0.067856 0.110800 -0.236178 0.095438 0.111789 0.083498 -0.341244 0.100358 0.113503 0.108747 -0.294734 0.086504 0.075838 0.123151 -0.169841 0.154266 -0.160011 0.053858 0.143352 -0.095141 0.068577 0.034416 -0.278847 0.073741 0.087541 0.154678 -0.346131 0.108379 0.106971 0.115180 -0.286506 0.109329 0.074680 0.075501 0.024827 0.155523 -0.105197 0.149500 -0.107474 0.172626 -0.099207 0.155248 0.057185 0.143884 0.281429 -0.317774 0.113408 0.064802 0.061244 -0.335265 0.100787 0.060609 0.059673 -0.266407 0.056491 0.062123 0.074356 0.276732 -0.269721 0.057576 0.076578 0.056139 -0.345416 0.120680 0.062868 0.058324 -0.319942 0.116100 0.057193 0.054299 -0.188490 -0.087609 0.003544 -0.015521 -0.160699 -0.143468 0.146455 0.109156 0.132540 0.129023 0.144616 -0.00000 0.4520 0.4909 0.6122 0.9056 -301.8730 -299.1518 -288.4052 -25.4966 1.8445 -1.9190 -5.3963 -2.6752 8.0714 -25.4966 1.8445 -1.9190 -264.4844 204.1159 10.2863 11.6989 25.5158 46.9484 -46.1389 78.4761 62.7595 -13.9739 -10877.3601 -8903.0607 -14220.0350 2456.2237 457.0086 2130.4809 105.6560 482.5847 93.3006 -3167.1852 -4014.2529 -4067.2974 -6.1858 216.9107 867.5057 0 -2771.9686057 1.429E-6 -4.0119981,-1.9889227,6.0009208,-18.9561205,1.3713691,-1.426724 C01 [X(C41H53Cl2N3Ru1)] 0.1778465 0.193132 0.240864 706.4348000000003 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