Gaussian 16 GINC-C22-2 GIOCCHI CAAC2_styrene_metatheis_TS_D_SP, SP CHLOROFORM ES64L-G16RevB.01 29-Jan-2020 Gaussian 16 20-Dec-2017 ES64L-G16RevB.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=CHLOROFORM,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 0 642.3893 AuxInfo=1/1/N:37,71,15,19,11,35,32,76,79,80,27,29,25,78,77,7,5,31,24,75,23,10,6,4;49,60,52,53,63,64,51,50,62,61,46,44,48,59;41;2;3;1/E:(1,2)(3,4)(6,7)(9,10)(12,13)(14,15)(18,19);(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14);;;;/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,21.3;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3;1.2;;;/rA:85RuClClNC3CCHHCCHHHCHHHCHHHC3C3C3HC3HC3HC3CHHCHCHHHC3HHC3HCHC3C3C3C3C3C3HHHHHC3C3C3C3C3C3HHHHHHCHHHC3C3C3C3C3C3HHHHH/rB:s1;s1;;s1s4;s5;s6;s7;s7;s4s7;s6;s11;s11;s11;s10;s15;s15;s15;s10;s19;s19;s19;s4;s23;s24;s25;s25;s27;s27;s29;s23s29;s24;s32;s32;s31;s35;s35;s37;s37;s37;s1;s41;s41;;s44;s1s44;s46;s46;;s48;s48;s49s51;s49s50;s50;s51;s52;s53;s49;s44;;s59;s59;s60s62;s60s61;s61;s62;s63;s64;s60;s35;s32;s71;s71;s71;s6;;s75;s75;s76s78;s76s77;s77;s78;s79;s80;s76;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /global/hds/software/cpu/non-eb/Gaussian/g16_B.01/l1.exe "/global/work/giocchi/2065055/CAAC2_styrene_metatheis_TS_D_SP/Gau-53513.inp" -scrdir="/global/work/giocchi/2065055/CAAC2_styrene_metatheis_TS_D_SP/" MEM=15000MB NPROCSHARED=5 LINDAWORKERS=cib22-2,cib22-3,cib22-4,cib22-6 chk=CAAC2_styrene_metatheis_TS_D_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=7,74=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=7/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 CAAC2_styrene_metatheis_TS_D_SP, SP CHLOROFORM 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 85 102 35 35 14 12 12 12 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 1 12 1 12 1 12 12 1 1 12 1 12 1 1 1 12 1 1 12 1 12 1 12 12 12 12 12 12 1 1 1 1 1 12 12 12 12 12 12 1 1 1 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 12.0000000 12.0000000 12.0000000 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 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 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 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 0 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 1 0 1 0 1 0 0 1 1 0 1 0 1 1 1 0 1 1 0 1 0 1 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 1 1 1 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 3.6000000 3.6000000 3.6000000 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 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 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 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 /global/hds/software/cpu/non-eb/Gaussian/g16_B.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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 591328 NPrTT= 1827748 LenC2= 417900 LenP2D= 851803. LDataN: DoStor=T MaxTD1=10 Len= 848 NBasis= 3727 RedAO= T EigKep= 1.24D-06 NBF= 3727 NBsUse= 3727 1.00D-06 EigRej= -1.00D+00 NBFU= 3727 (5D, 7F) 8 9 12 13 14 16 17 18 20 21 22 26 28 30 33 34 36 38 39 40 42 43 45 47 54 55 56 57 58 65 66 67 68 69 70 72 73 74 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 5 6 7 10 11 15 19 23 24 25 27 29 31 32 35 37 41 44 46 48 49 50 51 52 53 59 60 61 62 63 64 71 75 76 77 78 79 80 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 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 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 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 6 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 1 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 1 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 6 No pseudopotential on this center. 61 6 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 6 No pseudopotential on this center. 64 6 No pseudopotential on this center. 65 1 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 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 1 No pseudopotential on this center. 74 1 No pseudopotential on this center. 75 6 No pseudopotential on this center. 76 6 No pseudopotential on this center. 77 6 No pseudopotential on this center. 78 6 No pseudopotential on this center. 79 6 No pseudopotential on this center. 80 6 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 216 2126 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) -0.1990554881 PCM UAHF Total charges None On-the-fly selection Chloroform 4.711300 2.090627 0.0922613 0.0772300 0.0576460 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= 4294 4285 4285 4291 4294 MxSgAt= 85 MxSgA2= 85. 1 Closed 1 1 1 -2541.92469480624 -2542.08122748573 -0.156532679490 -2542.25205776306 -0.170830277330 -2542.25442776602 -0.002370002952 -2542.25519170742 -0.000763941406 -2542.25548466940 -0.000292961979 -2542.25561166636 -0.000126996961 -2542.25566961613 -0.000057949766 -2542.25569908467 -0.000029468542 -2542.25571371219 -0.000014627518 -2542.25572141010 -0.000007697909 -2542.25572558986 -0.000004179760 -2542.25572798091 -0.000002391056 -2542.25572936895 -0.000001388035 -2542.25573019444 -0.000000825491 -2542.25573069347 -0.000000499027 -2542.25573069 16 2.469578789198e+03 -1.824128821492e+04 7.074212778454e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1966080000 LenX= 1923281918 LenY= 1901905166 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. PT83.600S 2020-01-30T13:28:21.000+01:00 0 -2542.2557307 1.057E-6 -2.8518676,-2.5318744,5.383742,-9.8166614,5.7862031,-1.7613126 C01 [X(C38H43Cl2N1Ru1)] -1.0954204 1.3318163 -0.1264877 642.3893 AuxInfo=1/1/N:37,71,15,19,11,35,32,76,79,80,27,29,25,78,77,7,5,31,24,75,23,10,6,4;49,60,52,53,63,64,51,50,62,61,46,44,48,59;41;2;3;1/E:(1,2)(3,4)(6,7)(9,10)(12,13)(14,15)(18,19);(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14);;;;/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,21.3;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3;1.2;;;/rA:85RuClClNC3CCHHCCHHHCHHHCHHHC3C3C3HC3HC3HC3CHHCHCHHHC3HHC3HCHC3C3C3C3C3C3HHHHHC3C3C3C3C3C3HHHHHHCHHHC3C3C3C3C3C3HHHHH/rB:s1;s1;;s1s4;s5;s6;s7;s7;s4s7;s6;s11;s11;s11;s10;s15;s15;s15;s10;s19;s19;s19;s4;s23;s24;s25;s25;s27;s27;s29;s23s29;s24;s32;s32;s31;s35;s35;s37;s37;s37;s1;s41;s41;;s44;s1s44;s46;s46;;s48;s48;s49s51;s49s50;s50;s51;s52;s53;s49;s44;;s59;s59;s60s62;s60s61;s61;s62;s63;s64;s60;s35;s32;s71;s71;s71;s6;;s75;s75;s76s78;s76s77;s77;s78;s79;s80;s76;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;