Gaussian 16 GINC-C3-16 GIOCCHI CAAC2_styrene_metathesis_MCB_formation_B_NEW_SP_M06L_GD3, SP CHLOROFORM ES64L-G16RevC.01 6-Dec-2020 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RM06L GenECP SP #P # M06L/GENECP 5D 7F # GEOM=CHECK # GUESS=READ # GFINPUT # NOSYMM # INT=ULTRAFINE # EMPIRICALDISPERSION=GD3 # 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:37,47,15,19,11,35,32,52,55,56,27,29,25,54,53,7,5,31,24,51,23,10,6,4;42,41,76,79,80,78,77,75;45,65,68,69,67,66,64;2;3;1/E:(1,2)(3,4)(6,7)(9,10)(12,13)(14,15)(18,19);(4,5)(6,7);(3,4)(5,6);;;/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;1.2,2.3,3.3,4.3,5.3,6.3,7.3;;;/rA:85RuClClNC3CCHHCCHHHCHHHCHHHC3C3C3HC3HC3HC3CHHCHCHHHC3CHHC3HCHHHC3C3C3C3C3C3HHHHHHHC3C3C3C3C3C3HHHHHC3C3C3C3C3C3HHHHH/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;;s1s41;s42;s42;s1;s35;s32;s47;s47;s47;s6;;s51;s51;s52s54;s52s53;s53;s54;s55;s56;s52;s41;s45;s45;;s64;s64;s65s67;s65s66;s66;s67;s68;s69;s65;s41;;s75;s75;s76s78;s76s77;s77;s78;s79;s80;s76;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/users/giocchi/1625896/CAAC2_styrene_metathesis_MCB_formation_B_NEW_SP_M06L_GD3/Gau-27340.inp" -scrdir="/cluster/work/users/giocchi/1625896/CAAC2_styrene_metathesis_MCB_formation_B_NEW_SP_M06L_GD3/" MEM=172000MB NPROCSHARED=40 chk=CAAC2_styrene_metathesis_MCB_formation_B_NEW_SP_M06L_GD3 #P # M06L/GENECP 5D 7F # GEOM=CHECK # GUESS=READ # GFINPUT # NOSYMM # 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=-53,75=-5,116=-2,124=31/1,2,3 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_metathesis_MCB_formation_B_NEW_SP_M06L_GD3, SP CHLOROFOR 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 12 1 1 12 1 12 1 1 1 12 12 12 12 12 12 1 1 1 1 1 1 1 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 12.0000000 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 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 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 0 1 1 0 1 0 1 1 1 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 0 0 0 0 1 1 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 3.6000000 1.0000000 1.0000000 3.6000000 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 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 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 591328 NPrTT= 1827748 LenC2= 412110 LenP2D= 840554. LDataN: DoStor=T MaxTD1=10 Len= 848 Number of processors reduced to 35 by ecpmxn. NBasis= 3727 RedAO= T EigKep= 1.36D-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 43 44 46 48 49 50 57 58 59 60 61 62 63 70 71 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 42 45 47 51 52 53 54 55 56 64 65 66 67 68 69 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 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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 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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 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 1 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 6 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 1 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 1 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 6 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 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= 4134 DFT=T Ex+Corr=M06L 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=131 85 85 85 1.00e+00 60 T Grimme-D3 -0.0128499091 PCM UAHF Total charges None On-the-fly selection Chloroform 4.711300 2.090627 0.0967957 0.0696400 0.0535695 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= 4331 4331 4331 4331 4331 MxSgAt= 85 MxSgA2= 85. 1 Closed 1 1 1 -2543.99032174563 -2544.13976993315 -0.149448187515 -2544.29668310927 -0.156913176122 -2544.30072914131 -0.004046032045 -2544.30157419791 -0.000845056601 -2544.30185286392 -0.000278666004 -2544.30197362136 -0.000120757440 -2544.30202733467 -0.000053713309 -2544.30205296347 -0.000025628804 -2544.30206610483 -0.000013141364 -2544.30207320560 -0.000007100763 -2544.30207726614 -0.000004060538 -2544.30207727 12 2.472311917005e+03 -1.813506499750e+04 7.017759190286e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 22544384000 LenX= 22501426611 LenY= 22480049859 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. PT373596.800S Mon Dec 7 01:35:52 2020 0 -2544.3020773 2.667E-6 -5.4576575,2.4384876,3.0191698,-11.7677379,0.7529684,9.2282383 C01 [X(C38H43Cl2N1Ru1)] -0.9848024 1.176756 -0.3536275 642.3893 AuxInfo=1/1/N:37,47,15,19,11,35,32,52,55,56,27,29,25,54,53,7,5,31,24,51,23,10,6,4;42,41,76,79,80,78,77,75;45,65,68,69,67,66,64;2;3;1/E:(1,2)(3,4)(6,7)(9,10)(12,13)(14,15)(18,19);(4,5)(6,7);(3,4)(5,6);;;/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;1.2,2.3,3.3,4.3,5.3,6.3,7.3;;;/rA:85RuClClNC3CCHHCCHHHCHHHCHHHC3C3C3HC3HC3HC3CHHCHCHHHC3CHHC3HCHHHC3C3C3C3C3C3HHHHHHHC3C3C3C3C3C3HHHHHC3C3C3C3C3C3HHHHH/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;;s1s41;s42;s42;s1;s35;s32;s47;s47;s47;s6;;s51;s51;s52s54;s52s53;s53;s54;s55;s56;s52;s41;s45;s45;;s64;s64;s65s67;s65s66;s66;s67;s68;s69;s65;s41;;s75;s75;s76s78;s76s77;s77;s78;s79;s80;s76;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;