Gaussian 16 GINC-C1-12 GIOCCHI SP+PCM(CHCl3) ES64L-G16RevC.01 8-Jan-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RPBEPBE GenECP SP #P # PBEPBE/GENECP 5D 7F # GEOM=CHECK # GUESS=READ # NOSYMM # GFINPUT# EMPIRICALDISPERSION=GD3BJ # IOP(3/174=1000000,3/175=358940,3/177=12092,3/178=5938951) # SCRF=(PCM,SOLVENT=CHLOROFORM,READ) # SCF=(VSHIFT=300,NOVARACC,MAXCYCLE=180,CONVER=5) # INT=(ULTRAFINE) # 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 0 462.22879999999964 AuxInfo=1/1/N:53,40,42,9,13,17,26,24,28,22,30,34,37,6,4,36,33,39,21,32,5,2,3;46;44;45;1/E:(2,3)(4,5)(8,9)(10,11)(12,13)(17,18);;;;/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.3,17.3,18.3,19.3,20.3;1.2;;;/rA:56RuCNC3CCHHCHHHCHHHCHHHC3C3HC3HC3HC3HC3HC3C3C3HC3C3HC3CHCHClClC3HHHHHHCHHH/rB:;;s1s2s3;s3;s2s5;s6;s6;s5;s9;s9;s9;s5;s13;s13;s13;s2;s17;s17;s17;s2;s21;s22;s22;s24;s24;s26;s26;s28;s21s28;s30;s3;s32;s33;s34;s34;s36;s37;s32s37;s33;s40;s39;s42;s1;s1;s1;s46;s46;s42;s42;s40;s40;s36;s53;s53;s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/users/giocchi/1785721/C4_CH2_TS_rotation/Gau-65068.inp" -scrdir="/cluster/work/users/giocchi/1785721/C4_CH2_TS_rotation/" MEM=94000MB NPROCSHARED=20 LINDAWORKERS=c1-12-ib:2 CHK=C4_CH2_TS_rotation #P # PBEPBE/GENECP 5D 7F # GEOM=CHECK # GUESS=READ # NOSYMM # GFINPUT 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=300,38=6,53=7/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 SP+PCM(CHCl3) 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 56 102 12 14 12 12 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 12 1 12 1 12 1 12 1 12 12 12 1 12 12 1 12 12 1 12 1 35 35 12 1 1 1 1 1 1 12 1 1 1 101.9037000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 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 12.0000000 1.0078250 12.0000000 1.0078250 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 12.0000000 1.0078250 34.9688527 34.9688527 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 1 0 1 0 1 0 1 0 0 0 1 0 0 1 0 0 1 0 1 3 3 0 1 1 1 1 1 1 0 1 1 1 221.7600000 3.6000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 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 3.6000000 1.0000000 3.6000000 1.0000000 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 3.6000000 1.0000000 14.2400000 14.2400000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 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= 261003 NPrTT= 837199 LenC2= 209467 LenP2D= 456259. LDataN: DoStor=T MaxTD1=10 Len= 848 NBasis= 2482 RedAO= T EigKep= 1.56D-06 NBF= 2482 NBsUse= 2482 1.00D-06 EigRej= -1.00D+00 NBFU= 2482 (5D, 7F) 1 S 14 1.000 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 1.000 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 1.000 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 1.000 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 1.000 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 1.000 2.8296000000e-02 1.0000000000e+00 P 11 1.000 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 1.000 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 1.000 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 1.000 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 1.000 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 1.000 2.4842000000e-02 1.0000000000e+00 D 10 1.000 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 1.000 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 1.000 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 1.000 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 1.000 4.6455000000e-02 1.0000000000e+00 F 1 1.000 2.8980000000e+00 1.0000000000e+00 F 1 1.000 9.5880000000e-01 1.0000000000e+00 F 1 1.000 3.1720000000e-01 1.0000000000e+00 G 1 1.000 1.7100000000e+00 1.0000000000e+00 G 1 1.000 5.7780000000e-01 1.0000000000e+00 H 1 1.000 1.1646000000e+00 1.0000000000e+00 2 S 9 1.000 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 1.000 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 1.000 7.3550000000e-01 1.0000000000e+00 S 1 1.000 2.9050000000e-01 1.0000000000e+00 S 1 1.000 1.1110000000e-01 1.0000000000e+00 P 3 1.000 3.4510000000e+01 7.9150000000e+00 2.3680000000e+00 5.3780000000e-03 3.6132000000e-02 1.4249300000e-01 P 1 1.000 8.1320000000e-01 1.0000000000e+00 P 1 1.000 2.8900000000e-01 1.0000000000e+00 P 1 1.000 1.0070000000e-01 1.0000000000e+00 D 1 1.000 1.8480000000e+00 1.0000000000e+00 D 1 1.000 6.4900000000e-01 1.0000000000e+00 D 1 1.000 2.2800000000e-01 1.0000000000e+00 F 1 1.000 1.4190000000e+00 1.0000000000e+00 F 1 1.000 4.8500000000e-01 1.0000000000e+00 G 1 1.000 1.0110000000e+00 1.0000000000e+00 3 S 9 1.000 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 1.000 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 1.000 1.0540000000e+00 1.0000000000e+00 S 1 1.000 4.1180000000e-01 1.0000000000e+00 S 1 1.000 1.5520000000e-01 1.0000000000e+00 S 1 1.000 5.4640000000e-02 1.0000000000e+00 P 3 1.000 4.9330000000e+01 1.1370000000e+01 3.4350000000e+00 5.5330000000e-03 3.7962000000e-02 1.4902800000e-01 P 1 1.000 1.1820000000e+00 1.0000000000e+00 P 1 1.000 4.1730000000e-01 1.0000000000e+00 P 1 1.000 1.4280000000e-01 1.0000000000e+00 P 1 1.000 4.4020000000e-02 1.0000000000e+00 D 1 1.000 2.8370000000e+00 1.0000000000e+00 D 1 1.000 9.6800000000e-01 1.0000000000e+00 D 1 1.000 3.3500000000e-01 1.0000000000e+00 D 1 1.000 1.1100000000e-01 1.0000000000e+00 F 1 1.000 2.0270000000e+00 1.0000000000e+00 F 1 1.000 6.8500000000e-01 1.0000000000e+00 F 1 1.000 2.4500000000e-01 1.0000000000e+00 G 1 1.000 1.4270000000e+00 1.0000000000e+00 G 1 1.000 5.5900000000e-01 1.0000000000e+00 4 S 9 1.000 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 1.000 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 1.000 7.3550000000e-01 1.0000000000e+00 S 1 1.000 2.9050000000e-01 1.0000000000e+00 S 1 1.000 1.1110000000e-01 1.0000000000e+00 P 3 1.000 3.4510000000e+01 7.9150000000e+00 2.3680000000e+00 5.3780000000e-03 3.6132000000e-02 1.4249300000e-01 P 1 1.000 8.1320000000e-01 1.0000000000e+00 P 1 1.000 2.8900000000e-01 1.0000000000e+00 P 1 1.000 1.0070000000e-01 1.0000000000e+00 D 1 1.000 1.8480000000e+00 1.0000000000e+00 D 1 1.000 6.4900000000e-01 1.0000000000e+00 D 1 1.000 2.2800000000e-01 1.0000000000e+00 F 1 1.000 1.4190000000e+00 1.0000000000e+00 F 1 1.000 4.8500000000e-01 1.0000000000e+00 G 1 1.000 1.0110000000e+00 1.0000000000e+00 5 S 9 1.000 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 1.000 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 1.000 7.3550000000e-01 1.0000000000e+00 S 1 1.000 2.9050000000e-01 1.0000000000e+00 S 1 1.000 1.1110000000e-01 1.0000000000e+00 P 3 1.000 3.4510000000e+01 7.9150000000e+00 2.3680000000e+00 5.3780000000e-03 3.6132000000e-02 1.4249300000e-01 P 1 1.000 8.1320000000e-01 1.0000000000e+00 P 1 1.000 2.8900000000e-01 1.0000000000e+00 P 1 1.000 1.0070000000e-01 1.0000000000e+00 D 1 1.000 1.8480000000e+00 1.0000000000e+00 D 1 1.000 6.4900000000e-01 1.0000000000e+00 D 1 1.000 2.2800000000e-01 1.0000000000e+00 F 1 1.000 1.4190000000e+00 1.0000000000e+00 F 1 1.000 4.8500000000e-01 1.0000000000e+00 G 1 1.000 1.0110000000e+00 1.0000000000e+00 6 S 9 1.000 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 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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 1.000 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 1.000 7.2070000000e-01 1.0000000000e+00 P 1 1.000 2.8390000000e-01 1.0000000000e+00 P 1 1.000 1.0600000000e-01 1.0000000000e+00 P 1 1.000 3.7600000000e-02 1.0000000000e+00 D 1 1.000 2.5400000000e-01 1.0000000000e+00 D 1 1.000 6.2800000000e-01 1.0000000000e+00 D 1 1.000 1.5510000000e+00 1.0000000000e+00 D 1 1.000 9.5200000000e-02 1.0000000000e+00 F 1 1.000 4.2300000000e-01 1.0000000000e+00 F 1 1.000 1.0890000000e+00 1.0000000000e+00 F 1 1.000 2.1700000000e-01 1.0000000000e+00 G 1 1.000 8.2700000000e-01 1.0000000000e+00 G 1 1.000 3.7800000000e-01 1.0000000000e+00 45 S 13 1.000 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 1.000 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 1.000 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 1.000 7.7750000000e-01 1.0000000000e+00 S 1 1.000 3.5270000000e-01 1.0000000000e+00 S 1 1.000 1.4310000000e-01 1.0000000000e+00 S 1 1.000 5.1900000000e-02 1.0000000000e+00 P 8 1.000 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 1.000 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 1.000 7.2070000000e-01 1.0000000000e+00 P 1 1.000 2.8390000000e-01 1.0000000000e+00 P 1 1.000 1.0600000000e-01 1.0000000000e+00 P 1 1.000 3.7600000000e-02 1.0000000000e+00 D 1 1.000 2.5400000000e-01 1.0000000000e+00 D 1 1.000 6.2800000000e-01 1.0000000000e+00 D 1 1.000 1.5510000000e+00 1.0000000000e+00 D 1 1.000 9.5200000000e-02 1.0000000000e+00 F 1 1.000 4.2300000000e-01 1.0000000000e+00 F 1 1.000 1.0890000000e+00 1.0000000000e+00 F 1 1.000 2.1700000000e-01 1.0000000000e+00 G 1 1.000 8.2700000000e-01 1.0000000000e+00 G 1 1.000 3.7800000000e-01 1.0000000000e+00 46 S 9 1.000 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 1.000 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 1.000 7.3550000000e-01 1.0000000000e+00 S 1 1.000 2.9050000000e-01 1.0000000000e+00 S 1 1.000 1.1110000000e-01 1.0000000000e+00 P 3 1.000 3.4510000000e+01 7.9150000000e+00 2.3680000000e+00 5.3780000000e-03 3.6132000000e-02 1.4249300000e-01 P 1 1.000 8.1320000000e-01 1.0000000000e+00 P 1 1.000 2.8900000000e-01 1.0000000000e+00 P 1 1.000 1.0070000000e-01 1.0000000000e+00 D 1 1.000 1.8480000000e+00 1.0000000000e+00 D 1 1.000 6.4900000000e-01 1.0000000000e+00 D 1 1.000 2.2800000000e-01 1.0000000000e+00 F 1 1.000 1.4190000000e+00 1.0000000000e+00 F 1 1.000 4.8500000000e-01 1.0000000000e+00 G 1 1.000 1.0110000000e+00 1.0000000000e+00 47 S 3 1.000 8.2640000000e+01 1.2410000000e+01 2.8240000000e+00 2.0060000000e-03 1.5343000000e-02 7.5579000000e-02 S 1 1.000 7.9770000000e-01 1.0000000000e+00 S 1 1.000 2.5810000000e-01 1.0000000000e+00 S 1 1.000 8.9890000000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 48 S 3 1.000 8.2640000000e+01 1.2410000000e+01 2.8240000000e+00 2.0060000000e-03 1.5343000000e-02 7.5579000000e-02 S 1 1.000 7.9770000000e-01 1.0000000000e+00 S 1 1.000 2.5810000000e-01 1.0000000000e+00 S 1 1.000 8.9890000000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 49 S 3 1.000 8.2640000000e+01 1.2410000000e+01 2.8240000000e+00 2.0060000000e-03 1.5343000000e-02 7.5579000000e-02 S 1 1.000 7.9770000000e-01 1.0000000000e+00 S 1 1.000 2.5810000000e-01 1.0000000000e+00 S 1 1.000 8.9890000000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 50 S 3 1.000 8.2640000000e+01 1.2410000000e+01 2.8240000000e+00 2.0060000000e-03 1.5343000000e-02 7.5579000000e-02 S 1 1.000 7.9770000000e-01 1.0000000000e+00 S 1 1.000 2.5810000000e-01 1.0000000000e+00 S 1 1.000 8.9890000000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 51 S 3 1.000 8.2640000000e+01 1.2410000000e+01 2.8240000000e+00 2.0060000000e-03 1.5343000000e-02 7.5579000000e-02 S 1 1.000 7.9770000000e-01 1.0000000000e+00 S 1 1.000 2.5810000000e-01 1.0000000000e+00 S 1 1.000 8.9890000000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 52 S 3 1.000 8.2640000000e+01 1.2410000000e+01 2.8240000000e+00 2.0060000000e-03 1.5343000000e-02 7.5579000000e-02 S 1 1.000 7.9770000000e-01 1.0000000000e+00 S 1 1.000 2.5810000000e-01 1.0000000000e+00 S 1 1.000 8.9890000000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 53 S 9 1.000 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 1.000 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 1.000 7.3550000000e-01 1.0000000000e+00 S 1 1.000 2.9050000000e-01 1.0000000000e+00 S 1 1.000 1.1110000000e-01 1.0000000000e+00 P 3 1.000 3.4510000000e+01 7.9150000000e+00 2.3680000000e+00 5.3780000000e-03 3.6132000000e-02 1.4249300000e-01 P 1 1.000 8.1320000000e-01 1.0000000000e+00 P 1 1.000 2.8900000000e-01 1.0000000000e+00 P 1 1.000 1.0070000000e-01 1.0000000000e+00 D 1 1.000 1.8480000000e+00 1.0000000000e+00 D 1 1.000 6.4900000000e-01 1.0000000000e+00 D 1 1.000 2.2800000000e-01 1.0000000000e+00 F 1 1.000 1.4190000000e+00 1.0000000000e+00 F 1 1.000 4.8500000000e-01 1.0000000000e+00 G 1 1.000 1.0110000000e+00 1.0000000000e+00 54 S 3 1.000 8.2640000000e+01 1.2410000000e+01 2.8240000000e+00 2.0060000000e-03 1.5343000000e-02 7.5579000000e-02 S 1 1.000 7.9770000000e-01 1.0000000000e+00 S 1 1.000 2.5810000000e-01 1.0000000000e+00 S 1 1.000 8.9890000000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 55 S 3 1.000 8.2640000000e+01 1.2410000000e+01 2.8240000000e+00 2.0060000000e-03 1.5343000000e-02 7.5579000000e-02 S 1 1.000 7.9770000000e-01 1.0000000000e+00 S 1 1.000 2.5810000000e-01 1.0000000000e+00 S 1 1.000 8.9890000000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 56 S 3 1.000 8.2640000000e+01 1.2410000000e+01 2.8240000000e+00 2.0060000000e-03 1.5343000000e-02 7.5579000000e-02 S 1 1.000 7.9770000000e-01 1.0000000000e+00 S 1 1.000 2.5810000000e-01 1.0000000000e+00 S 1 1.000 8.9890000000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+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 6 No pseudopotential on this center. 3 7 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 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 6 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 6 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 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 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 17 No pseudopotential on this center. 45 17 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 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 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. 0.10000e-02 0.10000e-05 F 171 1463 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 56 56 56 1.00e+00 60 F Grimme-D3(BJ) -0.1339752960 PCM UAHF Total charges None On-the-fly selection Chloroform 4.711300 2.090627 0.2351897 0.1280100 0.1120706 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= 3024 3024 3024 3024 3024 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 1 1 -1962.45085369216 -1962.57172949924 -0.120875807080 -1962.69809373754 -0.126364238298 -1962.69971506673 -0.001621329184 -1962.69996079345 -0.000245726721 -1962.70008819914 -0.000127405696 -1962.70012336427 -0.000035165127 -1962.70012336 7 1.894602248888e+03 -1.118190205497e+04 4.026355607269e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12320768000 LenX= 12301677957 LenY= 12292169985 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 0.300 hartree. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT106.500S Fri Jan 8 17:40:27 2021 0 -1962.7001234 4.786E-6 2.0744978,-4.5811844,2.5066866,0.2101345,-5.689185,-0.7711627 C01[X(C23H29Cl2N1Ru1)] 2.3700884 0.4297813 2.2939564 462.22879999999964 AuxInfo=1/1/N:53,40,42,9,13,17,26,24,28,22,30,34,37,6,4,36,33,39,21,32,5,2,3;46;44;45;1/E:(2,3)(4,5)(8,9)(10,11)(12,13)(17,18);;;;/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.3,17.3,18.3,19.3,20.3;1.2;;;/rA:56RuCNC3CCHHCHHHCHHHCHHHC3C3HC3HC3HC3HC3HC3C3C3HC3C3HC3CHCHClClC3HHHHHHCHHH/rB:;;s1s2s3;s3;s2s5;s6;s6;s5;s9;s9;s9;s5;s13;s13;s13;s2;s17;s17;s17;s2;s21;s22;s22;s24;s24;s26;s26;s28;s21s28;s30;s3;s32;s33;s34;s34;s36;s37;s32s37;s33;s40;s39;s42;s1;s1;s1;s46;s46;s42;s42;s40;s40;s36;s53;s53;s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;