Gaussian 16 GINC-C2-31 GIOCCHI CAAC1_RuH_C_2_NEW_SP_M06L_GD3, SP CHLOROFORM ES64L-G16RevC.01 6-Dec-2020 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RM06L Gen SP #P #M06L/CHKBASIS 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 0 438.20739999999984 AuxInfo=1/1/N:45,55,24,17,51,5,9,29,27,30,13,21,33,23,32,22,16,4,3;35,38,1;43;44;42;2/E:(1,2)(4,5)(6,7);(1,2);;;;/CRV:8.3,9.3,10.3,12.2,14.3,15.3,16.3;1.3,2.3,3.3;;;;/rA:58CHNCCHHHCHHHCHHCCHHHC3C3C3CHHC3HC3C3HC3CHCHHCHHHRuClClCHHHHHCHHHCHHH/rB:;;s3;s4;s5;s5;s5;s4;s9;s9;s9;s4;s13;s13;s13;s16;s17;s17;s17;s3s16;s3;s22;s23;s24;s24;s23;s27;s27;s29;s30;s22s30;s32;s29;s1;s35;s1;s1;s38;s38;s35;s1s2s21s35s38;s42;s42;s33;s45;s45;s45;s33;s24;s16;s51;s51;s51;s33;s55;s55;s55;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/users/giocchi/1623746/CAAC1_RuH_C_2_NEW_SP_M06L_GD3/Gau-51444.inp" -scrdir="/cluster/work/users/giocchi/1623746/CAAC1_RuH_C_2_NEW_SP_M06L_GD3/" MEM=80000MB NPROCSHARED=40 chk=CAAC1_RuH_C_2_NEW_SP_M06L_GD3 #P # M06L/CHKBASIS 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=7,6=2,8=11,11=2,14=-4,24=10,25=1,30=1,67=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 CAAC1_RuH_C_2_NEW_SP_M06L_GD3, 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 12 1 14 12 12 1 1 1 12 1 1 1 12 1 1 12 12 1 1 1 12 12 12 12 1 1 12 1 12 12 1 12 12 1 12 1 1 12 1 1 1 102 35 35 12 1 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 101.9037000 34.9688527 34.9688527 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 2 0 0 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0 0 0 0 1 1 0 1 0 0 1 0 0 1 0 1 1 0 1 1 1 0 3 3 0 1 1 1 1 1 0 1 1 1 0 1 1 1 3.6000000 1.0000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 221.7600000 14.2400000 14.2400000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 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= 268278 NPrTT= 821669 LenC2= 219901 LenP2D= 467949. LDataN: DoStor=T MaxTD1=10 Len= 848 Number of processors reduced to 34 by ecpmxn. NBasis= 2492 RedAO= T EigKep= 1.41D-06 NBF= 2492 NBsUse= 2492 1.00D-06 EigRej= -1.00D+00 NBFU= 2492 Grimme-D3 -0.0070837493 PCM UAHF Total charges None On-the-fly selection Chloroform 4.711300 2.090627 0.2174735 0.1647599 0.1516258 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= 3040 3040 3040 3040 3040 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 1 1 -1890.29464056633 -1890.29464057 1 1.822304208090e+03 -1.070049553387e+04 3.845279794707e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 10485760000 LenX= 10466607841 LenY= 10457099869 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. PT27984.200S Sun Dec 6 01:24:33 2020 0 -1890.2946406 7.727E-7 5.7612179,-9.7190452,3.9578273,-6.6721839,-2.5885601,4.030274 C01 [X(C21H33Cl2N1Ru1)] 0.4080423 0.1551649 2.2253898 438.20739999999984 AuxInfo=1/1/N:45,55,24,17,51,5,9,29,27,30,13,21,33,23,32,22,16,4,3;35,38,1;43;44;42;2/E:(1,2)(4,5)(6,7);(1,2);;;;/CRV:8.3,9.3,10.3,12.2,14.3,15.3,16.3;1.3,2.3,3.3;;;;/rA:58CHNCCHHHCHHHCHHCCHHHC3C3C3CHHC3HC3C3HC3CHCHHCHHHRuClClCHHHHHCHHHCHHH/rB:;;s3;s4;s5;s5;s5;s4;s9;s9;s9;s4;s13;s13;s13;s16;s17;s17;s17;s3s16;s3;s22;s23;s24;s24;s23;s27;s27;s29;s30;s22s30;s32;s29;s1;s35;s1;s1;s38;s38;s35;s1s2s21s35s38;s42;s42;s33;s45;s45;s45;s33;s24;s16;s51;s51;s51;s33;s55;s55;s55;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;