Gaussian 16 7-Jan-2021 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 204 204 (6D, 7F) 6-31G(d) RCAM-B3LYP TD-FC 6-31G(d) SP #p CAM-B3LYP/6-31G* TD(NStates=6) nosymm eet=fragment=2 SCRF=(Solvent=n-Octanol) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1559.8022000000024 AuxInfo=1/0/N:84,83,75,82,57,68,85,79,81,80,54,61,62,78,69,70,77,51,63,71,74,50,66,76,55,65,73,72,67,59,53,52,58,60,64,56,48,49,46,47,44,40,42,45,43,41;167,166,158,165,140,151,168,162,164,163,137,144,145,161,152,153,160,134,146,154,157,133,149,159,138,148,156,155,150,142,136,135,141,143,147,139,131,132,129,130,127,123,125,128,126,124;6,15,17,12,4,9,2,14,10,18;25,34,36,31,23,28,21,33,29,37;39;122/CRV:2*1.3,9.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,37-1,38-1,39-1,40-1,41.1,42.1,43.1;2*2.3,3.3,4.3,6.3,8-1,10.1;;/rA:204HNHCHCHHC3NHC3HNC3HC3O1HHNHCHCHHC3NHC3HNC3HC3O1HZnO1OO1OO1ONNNNCCC3C3CC3CCC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3CC3C3C3CCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHZnO1OO1OO1ONNNNCCC3C3CC3CCC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3CC3C3C3CCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s4;s6;s6;s6;s9;s10;s10;s12;s12;s9s14;s15;s4;s17;s17;;s20;s21;s21;s23;s23;s25;s25;s25;s28;s29;s29;s31;s31;s28s33;s34;s23;s36;s36;s14;;;;;;;s39;s39;s39;s39;;s50;s46s50;s52;s50;s46s51;s45s53;s51;s47s53;s58;s40s56s59;s54;s55;s59;s41s42s56;s47s63;s48s62;s43s44s61;s63;s65;s66;s70;s49s69;s48s71;s72;s70;s49;s74s76;s73s76;s41;s74;s71;s77;s80;s81;s43;s50;s51;s54;s54;s57;s57;s57;s61;s61;s62;s68;s68;s68;s69;s75;s75;s75;s78;s79;s79;s79;s80;s80;s81;s82;s82;s82;s83;s83;s83;s84;s84;s85;s85;s85;s45;s33;;;;;;;s122;s122;s122;s122;;s133;s129s133;s135;s133;s129s134;s128s136;s134;s130s136;s141;s123s139s142;s137;s138;s142;s124s125s139;s130s146;s131s145;s126s127s144;s146;s148;s149;s153;s132s152;s131s154;s155;s153;s132;s157s159;s156s159;s124;s157;s154;s160;s163;s164;s126;s133;s134;s137;s137;s140;s140;s140;s144;s144;s145;s151;s151;s151;s152;s158;s158;s158;s161;s162;s162;s162;s163;s163;s164;s165;s165;s165;s166;s166;s166;s167;s167;s168;s168;s168;s128;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /prod/apps/gaussian/g16b1/g16 /prod/apps/gaussian/g16b1/l1.exe "/mnt/beegfs/scratch/iciq75761/tmp/2546/Gau-2767.inp" -scrdir="/mnt/beegfs/scratch/iciq75761/tmp/2546/" mem=12000MB NProc=8 nosave #p CAM-B3LYP/6-31G* TD(NStates=6) nosymm eet=fragment=2 SCRF=(Solvent= 1/38=1,62=2,160=80,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 1/38=1,53=2,62=2,63=1,160=80/22 3/5=1,6=6,7=1,11=9,25=1,30=1,70=2201,72=25,74=-40,89=1/1,2,3,8 4//1 6/7=2,8=2,9=2,10=2,11=2/1 1/53=2,62=2,63=1,160=80/22 3/5=7,6=11,7=1,11=9,25=1,30=1,70=41002205,72=25,74=-40,82=7/1,2,3,8 4//1 5/5=2,38=5,53=25/2 8/6=1,10=2,108=6/1 9/41=6,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 1/53=2,62=2,63=1,160=80/22(-6) 9/41=6,70=2/25 99/5=1,9=1/99 AMBER -> QM/MM Opt 0 0 1 1 1 2 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 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12.0000000 1.0078250 1.0078250 12.0000000 14.0030740 1.0078250 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 14.0030740 1.0078250 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 15.9949146 1.0078250 63.9291454 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 63.9291454 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 1 0 1 0 1 1 0 2 1 0 1 2 0 1 0 0 1 1 2 1 0 1 0 1 1 0 2 1 0 1 2 0 1 0 0 1 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /prod/apps/gaussian/g16b1/l101.exe) 0.10000e-02 0.10000e-05 F 204 1.00e+00 60 T IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. NBasis= 1932 RedAO= T EigKep= 2.60D-04 NBF= 1932 NBsUse= 1932 1.00D-06 EigRej= -1.00D+00 NBFU= 1932 PCM UFF Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1559.8022000000024 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3.73174 3.74658 3.90263 3.90375 3.91865 3.96621 4.00043 4.00141 4.01927 4.04356 4.04606 4.05066 4.05912 4.06270 4.07357 4.07396 4.08175 4.08743 4.09821 4.10136 4.10553 4.10899 4.11290 4.11315 4.11539 4.12148 4.12155 4.13051 4.13897 4.14064 4.14832 4.15135 4.15602 4.16084 4.16728 4.16831 4.18349 4.18910 4.19194 4.19203 4.20224 4.20262 4.20423 4.20987 4.21018 4.22141 4.22154 4.24245 4.24639 4.25131 4.25377 4.25511 4.26125 4.26519 4.28222 4.28327 4.28883 4.29576 4.29592 4.30147 4.31495 4.31972 4.32286 4.32606 4.32937 4.35303 4.35318 4.36411 4.36518 4.37277 4.37449 4.37920 4.38568 4.40537 4.42045 4.42888 4.43934 4.44404 4.44488 4.45924 4.46651 4.47044 4.49672 4.52679 4.53545 4.53930 4.55099 4.55281 4.57712 4.59051 4.59590 4.60063 4.60420 4.60559 4.61234 4.61543 4.65744 4.68388 4.69994 4.70895 4.71292 4.72157 4.73340 4.73546 4.74080 4.77621 4.78527 4.80255 4.84285 4.85673 5.04627 5.06204 47.75632 47.75865 32.6515 40.1352 2.0095 51.7783 -1655.1937 -697.7477 -868.0326 122.2161 22.4143 -62.3076 -581.5357 375.9103 205.6254 122.2161 22.4143 -62.3076 21109.9324 2751.6619 -62.7685 1400.9753 11014.8510 2978.1732 4315.4349 2970.9178 -436.3304 4567.5699 -1516733.4281 -30982.9019 -208824.0728 5846.4149 -267499.9770 -13430.4718 -7492.9434 -214517.3873 -18051.3604 -164929.0177 -240423.9580 -35766.2796 -17473.4538 -59741.1274 -21111.7093 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 937 935 936 937 937 MxSgAt= 204 MxSgA2= 102. -19.27353 -19.26625 -19.23931 -19.23257 -19.22000 -19.21683 -19.20937 -14.48342 -14.43103 -14.41218 -14.40920 -14.39757 -14.39413 -14.38972 -10.39761 -10.39192 -10.37384 -10.35765 -10.33881 -10.33854 -10.31682 -10.31323 -10.31204 -10.30461 -10.30434 -10.30395 -10.29780 -10.29297 -10.29296 -10.29162 -10.28848 -10.28798 -10.28716 -10.28467 -10.28208 -10.27695 -10.27077 -10.27058 -10.27036 -10.26907 -10.26808 -10.26574 -10.26462 -10.26418 -10.26269 -10.25907 -10.25904 -10.25816 -10.25568 -10.25546 -10.25454 -10.25340 -10.25113 -10.25078 -10.24943 -10.24730 -4.83666 -3.23128 -3.22850 -3.22733 -1.19211 -1.18373 -1.13921 -1.13062 -1.12191 -1.10691 -1.09468 -1.08917 -1.04327 -1.03373 -1.03031 -1.02127 -0.97764 -0.96051 -0.91723 -0.89780 -0.88918 -0.88716 -0.87970 -0.87494 -0.87483 -0.87016 -0.85512 -0.84108 -0.83254 -0.82508 -0.81558 -0.80806 -0.80483 -0.79968 -0.77834 -0.77165 -0.76873 -0.75803 -0.75054 -0.74126 -0.72736 -0.71612 -0.70714 -0.70560 -0.69623 -0.68622 -0.68381 -0.67681 -0.65269 -0.64754 -0.64588 -0.63699 -0.62937 -0.62921 -0.62015 -0.61185 -0.60916 -0.59673 -0.59610 -0.58730 -0.57761 -0.57517 -0.57030 -0.56111 -0.56012 -0.55828 -0.55629 -0.55265 -0.55017 -0.54731 -0.54664 -0.54383 -0.53794 -0.53290 -0.52887 -0.52486 -0.52478 -0.52375 -0.52048 -0.51371 -0.50873 -0.50723 -0.50532 -0.50266 -0.50220 -0.49922 -0.49763 -0.49642 -0.49568 -0.49537 -0.49263 -0.49014 -0.48927 -0.48656 -0.48549 -0.47915 -0.47775 -0.47681 -0.47542 -0.47350 -0.47041 -0.46838 -0.46472 -0.46403 -0.46066 -0.45809 -0.45715 -0.45627 -0.45424 -0.45074 -0.44847 -0.44746 -0.44498 -0.43991 -0.43878 -0.43675 -0.43391 -0.43025 -0.42941 -0.42817 -0.42444 -0.42345 -0.42199 -0.41945 -0.41479 -0.41062 -0.40732 -0.40687 -0.40101 -0.39639 -0.39463 -0.38257 -0.37776 -0.37426 -0.37224 -0.37115 -0.36604 -0.36222 -0.35892 -0.35571 -0.35204 -0.34746 -0.33485 -0.33078 -0.32132 -0.31128 -0.30822 -0.29830 -0.29661 -0.29183 -0.28479 -0.27785 -0.27322 -0.22630 -0.21436 -0.06123 -0.02686 0.01145 0.01878 0.04450 0.05269 0.05641 0.06159 0.06915 0.07224 0.08521 0.09094 0.11014 0.11392 0.11931 0.12174 0.12806 0.13056 0.13446 0.14170 0.14265 0.14765 0.15021 0.15626 0.15658 0.16056 0.16219 0.16908 0.16992 0.17473 0.17531 0.17867 0.17940 0.18301 0.18412 0.18625 0.18766 0.19018 0.19159 0.19343 0.19925 0.20001 0.20343 0.20515 0.20605 0.21206 0.21406 0.21697 0.21942 0.22027 0.22139 0.22379 0.22661 0.22850 0.23076 0.23134 0.23262 0.23729 0.23917 0.23965 0.24249 0.24627 0.25224 0.25441 0.25888 0.26245 0.26719 0.26864 0.27430 0.27496 0.27618 0.27833 0.27983 0.28579 0.28790 0.29635 0.29708 0.29805 0.30113 0.30252 0.30634 0.31098 0.31196 0.31503 0.31601 0.31973 0.32570 0.32832 0.33102 0.33946 0.34112 0.34528 0.34692 0.34922 0.35014 0.36026 0.36524 0.36688 0.37208 0.37744 0.38039 0.38400 0.38944 0.39506 0.39859 0.41052 0.41248 0.41931 0.42972 0.43059 0.43762 0.44414 0.45129 0.45724 0.46161 0.47450 0.48387 0.49221 0.50110 0.50437 0.51359 0.51621 0.52208 0.52448 0.53168 0.53708 0.53837 0.54691 0.54767 0.55256 0.55748 0.56066 0.56407 0.56646 0.56715 0.56929 0.57435 0.57441 0.57876 0.58123 0.58267 0.58603 0.58841 0.59317 0.59488 0.59967 0.60179 0.60395 0.60584 0.60758 0.60978 0.61634 0.61833 0.62204 0.62671 0.62702 0.63077 0.63210 0.63443 0.63746 0.64007 0.64468 0.64915 0.65017 0.65690 0.65820 0.66245 0.66371 0.66676 0.66834 0.67395 0.67604 0.67962 0.68144 0.68468 0.69061 0.69246 0.69400 0.69825 0.70043 0.70511 0.70713 0.71144 0.71202 0.71568 0.71593 0.71801 0.72113 0.72632 0.73296 0.73982 0.74029 0.74336 0.74590 0.74846 0.75199 0.75604 0.75776 0.75914 0.76299 0.76715 0.76915 0.77186 0.77508 0.77670 0.78026 0.78643 0.79319 0.79797 0.80331 0.80630 0.80723 0.80788 0.81294 0.82076 0.82314 0.82876 0.83036 0.83273 0.83594 0.83949 0.84107 0.84764 0.85062 0.85225 0.85897 0.86136 0.86479 0.86766 0.87052 0.87162 0.87574 0.87902 0.88255 0.88456 0.89171 0.89565 0.89780 0.89980 0.90325 0.90605 0.90977 0.90991 0.91736 0.92025 0.92356 0.92461 0.92704 0.92958 0.93462 0.93649 0.93899 0.94207 0.94420 0.94584 0.94767 0.95110 0.95245 0.95560 0.95834 0.96038 0.96414 0.96554 0.97193 0.97388 0.97457 0.97750 0.98003 0.98051 0.98269 0.98950 0.99069 0.99356 0.99965 1.00223 1.00579 1.00915 1.00977 1.01226 1.01445 1.01660 1.02138 1.02507 1.02617 1.02849 1.03568 1.03767 1.04122 1.04238 1.04471 1.04757 1.05078 1.05459 1.05937 1.06286 1.06662 1.06815 1.07118 1.07210 1.08202 1.08283 1.08565 1.08645 1.09277 1.09834 1.10142 1.10367 1.10810 1.11152 1.11551 1.12478 1.13300 1.13731 1.14577 1.14619 1.15271 1.15727 1.15774 1.16948 1.17393 1.17688 1.18048 1.18387 1.18951 1.20384 1.20664 1.20751 1.21041 1.21706 1.22239 1.22730 1.23003 1.23575 1.23588 1.24049 1.24388 1.25414 1.25618 1.26501 1.26963 1.27548 1.28101 1.28215 1.28637 1.29938 1.30192 1.30379 1.30835 1.31700 1.32119 1.33038 1.33637 1.34391 1.34435 1.35357 1.35547 1.36254 1.36698 1.37322 1.37387 1.37598 1.38891 1.39341 1.39792 1.40782 1.41368 1.41573 1.41980 1.43102 1.43278 1.43583 1.44212 1.44356 1.45028 1.45681 1.45814 1.46315 1.46791 1.47159 1.47636 1.48554 1.48973 1.49566 1.50266 1.51170 1.51327 1.51680 1.51892 1.53286 1.53773 1.53995 1.54917 1.55213 1.55645 1.56439 1.57080 1.58095 1.58396 1.59013 1.59285 1.59672 1.60034 1.60926 1.61780 1.62213 1.62546 1.63361 1.63857 1.64954 1.65611 1.67149 1.67462 1.67763 1.68221 1.69013 1.69292 1.69727 1.70425 1.71399 1.71633 1.72817 1.73036 1.73686 1.73892 1.74338 1.75034 1.75488 1.76046 1.76378 1.76666 1.77230 1.77414 1.77967 1.78152 1.79186 1.79786 1.80230 1.80806 1.81027 1.81358 1.82391 1.82941 1.83740 1.83861 1.84984 1.85284 1.85795 1.86250 1.86689 1.86856 1.87814 1.88193 1.88378 1.88562 1.88951 1.89518 1.90280 1.90398 1.90484 1.91195 1.91378 1.91663 1.92342 1.92758 1.93212 1.93467 1.93875 1.94481 1.95162 1.95571 1.95686 1.96092 1.96450 1.96853 1.96920 1.97558 1.97923 1.98500 1.98854 1.99018 1.99238 1.99438 2.00416 2.00765 2.01221 2.01920 2.02301 2.02951 2.03528 2.03975 2.04764 2.05349 2.05568 2.05623 2.06335 2.06548 2.07229 2.07496 2.08209 2.08638 2.08759 2.09258 2.09781 2.10247 2.10426 2.10937 2.11762 2.11910 2.13107 2.13144 2.13615 2.14023 2.14437 2.14679 2.15486 2.15946 2.16174 2.16796 2.17188 2.18090 2.18823 2.19173 2.19777 2.19902 2.20539 2.21357 2.21745 2.22069 2.22823 2.23789 2.24105 2.24784 2.24828 2.25610 2.25826 2.26178 2.26763 2.27830 2.28649 2.29214 2.29394 2.29700 2.30115 2.30521 2.30546 2.31348 2.31734 2.32097 2.32633 2.33461 2.33675 2.34620 2.35087 2.35496 2.35613 2.36023 2.36548 2.36664 2.37059 2.37384 2.37607 2.37841 2.37966 2.38767 2.38971 2.39364 2.40039 2.40657 2.40996 2.41531 2.41585 2.42198 2.42684 2.43229 2.43461 2.44181 2.44311 2.44758 2.45527 2.45873 2.46103 2.46793 2.47168 2.47428 2.47596 2.48044 2.49069 2.49356 2.50034 2.50312 2.51163 2.51763 2.52353 2.52891 2.53390 2.53654 2.53743 2.54888 2.55148 2.56061 2.57386 2.57722 2.58098 2.58977 2.59409 2.60307 2.61632 2.61697 2.62389 2.63348 2.63675 2.64379 2.64563 2.64942 2.65259 2.66096 2.66300 2.66948 2.68099 2.68241 2.68651 2.69244 2.70075 2.70194 2.71005 2.71891 2.72796 2.73117 2.74042 2.74624 2.75251 2.76651 2.77137 2.77605 2.78893 2.79117 2.79915 2.80211 2.80552 2.80821 2.81345 2.82449 2.83009 2.83356 2.84642 2.85965 2.86476 2.87303 2.87820 2.88699 2.89750 2.91157 2.91390 2.93253 2.94137 2.95221 2.95869 2.96524 2.96909 2.97859 2.99078 2.99891 3.01243 3.01631 3.02412 3.03225 3.03325 3.04211 3.04730 3.05770 3.06051 3.07441 3.08838 3.10703 3.12028 3.13541 3.14407 3.15161 3.19467 3.20166 3.20360 3.21034 3.23649 3.26051 3.26537 3.28411 3.29486 3.35390 3.40377 3.42591 3.46716 3.48563 3.52465 3.78577 3.95278 3.97344 4.04101 4.07805 4.11913 4.12659 4.14778 4.16591 4.17120 4.18253 4.19157 4.20089 4.21015 4.22359 4.23396 4.24637 4.25428 4.26103 4.27019 4.27373 4.29377 4.31196 4.31870 4.32467 4.33900 4.34126 4.35054 4.35819 4.36187 4.38259 4.39170 4.41153 4.42220 4.42853 4.46501 4.48098 4.49762 4.52414 4.53023 4.55953 4.59292 4.60633 4.62503 4.66062 4.66815 4.67983 4.70073 4.72617 4.77775 4.80061 4.82781 4.84626 4.86259 4.92658 5.08703 47.53793 -2.9620 11.8169 -4.9167 13.1372 -422.8576 -292.2158 -359.7235 164.5785 -79.5711 57.2881 -64.5919 66.0498 -1.4579 164.5785 -79.5711 57.2881 -14627.6723 602.8264 -6459.1900 -3629.9863 2509.2159 -3406.8030 -4652.9827 443.6398 -1971.7444 848.4483 -377052.8607 -10475.7522 -102008.6838 43248.1011 -104682.4188 10247.5242 3457.6415 -86253.8225 5655.5853 -50796.5859 -79865.9075 -17740.1873 13993.1484 -25555.4750 7382.2696 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. NBasis= 966 RedAO= T EigKep= 2.62D-04 NBF= 966 NBsUse= 966 1.00D-06 EigRej= -1.00D+00 NBFU= 966 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 920 918 919 920 920 MxSgAt= 102 MxSgA2= 102. 1 Closed 1 1 1 -4302.80954752449 -4305.97855235389 -3.169004829400 -4306.75031084519 -0.771758491306 -4315.14259326867 -8.392282423481 -4315.21029772949 -0.067704460813 -4315.37021557558 -0.159917846097 -4315.37607325705 -0.005857681468 -4315.37778212553 -0.001708868482 -4315.37787569975 -0.000093574223 -4315.37791320630 -0.000037506545 -4315.37793495198 -0.000021745684 -4315.37794179136 -0.000006839373 -4315.37794328219 -0.000001490835 -4315.37794366169 -0.000000379498 -4315.37794373764 -0.000000075950 -4315.37794375107 -0.000000013430 -4315.37794375628 -0.000000005215 -4315.37794375775 -0.000000001470 -4315.37794375835 -0.000000000602 -4315.37794375860 -0.000000000246 -4315.37794376 20 4.288543666258e+03 -2.918541915791e+04 1.107236207754e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570966583 LenY= 1570026653 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-?Sym 2.0978 591.02 0.3019 0.000 215 218 0.24862 216 217 0.65374 -4315.30085109 2 Singlet-?Sym 2.4302 510.18 0.0884 0.000 215 217 0.62658 216 218 -0.30311 3 Singlet-?Sym 3.2684 379.35 0.8236 0.000 214 217 0.16669 215 217 0.27454 216 218 0.60680 4 Singlet-?Sym 3.4534 359.02 0.3603 0.000 211 217 0.16383 213 217 -0.13561 214 217 0.54157 214 218 0.17449 215 218 -0.25488 216 218 -0.10262 5 Singlet-?Sym 3.4924 355.02 0.7007 0.000 213 218 -0.11250 214 217 0.25295 215 218 0.56693 216 217 -0.23391 6 Singlet-?Sym 3.6172 342.76 0.0497 0.000 210 217 0.11416 211 217 0.63846 213 217 -0.10869 214 217 -0.15581 Closed 1 1 1 -4303.14101750440 -4306.23809115166 -3.097073647252 -4305.03125159864 1.206839553019 -4315.02802554807 -9.996773949435 -4315.24512352913 -0.217097981062 -4315.36509131817 -0.119967789038 -4315.38382389207 -0.018732573893 -4315.38573718744 -0.001913295369 -4315.38584039350 -0.000103206068 -4315.38587173831 -0.000031344807 -4315.38588235835 -0.000010620044 -4315.38588629059 -0.000003932240 -4315.38588798141 -0.000001690814 -4315.38588851978 -0.000000538375 -4315.38588865146 -0.000000131675 -4315.38588867069 -0.000000019234 -4315.38588867432 -0.000000003625 -4315.38588867554 -0.000000001219 -4315.38588867571 -0.000000000169 -4315.38588867585 -0.000000000147 -4315.38588867578 0.000000000071 -4315.38588868 21 4.288471661905e+03 -2.908165708705e+04 1.102118775490e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570966583 LenY= 1570026653 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-?Sym 2.0742 597.75 0.2849 0.000 215 218 0.25869 216 217 0.65143 -4315.30966364 2 Singlet-?Sym 2.3683 523.51 0.0709 0.000 215 217 0.61936 216 218 -0.32136 3 Singlet-?Sym 3.2496 381.53 0.8505 0.000 214 217 -0.16053 215 217 0.29935 216 218 0.60530 4 Singlet-?Sym 3.4233 362.18 1.0047 0.000 214 217 0.12293 215 218 0.62360 216 217 -0.25895 5 Singlet-?Sym 3.5018 354.06 0.1414 0.000 214 217 0.60918 214 218 0.18264 215 217 0.12408 215 218 -0.12142 216 218 0.12174 6 Singlet-?Sym 3.6067 343.76 0.0153 0.000 211 217 0.17171 212 217 0.63337 213 217 0.15617 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 2.0742 2.0742 2.0742 2.0742 2.0742 2.0742 2.3683 2.3683 2.3683 2.3683 2.3683 3.2496 3.2496 3.2496 3.2496 3.2496 3.2496 3.4233 3.4233 3.4233 3.4233 3.4233 3.4233 3.5018 3.5018 3.5018 3.5018 3.5018 3.5018 3.6067 3.6067 3.6067 3.6067 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 1 2 3 4 5 1 2 3 4 5 6 1 2 3 4 5 6 1 2 3 4 5 6 1 3 4 5 2.0978 2.4302 3.2684 3.4534 3.4924 3.6172 2.0978 2.4302 3.2684 3.4534 3.4924 2.0978 2.4302 3.2684 3.4534 3.4924 3.6172 2.0978 2.4302 3.2684 3.4534 3.4924 3.6172 2.0978 2.4302 3.2684 3.4534 3.4924 3.6172 2.0978 3.2684 3.4534 3.4924 0.000580192 -0.000161031 -0.000080469 0.000511259 -0.000735640 -0.000181479 0.000052706 -0.000135653 -0.000418201 0.000185972 0.000017909 0.000306569 -0.000407671 -0.001138395 0.000629762 -0.000161870 -0.000246831 -0.000745939 0.000155686 -0.000065787 -0.000597234 0.000978800 0.000207762 0.000322807 -0.000239771 -0.000544297 0.000462260 -0.000305927 -0.000174683 -0.000016646 -0.000112742 0.000027372 0.000045222 PT78309.200S Thu Jan 7 16:12:04 2021 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 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