Gaussian 16 19-Nov-2019 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 UB3LYP GenECP SP #p B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp SCRF(SMD,Solvent=Benzene) guess=(read,mix) 1286.9956440000021 0 1 AuxInfo=1/1/N:49,60,47,51,58,62,11,13,45,53,56,64,9,15,44,55,8,4;71,82,69,73,80,84,20,22,67,75,78,86,18,24,66,77,17,5;93,104,91,95,102,106,29,31,89,97,100,108,27,33,88,99,26,6;115,126,113,117,124,128,38,40,111,119,122,130,36,42,110,121,35,7;132,135,145,141,143,139,140,138;149;2;3;1/E:4*(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16);(4,5)(6,7);;;;/CRV:4*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3;1.3,3.3,4.3,5.3,6.3,7.3,8.3;;;;/rA:149NiFeFePP4P4P4CCHCHCHCHCCHCHCHCHCCHCHCHCHCCHCHCHCHC3C3HC3HC3HC3HC3HC3C3HC3HC3HC3HC3HC3C3HC3HC3HC3HC3HC3C3HC3HC3HC3HC3HC3C3HC3HC3HC3HC3HC3C3HC3HC3HC3HC3HC3C3HC3HC3HC3HC3HC3C3HC3HC3HC3HC3HC3HHCHHC3C3C3C3HC3HC3HHHBr/rB:;;;s1;s1;s1;s2s4;s2s8;s9;s2s9;s11;s2s11;s13;s2s8s13;s15;s2s5;s2s17;s18;s2s18;s20;s2s20;s22;s2s17s22;s24;s3s6;s3s26;s27;s3s27;s29;s3s29;s31;s3s26s31;s33;s3s7;s3s35;s36;s3s36;s38;s3s38;s40;s3s35s40;s42;s4;s44;s45;s45;s47;s47;s49;s49;s51;s44s51;s53;s4;s55;s56;s56;s58;s58;s60;s60;s62;s55s62;s64;s5;s66;s67;s67;s69;s69;s71;s71;s73;s66s73;s75;s5;s77;s78;s78;s80;s80;s82;s82;s84;s77s84;s86;s6;s88;s89;s89;s91;s91;s93;s93;s95;s88s95;s97;s6;s99;s100;s100;s102;s102;s104;s104;s106;s99s106;s108;s7;s110;s111;s111;s113;s113;s115;s115;s117;s110s117;s119;s7;s121;s122;s122;s124;s124;s126;s126;s128;s121s128;s130;;s132;s132;s132;s135;s135;s135;s138;s138;s139;s139;s140;s140;s141s143;s141;s143;s145;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-40393.inp" -scrdir="/scratch/" nprocshared=28 mem=115GB chk=Nidppf2_Br_HA_optt_scanCBr_oss_s31_ossts_bbt #p B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfi 1/38=1,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,24=110,25=1,30=1,70=32201,72=12,74=-5,116=-2,124=31/1,2,3 4/5=1,13=-1/1 5/5=2,7=400,8=3,13=1,38=6,53=12/2,8 6/7=3,28=1/1 99/5=1,9=1/99 TS CD Br singlet 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 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 58 56 56 31 31 31 31 12 12 1 12 1 12 1 12 1 12 12 1 12 1 12 1 12 1 12 12 1 12 1 12 1 12 1 12 12 1 12 1 12 1 12 1 12 12 1 12 1 12 1 12 1 12 1 12 12 1 12 1 12 1 12 1 12 1 12 12 1 12 1 12 1 12 1 12 1 12 12 1 12 1 12 1 12 1 12 1 12 12 1 12 1 12 1 12 1 12 1 12 12 1 12 1 12 1 12 1 12 1 12 12 1 12 1 12 1 12 1 12 1 12 12 1 12 1 12 1 12 1 12 1 12 1 1 12 1 1 12 12 12 12 1 12 1 12 1 1 1 79 57.9353471 55.9349393 55.9349393 30.9737634 30.9737634 30.9737634 30.9737634 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 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 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 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 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 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 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 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 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 78.9183361 0 0 0 1 1 1 1 0 0 1 0 1 0 1 0 1 0 0 1 0 1 0 1 0 1 0 0 1 0 1 0 1 0 1 0 0 1 0 1 0 1 0 1 0 0 1 0 1 0 1 0 1 0 1 0 0 1 0 1 0 1 0 1 0 1 0 0 1 0 1 0 1 0 1 0 1 0 0 1 0 1 0 1 0 1 0 1 0 0 1 0 1 0 1 0 1 0 1 0 0 1 0 1 0 1 0 1 0 1 0 0 1 0 1 0 1 0 1 0 1 0 0 1 0 1 0 1 0 1 0 1 0 1 1 0 1 1 0 0 0 0 1 0 1 0 1 1 1 3 -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 /mnt/data/applications/G16/g16/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= 364231 NPrTT= 1295416 LenC2= 263472 LenP2D= 554897. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 2404 RedAO= T EigKep= 1.02D-06 NBF= 2404 NBsUse= 2358 1.00D-06 EigRej= 9.87D-07 NBFU= 2358 (5D, 7F) 1 2 3 149 4 5 6 7 8 9 11 13 15 17 18 20 22 24 26 27 29 31 33 35 36 38 40 42 44 45 47 49 51 53 55 56 58 60 62 64 66 67 69 71 73 75 77 78 80 82 84 86 88 89 91 93 95 97 99 100 102 104 106 108 110 111 113 115 117 119 121 122 124 126 128 130 132 135 138 139 140 141 143 145 10 12 14 16 19 21 23 25 28 30 32 34 37 39 41 43 46 48 50 52 54 57 59 61 63 65 68 70 72 74 76 79 81 83 85 87 90 92 94 96 98 101 103 105 107 109 112 114 116 118 120 123 125 127 129 131 133 134 136 137 142 144 146 147 148 6-311+G(d,p) 1 28 No pseudopotential on this center. 2 26 No pseudopotential on this center. 3 26 No pseudopotential on this center. 4 15 No pseudopotential on this center. 5 15 No pseudopotential on this center. 6 15 No pseudopotential on this center. 7 15 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 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 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 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 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 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 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 6 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 6 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 6 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 6 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 6 No pseudopotential on this center. 65 1 No pseudopotential on this center. 66 6 No pseudopotential on this center. 67 6 No pseudopotential on this center. 68 1 No pseudopotential on this center. 69 6 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 6 No pseudopotential on this center. 74 1 No pseudopotential on this center. 75 6 No pseudopotential on this center. 76 1 No pseudopotential on this center. 77 6 No pseudopotential on this center. 78 6 No pseudopotential on this center. 79 1 No pseudopotential on this center. 80 6 No pseudopotential on this center. 81 1 No pseudopotential on this center. 82 6 No pseudopotential on this center. 83 1 No pseudopotential on this center. 84 6 No pseudopotential on this center. 85 1 No pseudopotential on this center. 86 6 No pseudopotential on this center. 87 1 No pseudopotential on this center. 88 6 No pseudopotential on this center. 89 6 No pseudopotential on this center. 90 1 No pseudopotential on this center. 91 6 No pseudopotential on this center. 92 1 No pseudopotential on this center. 93 6 No pseudopotential on this center. 94 1 No pseudopotential on this center. 95 6 No pseudopotential on this center. 96 1 No pseudopotential on this center. 97 6 No pseudopotential on this center. 98 1 No pseudopotential on this center. 99 6 No pseudopotential on this center. 100 6 No pseudopotential on this center. 101 1 No pseudopotential on this center. 102 6 No pseudopotential on this center. 103 1 No pseudopotential on this center. 104 6 No pseudopotential on this center. 105 1 No pseudopotential on this center. 106 6 No pseudopotential on this center. 107 1 No pseudopotential on this center. 108 6 No pseudopotential on this center. 109 1 No pseudopotential on this center. 110 6 No pseudopotential on this center. 111 6 No pseudopotential on this center. 112 1 No pseudopotential on this center. 113 6 No pseudopotential on this center. 114 1 No pseudopotential on this center. 115 6 No pseudopotential on this center. 116 1 No pseudopotential on this center. 117 6 No pseudopotential on this center. 118 1 No pseudopotential on this center. 119 6 No pseudopotential on this center. 120 1 No pseudopotential on this center. 121 6 No pseudopotential on this center. 122 6 No pseudopotential on this center. 123 1 No pseudopotential on this center. 124 6 No pseudopotential on this center. 125 1 No pseudopotential on this center. 126 6 No pseudopotential on this center. 127 1 No pseudopotential on this center. 128 6 No pseudopotential on this center. 129 1 No pseudopotential on this center. 130 6 No pseudopotential on this center. 131 1 No pseudopotential on this center. 132 6 No pseudopotential on this center. 133 1 No pseudopotential on this center. 134 1 No pseudopotential on this center. 135 6 No pseudopotential on this center. 136 1 No pseudopotential on this center. 137 1 No pseudopotential on this center. 138 6 No pseudopotential on this center. 139 6 No pseudopotential on this center. 140 6 No pseudopotential on this center. 141 6 No pseudopotential on this center. 142 1 No pseudopotential on this center. 143 6 No pseudopotential on this center. 144 1 No pseudopotential on this center. 145 6 No pseudopotential on this center. 146 1 No pseudopotential on this center. 147 1 No pseudopotential on this center. 148 1 No pseudopotential on this center. 149 35 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 149 149 149 1.00e+00 60 T Grimme-D3 -0.3189167876 PCM SMD-Coulomb. Total charges None On-the-fly selection Benzene 2.270600 2.253301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1286.9956440000021 AuxInfo=1/1/N:49,60,47,51,58,62,11,13,45,53,56,64,9,15,44,55,8,4;71,82,69,73,80,84,20,22,67,75,78,86,18,24,66,77,17,5;93,104,91,95,102,106,29,31,89,97,100,108,27,33,88,99,26,6;115,126,113,117,124,128,38,40,111,119,122,130,36,42,110,121,35,7;132,135,145,141,143,139,140,138;149;2;3;1/E:4*(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16);(4,5)(6,7);;;;/CRV:4*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3;1.3,3.3,4.3,5.3,6.3,7.3,8.3;;;;/rA:149NiFeFePP4P4P4CCHCHCHCHCCHCHCHCHCCHCHCHCHCCHCHCHCHC3C3HC3HC3HC3HC3HC3C3HC3HC3HC3HC3HC3C3HC3HC3HC3HC3HC3C3HC3HC3HC3HC3HC3C3HC3HC3HC3HC3HC3C3HC3HC3HC3HC3HC3C3HC3HC3HC3HC3HC3C3HC3HC3HC3HC3HC3HHCHHC3C3C3C3HC3HC3HHHBr/rB:;;;s1;s1;s1;s2s4;s2s8;s9;s2s9;s11;s2s11;s13;s2s8s13;s15;s2s5;s2s17;s18;s2s18;s20;s2s20;s22;s2s17s22;s24;s3s6;s3s26;s27;s3s27;s29;s3s29;s31;s3s26s31;s33;s3s7;s3s35;s36;s3s36;s38;s3s38;s40;s3s35s40;s42;s4;s44;s45;s45;s47;s47;s49;s49;s51;s44s51;s53;s4;s55;s56;s56;s58;s58;s60;s60;s62;s55s62;s64;s5;s66;s67;s67;s69;s69;s71;s71;s73;s66s73;s75;s5;s77;s78;s78;s80;s80;s82;s82;s84;s77s84;s86;s6;s88;s89;s89;s91;s91;s93;s93;s95;s88s95;s97;s6;s99;s100;s100;s102;s102;s104;s104;s106;s99s106;s108;s7;s110;s111;s111;s113;s113;s115;s115;s117;s110s117;s119;s7;s121;s122;s122;s124;s124;s126;s126;s128;s121s128;s130;;s132;s132;s132;s135;s135;s135;s138;s138;s139;s139;s140;s140;s141s143;s141;s143;s145;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0282085 0.0227828 0.0204984 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= 2170 2169 2169 2170 2170 MxSgAt= 149 MxSgA2= 149. 1 open 1 1 1 -10911.6131464075 -10911.4715617890 0.141584618497 -10911.4414894297 0.030072359245 -10911.6509286506 -0.209439220824 -10911.6109232091 0.040005441449 -10911.7107442937 -0.099821084623 -10911.7274170055 -0.016672711812 -10911.7305187564 -0.003101750837 -10911.7314976917 -0.000978935284 -10911.7322481791 -0.000750487423 -10911.7325069254 -0.000258746310 -10911.7327213636 -0.000214438158 -10911.7328594838 -0.000138120253 -10911.7329635819 -0.000104098115 -10911.7330414330 -0.000077851117 -10911.7332987725 -0.000257339438 -10911.7336019387 -0.000303166205 -10911.7336847263 -0.000082787599 -10911.7337120985 -0.000027372254 -10911.7337159649 -0.000003866378 -10911.7337165456 -0.000000580723 -10911.7337167163 -0.000000170643 -10911.7337168585 -0.000000142201 -10911.7337169734 -0.000000114931 -10911.7337170435 -0.000000070104 -10911.7337170628 -0.000000019325 -10911.7337170667 -0.000000003827 -10911.7337170684 -0.000000001768 -10911.7337170694 -0.000000000924 -10911.7337170687 0.000000000698 -10911.7337170699 -0.000000001251 -10911.7337170689 0.000000000997 -10911.7337170698 -0.000000000880 -10911.7337170678 0.000000001979 -10911.7337170705 -0.000000002648 -10911.7337170699 0.000000000589 -10911.7337170711 -0.000000001193 -10911.7337170676 0.000000003442 -10911.7337170684 -0.000000000815 -10911.7337171 39 0.4381 1.088900075957e+04 -7.214037542331e+04 2.719100830566e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 15435038720 LenX= 15422369249 LenY= 15416076677 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. 0.4381 PT1194951S 2019-11-19T22:22:44.000Z -77.06078 -77.05684 -77.03993 -62.41811 -56.23771 -56.23526 -56.23481 -35.66320 -31.11521 -31.10716 -31.09701 -29.95763 -29.95439 -25.84470 -25.84182 -25.82572 -25.82549 -25.82253 -25.82206 -10.18206 -10.18135 -10.17955 -10.17951 -10.17920 -10.17838 -10.17827 -10.17811 -10.17771 -10.17768 -10.17756 -10.17748 -10.17708 -10.17685 -10.17681 -10.17676 -10.17619 -10.17577 -10.17551 -10.17520 -10.17511 -10.17494 -10.17482 -10.17481 -10.17468 -10.17448 -10.17417 -10.17409 -10.17405 -10.17381 -10.17344 -10.17343 -10.17340 -10.17335 -10.17328 -10.17316 -10.17312 -10.17279 -10.17274 -10.17274 -10.17272 -10.17272 -10.17270 -10.17265 -10.17216 -10.17212 -10.17194 -10.17190 -10.17160 -10.17159 -10.17158 -10.17152 -10.17145 -10.17141 -10.17134 -10.17109 -10.17105 -10.17036 -10.16991 -10.16968 -10.16937 -10.16883 -10.16876 -10.16852 -10.16820 -10.16747 -10.16739 -10.16715 -10.16711 -10.16659 -10.16632 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7.322395 7.309269 7.359230 7.694630 7.506484 7.465630 7.325947 7.391505 7.404930 7.509604 7.396232 7.499156 7.392543 7.522152 7.381564 7.643230 7.484753 7.547673 8.577780 14.790819 9.820865 13.593196 14.763356 17.118591 16.839292 17.472879 17.432711 7.756819 7.698929 7.710723 7.745305 7.844842 7.857126 7.866021 7.863379 7.873903 7.839669 7.879644 7.874702 7.874445 18.423468 18.427901 18.421313 18.412457 18.396703 18.391385 18.380659 18.382759 18.374026 18.381553 22.006381 22.077920 22.137190 21.953790 21.931416 30.277636 26.769881 26.742793 26.782816 26.792338 31.160800 31.255082 31.253213 24.886615 24.885266 24.900929 24.960971 25.252440 25.263824 27.141888 27.172306 27.183375 44.528238 44.537192 44.549260 44.553723 44.559002 44.563562 44.584359 44.581939 44.592876 44.606201 44.613836 44.618550 60.263717 60.270185 60.273185 60.274863 60.279012 60.284861 60.289510 60.289882 60.303126 60.343683 60.346306 60.352603 60.358112 60.290832 60.355907 60.392343 60.398029 60.396367 60.399326 60.399692 60.399831 60.400542 60.400200 60.403240 60.399520 60.394541 60.398247 60.392747 60.408231 60.401482 60.391948 60.366663 60.388094 60.369597 60.370310 60.398847 60.393105 60.393106 60.387720 60.386763 60.388726 60.390527 60.394576 60.400019 60.394906 60.397507 60.402180 60.397793 60.397710 60.399690 60.392609 60.399435 60.390441 60.401103 60.401970 60.396546 60.402391 60.406527 60.407991 60.422701 60.418260 60.439226 60.444856 60.454862 60.450127 60.454838 60.459180 60.405561 60.405628 60.407818 60.407843 60.408441 60.411582 60.410234 60.409784 60.414031 88.725101 88.730498 100.489747 102.243246 102.244814 102.258584 102.275922 102.577345 102.582744 110.960698 110.979391 110.974444 178.684020 343.595337 343.600354 379.775768 421.964470 422.013642 422.038738 422.082454 758.075940 758.148595 758.185462 1576.426162 1576.433871 1739.565868 2599.088657 beta 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 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