Gaussian 16 16-Mar-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 UM062X GenECP SP #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,solvent=benzene) sp temperature=403.15 empiricaldispersion=gd3 484.6261999999997 0 2 AuxInfo=1/0/N:9;10;14;18;22;23;27;31;35;36;40;44;48;49;53;57;61;62;63;64;65;66;1;4;7;8;2;3;5;6;11;12;13;15;16;17;19;20;21;24;25;26;28;29;30;32;33;34;37;38;39;41;42;43;45;46;47;50;51;52;54;55;56;58;59;60;67;68;69;70;71/rA:71nK0O0O0K0O0O0K0K0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6304,-.6453,-.1777;-3.2729,1.6365,.9674;-2.2647,.1502,-2.2177;-1.9129,2.437,-1.0723;.2533,1.5555,.0179;-1.4608,-1.5362,.9172;-.0983,-.7237,-1.1298;-1.1071,.7529,2.0583;-2.6303,-.0366,-3.5366;-2.8034,1.3199,-4.2487;-1.8609,1.8768,-4.2121;-3.0951,1.213,-5.2984;-3.5749,1.9068,-3.7386;-3.964,-.805,-3.6257;-4.2867,-.9752,-4.6577;-3.8595,-1.7792,-3.136;-4.749,-.2392,-3.1124;-1.5535,-.8448,-4.2878;-1.4261,-1.8213,-3.8082;-1.8063,-1.0125,-5.3396;-.5987,-.3096,-4.2477;-1.3103,-2.7698,1.5218;-2.6334,-3.5385,1.4359;-3.4433,-3.0536,1.9894;-2.9299,-3.7584,.4057;-2.5049,-4.665,1.9789;-.2174,-3.5967,.8192;.7356,-3.0591,.867;-.0787,-4.5816,1.2764;-.4851,-3.7408,-.2333;-.9305,-2.6127,3.006;-.812,-3.5762,3.5118;.0144,-2.0649,3.0863;-1.7088,-2.0439,3.5263;-4.2435,2.3543,1.6388;-3.8396,2.5665,3.1117;-2.8887,3.1083,3.1574;-4.5838,3.1368,3.6767;-3.7121,1.5952,3.6021;-5.5902,1.6042,1.6094;-5.9061,1.4561,.5712;-5.4738,.6226,2.0815;-6.3861,2.1423,2.1341;-4.4424,3.7369,.9867;-3.4989,4.2929,1.0113;-4.744,3.6099,-.0585;-5.2056,4.3376,1.4916;1.4482,2.2441,.0952;2.5659,1.4736,-.6354;3.53,1.991,-.5997;2.6919,.4867,-.1774;2.2903,1.3372,-1.6866;1.3141,3.6364,-.5533;.5313,4.2058,-.0408;2.2419,4.2156,-.5083;1.032,3.5261,-1.6059;1.8706,2.4331,1.566;1.0987,2.9969,2.101;1.9823,1.454,2.0444;2.8177,2.9723,1.6688;-2.3237,-5.9524,2.6067;-1.8968,-7.0153,1.8307;-2.5813,-6.0761,3.9605;-1.7197,-8.2588,2.441;-2.4017,-7.3231,4.563;-1.9722,-8.4091,3.803;-2.9138,-5.2244,4.5458;-2.5962,-7.4458,5.6228;-1.8334,-9.3752,4.2738;-1.3849,-9.1075,1.8547;-1.7001,-6.8891,.7705; g16 Output=KOtBu4_Ph-rad_d_g1_maqzvp.log nprocshared=32 mem=176GB chk=KOtBu4_Ph-rad_d_g1_maqzvp #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,s 1/38=1,112=403150,172=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=2101,72=12,74=-55,124=31/1,2,3 4//1 5/5=2,7=200,8=3,13=1,38=5,53=12/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 sp ma-qzvp 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 39 16 16 39 16 16 39 39 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 12 12 1 1 1 1 1 38.9637079 15.9949146 15.9949146 38.9637079 15.9949146 15.9949146 38.9637079 38.9637079 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 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 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 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 3 0 0 3 3 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 0 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 (Enter /opt/software/gaussian/g16_avx/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. (5D, 7F) 11 12 13 15 16 17 19 20 21 24 25 26 28 29 30 32 33 34 37 38 39 41 42 43 45 46 47 50 51 52 54 55 56 58 59 60 67 68 69 70 71 S 4 1.00 1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00 7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01 S 1 1.00 5.9853725000e-01 1.0000000000e+00 S 1 1.00 2.1397624000e-01 1.0000000000e+00 S 1 1.00 8.0316286000e-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 9 10 14 18 22 23 27 31 35 36 40 44 48 49 53 57 61 62 63 64 65 66 S 8 1.00 6.7025071029e+04 1.0039986538e+04 2.2849316911e+03 6.4714122130e+02 2.1109472335e+02 7.6177643862e+01 2.9633839163e+01 1.2187785081e+01 3.8736308501e-05 3.0107917575e-04 1.5787918095e-03 6.6087087195e-03 2.3367123250e-02 7.0420716898e-02 1.7360344953e-01 3.2292305648e-01 S 2 1.00 5.3026006299e+01 1.5258502776e+01 7.4897404492e-02 7.6136220983e-01 S 1 1.00 5.2403957464e+00 1.0000000000e+00 S 1 1.00 2.2905022379e+00 1.0000000000e+00 S 1 1.00 6.9673283006e-01 1.0000000000e+00 S 1 1.00 2.7599337363e-01 1.0000000000e+00 S 1 1.00 1.0739884389e-01 1.0000000000e+00 P 5 1.00 1.0512555082e+02 2.4884461066e+01 7.8637230826e+00 2.8407001835e+00 1.1227137335e+00 8.4647553844e-04 6.6274038534e-03 3.0120390419e-02 9.9951435476e-02 2.3826299282e-01 P 1 1.00 4.6050725555e-01 1.0000000000e+00 P 1 1.00 1.8937530913e-01 1.0000000000e+00 P 1 1.00 7.5983791611e-02 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 S 1 1.00 3.5799614630e-02 1.0000000000e+00 P 1 1.00 2.5327930537e-02 1.0000000000e+00 2 3 5 6 S 8 1.00 1.1650646908e+05 1.7504349724e+04 3.9934513230e+03 1.1330063186e+03 3.6999569594e+02 1.3362074349e+02 5.2035643649e+01 2.1461939313e+01 4.0383857939e-05 3.1255139004e-04 1.6341473495e-03 6.8283224757e-03 2.4124410221e-02 7.2730206154e-02 1.7934429892e-01 3.3059588895e-01 S 2 1.00 8.9835051252e+01 2.6428010844e+01 9.6468652996e-02 9.4117481120e-01 S 1 1.00 9.2822824649e+00 1.0000000000e+00 S 1 1.00 4.0947728533e+00 1.0000000000e+00 S 1 1.00 1.3255349078e+00 1.0000000000e+00 S 1 1.00 5.1877230787e-01 1.0000000000e+00 S 1 1.00 1.9772676454e-01 1.0000000000e+00 P 5 1.00 1.9115255810e+02 4.5233356739e+01 1.4353465922e+01 5.2422371832e+00 2.0792418599e+00 2.5115697705e-03 2.0039240864e-02 9.3609064762e-02 3.0618127124e-01 6.7810501439e-01 P 1 1.00 8.4282371424e-01 1.0000000000e+00 P 1 1.00 3.3617694891e-01 1.0000000000e+00 P 1 1.00 1.2863997974e-01 1.0000000000e+00 D 1 1.00 3.7750000000e+00 1.0000000000e+00 D 1 1.00 1.3000000000e+00 1.0000000000e+00 D 1 1.00 4.4400000000e-01 1.0000000000e+00 F 1 1.00 2.6660000000e+00 1.0000000000e+00 F 1 1.00 8.5900000000e-01 1.0000000000e+00 G 1 1.00 1.8460000000e+00 1.0000000000e+00 S 1 1.00 6.5908921513e-02 1.0000000000e+00 P 1 1.00 4.2879993247e-02 1.0000000000e+00 1 4 7 8 S 11 1.00 2.0220751391e+06 3.0304465568e+05 6.9013938490e+04 1.9559244615e+04 6.3838934901e+03 2.3053502858e+03 8.9914418101e+02 3.7259500133e+02 1.6197635247e+02 7.3085553853e+01 3.3595644762e+01 1.0144874011e-05 7.8783500963e-05 4.1380919674e-04 1.7427571893e-03 6.3004086126e-03 2.0125347032e-02 5.6966060520e-02 1.3882654093e-01 2.7132285414e-01 3.6383620662e-01 2.4724464776e-01 S 4 1.00 6.8549855365e+02 2.1166163373e+02 8.0851405131e+01 3.5108667236e+01 4.4367463797e-03 4.2502718169e-02 1.8467742018e-01 2.9353173891e-01 S 1 1.00 1.4409437283e+01 1.0000000000e+00 S 1 1.00 6.8697147262e+00 1.0000000000e+00 S 1 1.00 3.2121883687e+00 1.0000000000e+00 S 1 1.00 1.2610484365e+00 1.0000000000e+00 S 1 1.00 6.1438946301e-01 1.0000000000e+00 S 1 1.00 2.7264370973e-01 1.0000000000e+00 S 1 1.00 7.7173005207e-02 1.0000000000e+00 S 1 1.00 4.0918397569e-02 1.0000000000e+00 S 1 1.00 1.7055762425e-02 1.0000000000e+00 P 9 1.00 3.4696649718e+03 8.2202356107e+02 2.6658406636e+02 1.0128048161e+02 4.2429490761e+01 1.8912083912e+01 8.7017779030e+00 4.0854567599e+00 1.8667286060e+00 2.1340225970e-04 1.8637844836e-03 1.0211431546e-02 4.0799604728e-02 1.2257473393e-01 2.6405833679e-01 3.8227164575e-01 2.9998812383e-01 7.8007265591e-02 P 5 1.00 2.7544639057e+01 9.2098893609e+00 1.7232877425e+00 7.7969303735e-01 3.4379047862e-01 -5.8222994163e-03 -2.6787531329e-02 3.0666847665e-01 6.6927944165e-01 6.0376468615e-01 P 1 1.00 1.4346681918e-01 1.0000000000e+00 P 1 1.00 6.8000000000e-02 1.0000000000e+00 P 1 1.00 3.2000000000e-02 1.0000000000e+00 P 1 1.00 1.5300000000e-02 1.0000000000e+00 D 1 1.00 1.7000000000e+00 1.0000000000e+00 D 1 1.00 5.1000000000e-01 1.0000000000e+00 D 1 1.00 1.8000000000e-01 1.0000000000e+00 D 1 1.00 5.4000000000e-02 1.0000000000e+00 F 1 1.00 2.6700000000e-01 1.0000000000e+00 S 1 1.00 5.6852541417e-03 1.0000000000e+00 P 1 1.00 5.1000000000e-03 1.0000000000e+00 1 19 No pseudopotential on this center. 2 8 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 19 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 8 No pseudopotential on this center. 7 19 No pseudopotential on this center. 8 19 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 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 1 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 1 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 1 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 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 6 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. 57 6 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 6 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 6 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 1 No pseudopotential on this center. 68 1 No pseudopotential on this center. 69 1 No pseudopotential on this center. 70 1 No pseudopotential on this center. 71 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 71 71 71 1.00e+00 60 T Grimme-D3 -0.0053219782 C-PCM UFF 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 0 484.6261999999997 AuxInfo=1/0/N:9;10;14;18;22;23;27;31;35;36;40;44;48;49;53;57;61;62;63;64;65;66;1;4;7;8;2;3;5;6;11;12;13;15;16;17;19;20;21;24;25;26;28;29;30;32;33;34;37;38;39;41;42;43;45;46;47;50;51;52;54;55;56;58;59;60;67;68;69;70;71/rA:71nK0O0O0K0O0O0K0K0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6304,-.6453,-.1777;-3.2729,1.6365,.9674;-2.2647,.1502,-2.2177;-1.9129,2.437,-1.0723;.2533,1.5555,.0179;-1.4608,-1.5362,.9172;-.0983,-.7237,-1.1298;-1.1071,.7529,2.0583;-2.6303,-.0366,-3.5366;-2.8034,1.3199,-4.2487;-1.8609,1.8768,-4.2121;-3.0951,1.213,-5.2984;-3.5749,1.9068,-3.7386;-3.964,-.805,-3.6257;-4.2867,-.9753,-4.6577;-3.8595,-1.7792,-3.136;-4.749,-.2392,-3.1124;-1.5535,-.8448,-4.2878;-1.4261,-1.8213,-3.8082;-1.8064,-1.0124,-5.3396;-.5987,-.3096,-4.2477;-1.3103,-2.7698,1.5218;-2.6334,-3.5385,1.4359;-3.4433,-3.0536,1.9894;-2.9299,-3.7584,.4056;-2.5049,-4.6649,1.9789;-.2174,-3.5967,.8192;.7356,-3.0591,.867;-.0787,-4.5816,1.2763;-.4851,-3.7408,-.2333;-.9305,-2.6127,3.006;-.812,-3.5762,3.5118;.0145,-2.0649,3.0863;-1.7088,-2.0439,3.5263;-4.2435,2.3543,1.6388;-3.8396,2.5665,3.1117;-2.8887,3.1083,3.1574;-4.5838,3.1368,3.6767;-3.7121,1.5952,3.6021;-5.5902,1.6042,1.6094;-5.9061,1.4561,.5712;-5.4738,.6226,2.0815;-6.3861,2.1423,2.1341;-4.4424,3.7369,.9867;-3.499,4.2929,1.0113;-4.744,3.6099,-.0585;-5.2056,4.3376,1.4917;1.4482,2.2441,.0952;2.5659,1.4736,-.6354;3.53,1.991,-.5997;2.6919,.4867,-.1774;2.2903,1.3372,-1.6866;1.3141,3.6364,-.5533;.5313,4.2058,-.0408;2.2419,4.2156,-.5083;1.032,3.5261,-1.6059;1.8706,2.4331,1.566;1.0987,2.9969,2.101;1.9823,1.454,2.0444;2.8177,2.9723,1.6688;-2.3238,-5.9524,2.6067;-1.8968,-7.0153,1.8307;-2.5813,-6.076,3.9605;-1.7197,-8.2588,2.441;-2.4018,-7.3231,4.563;-1.9722,-8.4091,3.803;-2.9138,-5.2244,4.5458;-2.5962,-7.4458,5.6228;-1.8334,-9.3752,4.2738;-1.3849,-9.1075,1.8547;-1.7001,-6.8891,.7705; 0.1381387 0.0615893 0.0608673 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= 3387 3245 3329 3357 3387 MxSgAt= 71 MxSgA2= 71. 1 open 1 1 1 -3562.04432968676 -3557.73225011244 4.312079574315 -3563.09594152411 -5.363691411672 -3563.72740777293 -0.631466248819 -3563.84597601648 -0.118568243544 -3563.89641611914 -0.050440102660 -3563.90299786579 -0.006581746649 -3563.90372726784 -0.000729402052 -3563.90376743747 -0.000040169629 -3563.90377950854 -0.000012071067 -3563.90378243952 -0.000002930981 -3563.90378332562 -0.000000886100 -3563.90378347659 -0.000000150978 -3563.90378350578 -0.000000029188 -3563.90378351437 -0.000000008592 -3563.90378351877 -0.000000004391 -3563.90378352227 -0.000000003508 -3563.90378352662 -0.000000004344 -3563.90378353217 -0.000000005556 -3563.90378353891 -0.000000006732 -3563.90378354030 -0.000000001397 -3563.90378354065 -0.000000000345 -3563.90378354043 0.000000000218 -3563.90378354035 0.000000000075 -3563.90378354041 -0.000000000060 -3563.90378354 25 0.7625 3.551868195130e+03 -1.722463109527e+04 5.702317260473e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 23622320128 LenX= 23595109639 LenY= 23581570919 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. 0.7625 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 K O O K O O K K C C H H H C H H H C H H H C C H H H C H H H C H H H C C H H H C H H H C H H H C C H H H C H H H C H H H C C C C C C H H H H H 39 17 17 39 17 17 39 39 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 13 13 1 1 1 1 1 -0.00200 -0.00050 -0.00059 0.00056 -0.00063 0.02491 0.00291 0.00310 -0.00007 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00857 0.16845 -0.00474 -0.00474 -0.03413 -0.00042 -0.00009 -0.00003 -0.00005 -0.00043 -0.00002 -0.00009 -0.00005 -0.00006 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00006 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.40242 0.00219 0.00233 0.02972 0.02978 -0.00607 0.00709 0.00215 0.00071 0.00215 0.00708 -0.41749 0.30544 0.35851 0.11632 0.38386 -15.10227 0.60772 0.64662 -0.07458 0.01761 0.00012 -0.00687 -0.00126 -0.00213 -0.00819 0.03086 -0.00520 0.01001 -0.00031 -0.00273 0.00092 -9.63263 189.37301 -21.17641 -21.18291 -152.57690 -0.46900 -0.39847 -0.12100 -0.23290 -0.48010 -0.08437 -0.41150 -0.23798 -0.06406 0.01142 0.00130 -0.00027 -0.00003 -0.00271 -0.00487 0.02704 -0.00785 0.01538 0.00010 -0.00108 -0.00679 -0.07052 0.00398 -0.00779 -0.00417 0.00049 0.00115 -0.00048 -0.00838 -0.00043 0.00482 0.00057 -0.00441 -0.00689 452.39541 2.46752 2.62189 33.40915 33.47866 -6.82121 31.71133 9.60861 3.16085 9.59553 31.66147 -0.14897 0.10899 0.12793 0.04151 0.13697 -5.38887 0.21685 0.23073 -0.02661 0.00628 0.00004 -0.00245 -0.00045 -0.00076 -0.00292 0.01101 -0.00186 0.00357 -0.00011 -0.00097 0.00033 -3.43716 67.57300 -7.55627 -7.55859 -54.44323 -0.16735 -0.14218 -0.04318 -0.08310 -0.17131 -0.03010 -0.14683 -0.08492 -0.02286 0.00408 0.00046 -0.00010 -0.00001 -0.00097 -0.00174 0.00965 -0.00280 0.00549 0.00004 -0.00039 -0.00242 -0.02516 0.00142 -0.00278 -0.00149 0.00017 0.00041 -0.00017 -0.00299 -0.00015 0.00172 0.00020 -0.00158 -0.00246 161.42593 0.88047 0.93556 11.92121 11.94602 -2.43398 11.31539 3.42859 1.12787 3.42393 11.29760 -0.13926 0.10188 0.11959 0.03880 0.12804 -5.03758 0.20271 0.21569 -0.02488 0.00587 0.00004 -0.00229 -0.00042 -0.00071 -0.00273 0.01029 -0.00173 0.00334 -0.00010 -0.00091 0.00031 -3.21310 63.16804 -7.06369 -7.06586 -50.89417 -0.15644 -0.13292 -0.04036 -0.07769 -0.16014 -0.02814 -0.13726 -0.07938 -0.02137 0.00381 0.00043 -0.00009 -0.00001 -0.00090 -0.00162 0.00902 -0.00262 0.00513 0.00003 -0.00036 -0.00227 -0.02352 0.00133 -0.00260 -0.00139 0.00016 0.00038 -0.00016 -0.00280 -0.00014 0.00161 0.00019 -0.00147 -0.00230 150.90287 0.82308 0.87457 11.14409 11.16728 -2.27531 10.57776 3.20509 1.05435 3.20073 10.56113 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 -0.004850 -0.001053 -0.000595 -0.000436 -0.000661 0.090150 -0.001690 -0.003362 -0.000374 -0.000249 -0.000218 -0.000186 -0.000222 -0.000420 -0.000263 -0.000589 -0.000276 -0.000369 -0.000511 -0.000271 -0.000276 0.009155 -0.283619 0.004838 -0.029913 -0.104876 0.006389 0.002954 0.007600 0.001539 0.000117 0.000235 0.000784 -0.003274 -0.000349 -0.000315 -0.000319 -0.000205 -0.000459 -0.000136 -0.000052 -0.000060 -0.000042 -0.000194 -0.000202 -0.000169 -0.000127 -0.000165 0.000076 0.000076 0.000248 0.000031 -0.000081 -0.000126 -0.000045 -0.000100 -0.000009 -0.000105 0.000088 0.000016 -0.282326 -0.057465 -0.062605 -0.006617 -0.007205 -0.032482 -0.007469 -0.003498 -0.001714 -0.002795 -0.006711 0.007731 0.001605 0.000943 0.000644 0.000640 0.029977 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-0.000680 -0.000310 -0.000243 -0.000215 -0.000208 -0.000187 -0.000188 -0.000200 -0.000153 -0.000296 -0.000119 -0.000153 -0.000167 -0.000121 -0.000112 -0.000292 -0.000270 -0.000368 -0.000196 -0.192016 0.003450 0.069460 -0.017291 -0.010813 0.013514 0.014418 0.005532 0.000768 -0.001804 0.004995 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 0.001986 -0.000003 -0.000079 0.000045 0.000161 0.179801 0.001298 0.000277 -0.000026 -0.000023 0.000028 -0.000024 -0.000073 -0.000149 -0.000093 -0.000187 -0.000254 0.000073 0.000102 0.000027 0.000122 0.011716 -0.047676 -0.025119 0.001832 -0.036867 0.002323 0.001362 0.000955 0.000417 0.005160 0.004499 0.002413 0.002121 -0.000278 -0.000231 -0.000074 -0.000206 -0.000310 -0.000586 -0.000572 -0.000934 -0.000419 -0.000185 -0.000093 -0.000195 -0.000169 0.000293 0.000385 0.000267 0.000492 0.000320 0.000216 0.000176 0.000174 0.000184 0.000394 0.000328 0.000544 0.000279 -0.101227 -0.035130 -0.009465 -0.003497 -0.000987 -0.012637 -0.001155 0.000224 -0.000620 -0.002673 -0.004827 -0.000881 0.000371 -0.000334 -0.000010 -0.000255 -0.012143 -0.003282 -0.000196 -0.000016 0.000032 -0.000025 0.000037 0.000075 0.000284 0.000210 0.000480 0.000357 -0.000115 -0.000247 -0.000058 -0.000199 0.001332 0.022133 -0.027307 0.019274 0.018695 -0.004232 -0.001267 -0.004493 -0.005210 0.004995 0.006133 0.001904 0.002148 0.000061 -0.000067 -0.000027 -0.000063 -0.000137 -0.000013 0.000105 -0.000123 -0.000038 0.000013 0.000005 0.000042 0.000002 -0.000114 -0.000160 -0.000104 -0.000214 -0.000211 -0.000064 -0.000036 -0.000047 -0.000082 -0.000006 0.000030 0.000063 0.000002 0.083886 -0.022632 -0.025341 0.007098 0.006964 -0.009259 -0.005759 -0.001247 -0.000546 -0.001155 -0.005422 -0.005084 -0.000627 -0.001423 -0.000497 -0.000231 -0.008568 -0.002257 0.003490 -0.000649 -0.000368 -0.000326 -0.000266 -0.000348 -0.000591 -0.000342 -0.000716 -0.000554 -0.000445 -0.000498 -0.000287 -0.000395 -0.001457 -0.328457 0.003414 0.003502 -0.129741 -0.002568 -0.000796 -0.001991 -0.001155 0.002475 0.003115 0.000752 0.003879 -0.000046 0.000228 0.000201 0.000185 0.000467 -0.000033 -0.000184 0.000127 0.000042 -0.000062 -0.000048 -0.000139 -0.000013 -0.000174 -0.000179 -0.000108 -0.000185 -0.000236 -0.000123 -0.000102 -0.000084 -0.000176 -0.000004 0.000046 0.000055 -0.000003 -0.420214 0.029575 -0.024949 -0.018635 -0.023966 -0.006398 0.002692 -0.002913 -0.000248 0.002989 0.010403 0.9505 -0.0242 0.3099 -0.2756 0.3959 0.876 0.1439 0.918 -0.3696 -0.0052 -0.0049 0.0101 -0.129 -0.122 0.252 -0.046 -0.044 0.09 -0.043 -0.041 0.084 1 K 39 0.8437 -0.113 -0.5248 0.5356 0.2425 0.8089 -0.0358 0.9636 -0.2651 -0.0013 -5.0E-4 0.0018 0.093 0.036 -0.129 0.033 0.013 -0.046 0.031 0.012 -0.043 2 O 17 0.3761 0.4908 0.7859 0.9254 -0.242 -0.2917 0.047 0.837 -0.5452 -0.0014 -5.0E-4 0.0019 0.101 0.034 -0.135 0.036 0.012 -0.048 0.034 0.011 -0.045 3 O 17 0.7228 -0.3109 -0.6171 0.6902 0.2805 0.667 0.0342 0.9081 -0.4173 -4.0E-4 -4.0E-4 9.0E-4 -0.011 -0.011 0.022 -0.004 -0.004 0.008 -0.004 -0.004 0.007 4 K 39 0.9528 -0.0609 0.2975 -0.2533 0.3807 0.8893 0.1674 0.9227 -0.3473 -8.0E-4 -0.0 8.0E-4 0.054 0.0 -0.055 0.019 0.0 -0.02 0.018 0.0 -0.018 5 O 17 -0.575 0.6479 -0.4996 -0.2961 0.4045 0.8653 0.7627 0.6455 -0.0407 -0.123 -0.12 0.243 8.9 8.681 -17.581 3.176 3.098 -6.273 2.969 2.896 -5.864 6 O 17 0.9052 -0.2004 0.3749 0.048 0.9245 0.3783 -0.4224 -0.3244 0.8464 -0.0033 -0.0025 0.0059 -0.083 -0.064 0.147 -0.03 -0.023 0.052 -0.028 -0.021 0.049 7 K 39 0.908 -0.1919 0.3725 -0.4186 -0.3782 0.8256 0.0175 0.9056 0.4237 -0.0035 -0.0027 0.0062 -0.087 -0.068 0.155 -0.031 -0.024 0.055 -0.029 -0.023 0.052 8 K 39 0.2796 0.7293 0.6245 0.9601 -0.2095 -0.1852 0.0043 -0.6514 0.7588 -5.0E-4 -4.0E-4 8.0E-4 -0.064 -0.049 0.113 -0.023 -0.017 0.04 -0.021 -0.016 0.038 9 C 13 0.8609 -0.3502 -0.3691 0.5061 0.6647 0.5496 0.0529 -0.6599 0.7495 -3.0E-4 -2.0E-4 5.0E-4 -0.034 -0.033 0.067 -0.012 -0.012 0.024 -0.011 -0.011 0.022 10 C 13 0.8288 -0.4352 -0.3517 0.5566 0.5767 0.598 -0.0574 -0.6914 0.7202 -2.0E-4 -2.0E-4 4.0E-4 -0.118 -0.115 0.234 -0.042 -0.041 0.083 -0.039 -0.038 0.078 11 H 1 0.8787 -0.3387 -0.3363 0.4708 0.731 0.4939 0.0785 -0.5923 0.8019 -2.0E-4 -2.0E-4 4.0E-4 -0.102 -0.098 0.2 -0.036 -0.035 0.071 -0.034 -0.033 0.067 12 H 1 0.6832 -0.4227 -0.5955 0.715 0.5531 0.4276 -0.1486 0.7179 -0.6801 -2.0E-4 -2.0E-4 5.0E-4 -0.129 -0.124 0.254 -0.046 -0.044 0.091 -0.043 -0.041 0.085 13 H 1 0.899 -0.2174 -0.3802 0.3738 0.8333 0.4072 0.2283 -0.5082 0.8304 -5.0E-4 -4.0E-4 9.0E-4 -0.068 -0.059 0.127 -0.024 -0.021 0.045 -0.023 -0.02 0.042 14 C 13 0.9098 -0.2081 -0.3591 0.3318 0.8844 0.3283 0.2492 -0.4178 0.8737 -3.0E-4 -3.0E-4 6.0E-4 -0.173 -0.162 0.335 -0.062 -0.058 0.12 -0.058 -0.054 0.112 15 H 1 0.9071 -0.2239 -0.3565 0.3375 0.8929 0.298 0.2516 -0.3907 0.8855 -7.0E-4 -7.0E-4 0.0014 -0.39 -0.352 0.743 -0.139 -0.126 0.265 -0.13 -0.118 0.248 16 H 1 0.734 -0.3234 -0.5972 0.5788 0.7579 0.3009 0.3553 -0.5665 0.7435 -5.0E-4 -4.0E-4 9.0E-4 -0.243 -0.226 0.468 -0.087 -0.081 0.167 -0.081 -0.075 0.156 17 H 1 0.8813 -0.4587 -0.1133 0.457 0.7666 0.451 -0.12 -0.4493 0.8853 -4.0E-4 -4.0E-4 8.0E-4 -0.053 -0.049 0.101 -0.019 -0.017 0.036 -0.018 -0.016 0.034 18 C 13 0.974 -0.2027 0.1008 0.152 0.9156 0.3724 -0.1677 -0.3474 0.9226 -6.0E-4 -5.0E-4 0.0011 -0.297 -0.267 0.565 -0.106 -0.095 0.201 -0.099 -0.089 0.188 19 H 1 0.9851 -0.1715 0.0121 0.1525 0.9038 0.4 -0.0795 -0.3922 0.9164 -3.0E-4 -3.0E-4 5.0E-4 -0.147 -0.139 0.287 -0.053 -0.05 0.102 -0.049 -0.046 0.096 20 H 1 0.9563 -0.2646 0.1241 0.1597 0.8287 0.5365 -0.2449 -0.4932 0.8347 -3.0E-4 -3.0E-4 6.0E-4 -0.179 -0.167 0.346 -0.064 -0.06 0.123 -0.06 -0.056 0.115 21 H 1 -0.2838 0.3892 0.8764 -0.5009 0.7192 -0.4815 0.8177 0.5756 0.0092 -0.011 -0.0064 0.0174 -1.48 -0.857 2.337 -0.528 -0.306 0.834 -0.494 -0.286 0.78 22 C 13 0.9633 0.1643 0.2121 -0.2612 0.394 0.8812 -0.0612 0.9043 -0.4225 -0.2869 -0.2864 0.5732 -38.496 -38.427 76.923 -13.736 -13.712 27.448 -12.841 -12.818 25.659 23 C 13 0.6706 0.375 0.6401 0.1793 0.7553 -0.6303 0.7198 -0.5375 -0.4393 -0.0353 -0.005 0.0403 -18.82 -2.66 21.48 -6.715 -0.949 7.665 -6.278 -0.887 7.165 24 H 1 0.964 -0.0274 -0.2646 0.0037 0.9959 -0.0899 0.266 0.0857 0.9602 -0.0353 -0.005 0.0402 -18.811 -2.661 21.472 -6.712 -0.949 7.662 -6.275 -0.888 7.162 25 H 1 -0.282 0.3894 0.8768 0.9512 0.233 0.2024 -0.1254 0.8911 -0.4361 -0.1121 -0.1099 0.222 -59.807 -58.652 118.459 -21.341 -20.928 42.269 -19.949 -19.564 39.514 26 H 1 0.2123 0.4307 0.8772 -0.3877 0.8611 -0.3289 0.897 0.2702 -0.3498 -0.0064 -0.0024 0.0087 -0.856 -0.317 1.173 -0.305 -0.113 0.418 -0.286 -0.106 0.391 27 C 13 0.1322 0.3334 0.9335 -0.3725 0.8894 -0.2649 0.9186 0.3126 -0.2418 -0.0026 -0.0012 0.0038 -1.362 -0.64 2.002 -0.486 -0.228 0.714 -0.454 -0.213 0.668 28 H 1 0.2349 0.4886 0.8403 -0.2639 0.8641 -0.4287 0.9355 0.121 -0.3319 -0.0065 -0.0028 0.0093 -3.462 -1.509 4.971 -1.235 -0.539 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