Gaussian 16 14-Aug-2025 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 guess=read geom=checkpoint empiricaldispersion=gd3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 580.7117999999999 AuxInfo=1/0/N:70,75,73,80,65,68,67,72,61,69,62,64,63,66;36,40,44,35,2;10,14,18,9,3;49,53,57,48,5;23,27,31,22,6;1;4;7;8/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14);3*(1,2,3);(2,3);;;;/CRV: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;3*5.1;1.3,5.1;;;;/rA:83nK6O4O4K6O4O4K6K6CCHHHCHHHCHHHCC3HHHCHHHCHHHCCHHHCHHHCHHHCCHHHCHHHCHHHC3C3C3C3C3C3C3C3C3C3HC3C3HC3HHHHC3HHH/rB:s1;s1;s1s2s3;s4;s1;s1s3s4s5s6;s1s2s4s5s6s7;s3;s9;s10;s10;s10;s9;s14;s14;s14;s9;s18;s18;s18;s6;s22;s23;s23;;s22;s27;s27;s27;s22;s31;s31;s31;s2;s35;s36;s36;s36;s35;s40;s40;s40;s35;s44;s44;s44;s5;s48;s49;s49;s49;s48;s53;s53;s53;s48;s57;s57;s57;s26;s61;s61;s62;s62;s63;s63;s64;s64s66;s65;s65;s66;s67;s67;s68s70;s68;s69;s70;s72;s72s73;s73;s75;s80;/rC:-1.8968,1.0813,-1.3132;-1.4184,3.1665,.1329;-.3396,1.9982,-3.1614;.1452,4.0733,-1.7115;2.1428,2.8751,-.611;.1252,-.1192,-.2322;1.673,.7996,-2.0756;.5778,1.9516,1.2249;-.6374,1.9947,-4.5097;-.6561,3.4333,-5.0636;.3238,3.898,-4.9097;-.889,3.4735,-6.1325;-1.4082,4.0223,-4.5277;-2.0211,1.3608,-4.7575;-2.2924,1.3369,-5.8178;-2.026,.3321,-4.381;-2.7879,1.9317,-4.2227;.414,1.185,-5.2947;.4344,.1543,-4.9244;.2113,1.157,-6.37;1.4045,1.6283,-5.1458;.0667,-1.4484,.1762;-1.3167,-1.978,-.119;-2.1355,-1.7442,.5555;-1.5674,-2.2974,-1.1267;-2.5486,-4.5881,1.4851;1.1075,-2.2923,-.5804;2.1067,-1.8794,-.4027;1.1037,-3.3398,-.2645;.9009,-2.2585,-1.6561;.3462,-1.563,1.6843;.3419,-2.6011,2.0282;1.3275,-1.1281,1.9042;-.4146,-1.0106,2.247;-2.3632,3.9195,.8017;-2.0901,3.9077,2.3191;-1.0949,4.321,2.5158;-2.8206,4.4939,2.8858;-2.1182,2.8773,2.6891;-3.7774,3.3558,.5579;-3.996,3.366,-.5154;-3.8267,2.321,.9133;-4.5563,3.9296,1.0704;-2.3342,5.3825,.3155;-1.3405,5.8083,.4918;-2.5428,5.4165,-.7594;-3.0701,6.0129,.8249;3.3941,3.4166,-.3917;4.476,2.5955,-1.1217;5.4842,2.994,-.9704;4.4597,1.5622,-.7586;4.2698,2.5905,-2.1976;3.4548,4.8678,-.909;2.7045,5.474,-.3901;4.4341,5.3321,-.7547;3.2342,4.8844,-1.9817;3.7255,3.424,1.1141;2.9751,4.0134,1.6519;3.7053,2.399,1.4998;4.7111,3.8492,1.3288;-1.5699,-4.7747,1.9167;-.5525,-5.2764,1.1038;-1.3494,-4.4888,3.2643;.7475,-5.5041,1.665;-.7643,-5.5598,-.2826;-.0497,-4.7194,3.8277;-2.3777,-3.9527,4.1031;1.7828,-6.0095,.8152;.9678,-5.2225,3.0152;.2457,-6.0429,-1.0577;-1.7474,-5.3737,-.7017;.1649,-4.4096,5.2085;-2.1322,-3.6669,5.4117;-3.3575,-3.7778,3.6716;1.5404,-6.271,-.4993;2.7657,-6.1792,1.2419;1.9527,-5.3925,3.4399;.0757,-6.253,-2.1071;1.148,-4.5872,5.6313;-.8399,-3.9005,5.9737;-2.9176,-3.2605,6.0378;2.3319,-6.653,-1.1332;-.6654,-3.6683,7.0176;/R:/0/N:23,27,31,10,14,18,36,40,44,49,53,57,22,9,35,48,1,7,8,4,6,3,2,5;70,75,73,80,65,68,67,72,61,69,62,64,63,66/E:(2,3)(4,5,6,7,8,9,10,11,12)(14,15,16)(17,18,19)(22,23,24);(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)/CRV:1.3,17.6,18.6,19.6,20.6,21.4,22.4,23.4,24.4;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 g16 Output=KOtBu4_anth-rad_d_sCH_25ts_ircf_r_qzvpd.log nprocshared=40 mem=180GB oldchk=KOtBu4_anth-rad_d_sCH_25ts_ircf_r chk=KOtBu4_anth-rad_d_sCH_25ts_ircf_r_qzvpd #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,s 1/29=2,38=1,112=403150,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,24=110,25=1,30=1,70=2101,72=12,74=-55,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,7=200,8=3,13=1,38=6,53=12/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 sp qz Redundant internal coordinates found in file. (old form). 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 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 12 12 12 12 1 12 12 1 12 1 1 1 1 12 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 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 0 0 0 0 1 0 0 1 0 1 1 1 1 0 1 1 1 22.4200000 5.6000000 5.6000000 22.4200000 5.6000000 5.6000000 22.4200000 22.4200000 3.6000000 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 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 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 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/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 71 74 76 77 78 79 81 82 83 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 P 1 1.00 8.4063199228e-02 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 67 68 69 70 72 73 75 80 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 S 1 1.00 4.4981404899e-02 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 D 1 1.00 7.6889830417e-02 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 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 S 1 1.00 6.9638535104e-02 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 P 1 1.00 4.3598162776e-02 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 D 1 1.00 1.2546378695e-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 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 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 6 No pseudopotential on this center. 68 6 No pseudopotential on this center. 69 6 No pseudopotential on this center. 70 6 No pseudopotential on this center. 71 1 No pseudopotential on this center. 72 6 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 1 No pseudopotential on this center. 78 1 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 1 No pseudopotential on this center. 83 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 83 83 83 1.00e+00 60 T Grimme-D3 -0.0073556041 C-PCM UFF Total charges None On-the-fly selection Benzene 2.270600 2.253301 0.1035118 0.0439744 0.0408529 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= 4299 4184 4241 4287 4299 MxSgAt= 83 MxSgA2= 83. 1 open 1 1 1 -3871.04734872884 -3871.13834374173 -0.090995012883 -3871.23250990372 -0.094166161995 -3871.23264274704 -0.000132843322 -3871.23275884865 -0.000116101605 -3871.23276500955 -0.000006160896 -3871.23276580395 -0.000000794405 -3871.23276611270 -0.000000308748 -3871.23276630730 -0.000000194603 -3871.23276643165 -0.000000124353 -3871.23276654612 -0.000000114462 -3871.23276676260 -0.000000216482 -3871.23276734248 -0.000000579880 -3871.23276782932 -0.000000486843 -3871.23276783134 -0.000000002015 -3871.23276785172 -0.000000020383 -3871.23276785393 -0.000000002210 -3871.23276785385 0.000000000075 -3871.23276785432 -0.000000000468 -3871.23276785477 -0.000000000448 -3871.23276785436 0.000000000409 -3871.23276785423 0.000000000131 -3871.23276785405 0.000000000180 -3871.23276785360 0.000000000453 -3871.23276785334 0.000000000253 -3871.23276785299 0.000000000358 -3871.23276785331 -0.000000000323 -3871.23276785314 0.000000000164 -3871.23276785303 0.000000000116 -3871.23276785339 -0.000000000363 -3871.23276785341 -0.000000000022 -3871.23276785337 0.000000000044 -3871.23276785319 0.000000000180 -3871.23276785293 0.000000000259 -3871.23276785305 -0.000000000124 -3871.23276785290 0.000000000154 -3871.23276785314 -0.000000000236 -3871.23276785312 0.000000000017 -3871.23276785308 0.000000000040 -3871.23276785297 0.000000000105 -3871.23276785438 -0.000000001402 -3871.23276785391 0.000000000469 -3871.23276785314 0.000000000768 -3871.23276785 43 0.7566 3.857857709163e+03 -2.069293609008e+04 7.180123579278e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 24159191040 LenX= 24115545160 LenY= 24093824900 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. 0.7566 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 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 C C C C H C C H C H H H H C 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 13 13 13 13 1 13 13 1 13 1 1 1 1 13 1 1 1 0.00385 -0.00150 -0.00154 0.00157 -0.00182 0.04964 0.00482 0.00516 -0.00018 0.00005 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00003 -0.00000 0.00003 0.00000 -0.00000 -0.00000 -0.02690 0.16913 -0.01650 -0.01649 0.00055 0.00184 0.00072 -0.00027 -0.00033 0.00199 -0.00020 0.00077 -0.00035 -0.00017 0.00003 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00004 -0.00000 -0.00000 -0.00000 -0.00017 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00369 0.00283 0.00064 -0.00071 0.00200 -0.00046 -0.00035 0.00031 0.00091 0.00028 0.00026 0.00024 0.00032 0.00002 -0.00025 -0.00003 -0.00009 -0.00003 -0.00002 -0.00023 -0.00003 0.00002 0.00002 0.80308 0.91016 0.93331 0.32729 1.10429 -30.09285 1.00730 1.07832 -0.20237 0.05935 0.00160 -0.02372 -0.00431 -0.01202 -0.01983 0.15327 -0.01548 0.02868 0.00312 -0.00906 -0.00105 -30.24147 190.13245 -73.75548 -73.71578 2.46495 2.06882 3.20829 -1.21230 -1.45644 2.23924 -0.90990 3.42483 -1.54717 -0.19651 0.02929 -0.00043 -0.00994 0.00236 -0.01588 -0.01170 0.08090 -0.02597 0.05040 -0.00078 -0.00361 -0.01812 -0.18603 0.01674 -0.02006 -0.02666 -0.00024 -0.02335 -0.00017 -0.02544 -0.00026 0.01490 0.00007 -0.02330 -0.02149 4.14936 3.18438 0.71576 -0.79840 2.25215 -0.51530 -0.39109 0.34578 1.02312 0.31462 1.15414 0.26638 0.35834 0.10549 -0.27908 -0.11558 -0.40191 -0.11314 -0.07383 -0.25928 -0.11637 0.07858 0.06769 0.28656 0.32477 0.33303 0.11678 0.39404 -10.73788 0.35943 0.38477 -0.07221 0.02118 0.00057 -0.00846 -0.00154 -0.00429 -0.00708 0.05469 -0.00552 0.01023 0.00111 -0.00323 -0.00038 -10.79091 67.84399 -26.31779 -26.30362 0.87956 0.73821 1.14480 -0.43258 -0.51969 0.79902 -0.32467 1.22206 -0.55207 -0.07012 0.01045 -0.00015 -0.00355 0.00084 -0.00567 -0.00418 0.02887 -0.00927 0.01798 -0.00028 -0.00129 -0.00646 -0.06638 0.00597 -0.00716 -0.00951 -0.00008 -0.00833 -0.00006 -0.00908 -0.00009 0.00532 0.00002 -0.00831 -0.00767 1.48060 1.13626 0.25540 -0.28489 0.80362 -0.18387 -0.13955 0.12338 0.36507 0.11227 0.41183 0.09505 0.12786 0.03764 -0.09958 -0.04124 -0.14341 -0.04037 -0.02635 -0.09252 -0.04153 0.02804 0.02415 0.26788 0.30360 0.31132 0.10917 0.36835 -10.03789 0.33600 0.35969 -0.06750 0.01980 0.00053 -0.00791 -0.00144 -0.00401 -0.00662 0.05112 -0.00516 0.00957 0.00104 -0.00302 -0.00035 -10.08747 63.42136 -24.60218 -24.58894 0.82222 0.69008 1.07017 -0.40438 -0.48582 0.74693 -0.30351 1.14240 -0.51608 -0.06555 0.00977 -0.00014 -0.00332 0.00079 -0.00530 -0.00390 0.02699 -0.00866 0.01681 -0.00026 -0.00120 -0.00604 -0.06205 0.00558 -0.00669 -0.00889 -0.00008 -0.00779 -0.00006 -0.00849 -0.00009 0.00497 0.00002 -0.00777 -0.00717 1.38408 1.06219 0.23875 -0.26632 0.75124 -0.17189 -0.13045 0.11534 0.34127 0.10495 0.38498 0.08885 0.11953 0.03519 -0.09309 -0.03855 -0.13406 -0.03774 -0.02463 -0.08649 -0.03882 0.02621 0.02258 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 -0.012446 -0.002197 -0.000493 -0.000495 -0.000920 0.200440 -0.000612 -0.005106 -0.000490 -0.000383 -0.000290 -0.000276 -0.000365 -0.000837 -0.000464 -0.001166 -0.000583 -0.000471 -0.000617 -0.000350 -0.000277 0.005764 -0.521282 0.009113 -0.062713 -0.001895 0.016532 0.005636 0.010089 0.005461 0.001330 0.000912 0.002369 -0.004401 -0.000672 -0.000489 -0.000466 -0.000314 -0.000705 -0.000350 -0.000209 -0.000205 -0.000115 -0.000338 -0.000316 -0.000310 -0.000219 -0.000214 0.000353 0.000253 0.000678 0.000280 0.000025 -0.000083 0.000027 -0.000026 0.000175 -0.000011 0.000344 0.000134 -0.001552 -0.006583 -0.003256 0.000575 -0.001718 -0.000333 -0.000621 -0.000424 -0.002775 -0.001598 -0.003690 -0.001029 -0.001382 -0.000579 0.000501 0.000419 0.000297 -0.001082 -0.000268 -0.000138 -0.000424 0.000091 -0.000308 0.025806 0.003363 0.002482 0.000922 0.000418 0.003393 -0.003049 0.003980 0.000380 0.000224 0.000206 0.000076 0.000316 0.000098 -0.000161 -0.000491 0.000181 -0.000199 -0.000536 -0.000192 -0.000120 -0.001397 0.870490 -0.004612 0.003796 0.002770 -0.009669 -0.002480 -0.003672 -0.004574 -0.005330 -0.005941 -0.002320 -0.002515 0.001246 0.000806 0.000703 0.000486 0.000853 0.001087 0.000907 0.001151 0.000527 0.000710 0.000635 0.000669 0.000477 0.000437 -0.000006 -0.000002 -0.000168 0.000014 0.000221 0.000344 0.000163 0.000260 0.000205 0.000323 0.000062 0.000100 -0.002242 0.011570 0.002532 -0.000583 0.003947 -0.001415 -0.001945 0.002217 0.005122 0.003491 0.007079 0.000550 0.000853 -0.000951 0.000097 0.000263 -0.000101 0.001464 -0.000317 -0.001264 -0.000457 0.000491 -0.000324 -0.013360 -0.001166 -0.001990 -0.000427 0.000502 -0.203833 0.003661 0.001126 0.000110 0.000159 0.000084 0.000200 0.000048 0.000739 0.000624 0.001657 0.000402 0.000670 0.001153 0.000543 0.000397 -0.004367 -0.349208 -0.004501 0.058917 -0.000875 -0.006862 -0.003157 -0.006416 -0.000886 0.004000 0.005029 -0.000049 0.006916 -0.000573 -0.000317 -0.000237 -0.000172 -0.000148 -0.000738 -0.000699 -0.000946 -0.000412 -0.000372 -0.000319 -0.000360 -0.000258 -0.000223 -0.000347 -0.000251 -0.000510 -0.000294 -0.000245 -0.000261 -0.000190 -0.000234 -0.000380 -0.000311 -0.000405 -0.000235 0.003794 -0.004987 0.000724 0.000009 -0.002229 0.001748 0.002566 -0.001793 -0.002346 -0.001893 -0.003390 0.000479 0.000528 0.001530 -0.000598 -0.000681 -0.000196 -0.000383 0.000585 0.001402 0.000881 -0.000582 0.000632 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 0.011106 0.001152 0.000737 0.000281 -0.000059 0.298805 0.002863 0.001691 0.000152 0.000066 0.000141 0.000023 -0.000025 -0.000099 -0.000101 -0.000234 -0.000377 0.000230 0.000285 0.000104 0.000292 0.001069 -0.148396 -0.028531 0.002306 0.004204 0.000300 0.000162 -0.006191 -0.001099 0.005347 -0.000699 0.001674 0.002512 -0.000154 -0.000233 -0.000005 -0.000224 -0.000329 -0.000797 -0.000866 -0.001405 -0.000572 -0.000178 -0.000040 -0.000206 -0.000184 0.000403 0.000585 0.000365 0.000658 0.000514 0.000371 0.000339 0.000281 0.000354 0.000565 0.000500 0.000701 0.000372 -0.003066 -0.001478 0.001556 -0.002916 -0.003644 -0.000894 -0.000181 -0.001046 0.001211 -0.000851 0.001375 0.000280 0.000768 0.000655 -0.001893 -0.001021 -0.000717 -0.000902 -0.000190 -0.000480 0.000036 -0.000969 -0.000046 -0.002785 0.001243 -0.001398 -0.000099 -0.000594 0.042132 -0.006388 0.000258 -0.000294 -0.000053 -0.000117 -0.000022 0.000028 0.000238 0.000211 0.000521 0.000439 -0.000358 -0.000670 -0.000211 -0.000429 0.003663 0.054329 -0.064396 0.031068 -0.002798 -0.007693 -0.000409 -0.002237 -0.008178 0.013122 0.009410 0.003909 0.005101 0.000154 -0.000120 -0.000017 -0.000115 -0.000235 -0.000151 0.000043 -0.000407 -0.000136 -0.000016 -0.000004 0.000015 -0.000025 -0.000137 -0.000120 -0.000065 -0.000131 -0.000251 -0.000040 -0.000008 -0.000026 -0.000099 0.000131 0.000171 0.000313 0.000100 0.000764 0.000652 -0.000420 0.001469 0.000567 0.000843 -0.000772 0.000214 0.000556 -0.000788 0.000543 0.000309 -0.000558 -0.001715 -0.000091 0.000368 0.001018 -0.000494 0.000500 0.000196 -0.000509 -0.000205 0.000060 -0.009455 -0.000554 -0.002101 -0.000395 0.000076 0.034075 -0.002548 0.007108 -0.001047 -0.000572 -0.000471 -0.000413 -0.000536 -0.001148 -0.000597 -0.001424 -0.001017 -0.000696 -0.000757 -0.000434 -0.000560 -0.001115 -0.514257 -0.003937 0.018862 -0.005412 -0.001474 0.000040 0.000671 0.000564 0.007249 -0.001185 0.000779 0.005040 0.000174 0.000609 0.000538 0.000423 0.001038 0.000219 -0.000099 0.000605 0.000217 0.000070 0.000092 -0.000077 0.000099 -0.000087 -0.000104 -0.000049 -0.000074 -0.000205 -0.000037 -0.000022 -0.000031 -0.000141 0.000176 0.000225 0.000258 0.000096 -0.005261 -0.006204 -0.003537 -0.000990 0.002049 -0.001028 -0.000804 -0.000986 -0.003537 0.000627 0.002756 -0.001057 -0.001144 -0.001156 0.000734 -0.000339 -0.000888 0.001459 -0.000449 -0.000047 -0.000224 0.000312 -0.000221 0.6381 0.0047 0.77 0.7266 -0.3346 -0.6001 0.2549 0.9423 -0.2169 -0.0157 -0.0153 0.031 -0.392 -0.38 0.772 -0.14 -0.136 0.276 -0.131 -0.127 0.258 1 K 39 0.8232 -0.1878 -0.5358 0.5384 -0.0415 0.8417 0.1803 0.9813 -0.067 -0.0033 -3.0E-4 0.0036 0.237 0.025 -0.261 0.084 0.009 -0.093 0.079 0.008 -0.087 2 O 17 0.3759 0.2763 0.8845 0.8812 -0.402 -0.2489 0.2867 0.873 -0.3946 -0.0032 -4.0E-4 0.0037 0.234 0.031 -0.266 0.084 0.011 -0.095 0.078 0.01 -0.089 3 O 17 0.8127 0.0016 0.5827 -0.5527 0.3188 0.77 0.1846 0.9478 -0.26 -6.0E-4 -5.0E-4 0.0011 -0.014 -0.013 0.027 -0.005 -0.005 0.01 -0.005 -0.004 0.009 4 K 39 0.9401 0.0192 0.3403 0.0748 0.9624 -0.261 -0.3325 0.2709 0.9033 -0.0011 4.0E-4 7.0E-4 0.082 -0.028 -0.054 0.029 -0.01 -0.019 0.027 -0.009 -0.018 5 O 17 -0.4901 0.7441 -0.4539 -0.3293 0.3241 0.8869 0.807 0.5842 0.0862 -0.2142 -0.207 0.4212 15.499 14.98 -30.48 5.531 5.345 -10.876 5.17 4.997 -10.167 6 O 17 0.7856 -0.4606 0.413 0.234 0.8392 0.4908 -0.5727 -0.289 0.7671 -0.0056 -0.0037 0.0094 -0.141 -0.093 0.234 -0.05 -0.033 0.084 -0.047 -0.031 0.078 7 K 39 0.8038 -0.4323 0.4087 -0.5868 -0.4634 0.664 0.0976 0.7735 0.6262 -0.0059 -0.0041 0.0099 -0.147 -0.101 0.248 -0.052 -0.036 0.088 -0.049 -0.034 0.083 8 K 39 0.3508 0.5799 0.7353 0.9216 -0.3528 -0.1615 0.1658 0.7343 -0.6582 -9.0E-4 -5.0E-4 0.0014 -0.115 -0.067 0.181 -0.041 -0.024 0.065 -0.038 -0.022 0.061 9 C 13 0.8609 -0.3926 -0.3237 0.5035 0.5657 0.653 0.0732 0.7251 -0.6847 -4.0E-4 -4.0E-4 8.0E-4 -0.053 -0.051 0.103 -0.019 -0.018 0.037 -0.018 -0.017 0.034 10 C 13 -0.5544 0.625 0.5496 0.8102 0.2543 0.5281 0.1903 0.7381 -0.6473 -3.0E-4 -3.0E-4 7.0E-4 -0.178 -0.172 0.35 -0.064 -0.061 0.125 -0.059 -0.057 0.117 11 H 1 0.6335 -0.6017 -0.4866 0.7728 0.4611 0.436 -0.038 -0.6522 0.7571 -3.0E-4 -3.0E-4 6.0E-4 -0.151 -0.146 0.297 -0.054 -0.052 0.106 -0.05 -0.049 0.099 12 H 1 -0.6042 0.4745 0.6402 0.7961 0.3932 0.46 -0.0335 0.7876 -0.6153 -4.0E-4 -4.0E-4 7.0E-4 -0.2 -0.192 0.393 -0.071 -0.069 0.14 -0.067 -0.064 0.131 13 H 1 0.8792 -0.3201 -0.3528 0.4657 0.7337 0.4948 0.1004 -0.5994 0.7942 -9.0E-4 -7.0E-4 0.0016 -0.12 -0.099 0.22 -0.043 -0.035 0.078 -0.04 -0.033 0.073 14 C 13 0.9026 -0.288 -0.3201 0.4001 0.8358 0.376 0.1592 -0.4674 0.8696 -5.0E-4 -5.0E-4 0.001 -0.27 -0.255 0.525 -0.096 -0.091 0.187 -0.09 -0.085 0.175 15 H 1 0.93 -0.2366 -0.2813 0.3329 0.8664 0.3722 0.1556 -0.4398 0.8845 -0.0013 -0.0012 0.0025 -0.675 -0.636 1.311 -0.241 -0.227 0.468 -0.225 -0.212 0.437 16 H 1 0.8336 -0.217 -0.5079 0.4817 0.7355 0.4764 0.2702 -0.6418 0.7177 -8.0E-4 -7.0E-4 0.0015 -0.401 -0.387 0.788 -0.143 -0.138 0.281 -0.134 -0.129 0.263 17 H 1 -0.6628 0.7199 0.206 0.7055 0.5081 0.494 -0.2509 -0.4728 0.8447 -6.0E-4 -6.0E-4 0.0012 -0.082 -0.075 0.156 -0.029 -0.027 0.056 -0.027 -0.025 0.052 18 C 13 0.7987 -0.6005 0.04 0.5201 0.7222 0.456 -0.3027 -0.3434 0.8891 -9.0E-4 -8.0E-4 0.0017 -0.461 -0.432 0.893 -0.165 -0.154 0.319 -0.154 -0.144 0.298 19 H 1 0.8199 -0.5672 -0.0775 0.5357 0.7126 0.453 -0.2017 -0.4129 0.8882 -4.0E-4 -4.0E-4 8.0E-4 -0.214 -0.208 0.423 -0.077 -0.074 0.151 -0.072 -0.069 0.141 20 H 1 0.7961 -0.6051 0.0032 0.4677 0.6188 0.6311 -0.3839 -0.5009 0.7757 -5.0E-4 -5.0E-4 0.001 -0.267 -0.251 0.518 -0.095 -0.09 0.185 -0.089 -0.084 0.173 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