Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization triforine_RS CONF4 water EM64L-G16RevC.01 13-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 110 110 616 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C10H14Cl6N4O2)] C1[X(C10H14Cl6N4O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 420.8506 0 1 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2837388/Gau-21449.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2837388/" chk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/water/CONF4/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triforine_RS CONF4 water 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 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 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 3 3 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 21 22 19 19 19 20 20 20 21 22 14 16 17 13 15 18 17 21 33 18 22 34 14 23 24 27 28 16 25 26 29 30 19 31 20 32 35 36 1.7771 1.757 1.7766 1.777 1.7765 1.757 1.2182 1.2181 1.4574 1.4557 1.434 1.4556 1.4574 1.4339 1.4427 1.3451 1.0092 1.4429 1.3453 1.0093 1.5143 1.0873 1.0991 1.0996 1.091 1.5143 1.0909 1.0996 1.0873 1.0992 1.5517 1.0913 1.5517 1.0913 1.0975 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 14 14 16 13 13 15 17 17 21 18 18 22 10 10 10 14 14 23 9 9 9 13 13 27 10 10 10 16 16 25 9 9 9 15 15 29 9 9 9 11 11 19 10 10 10 12 12 20 1 1 1 2 2 3 4 4 4 5 5 6 7 7 11 8 8 12 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 16 17 17 15 18 18 21 33 33 22 34 34 14 23 24 23 24 24 13 27 28 27 28 28 16 25 26 25 26 26 15 29 30 29 30 30 11 19 31 19 31 31 12 20 32 20 32 32 2 3 17 3 17 17 5 6 18 6 18 18 11 35 35 12 36 36 109.5155 110.4442 117.1895 109.4824 117.1591 110.4804 123.554 119.3161 116.9587 123.5445 119.3301 116.9448 110.4014 110.725 112.24 106.7596 108.9502 107.5686 111.3964 112.012 109.2229 108.9548 107.7773 107.3057 111.3746 109.2074 111.9951 107.8255 108.9533 107.3172 110.3938 110.7057 112.2767 106.7503 108.9553 107.561 115.8366 114.8783 106.074 108.7703 106.5691 103.6084 115.82 114.8444 106.0662 108.806 106.5967 103.6082 109.1219 107.074 113.1513 108.8155 110.7481 107.776 107.0833 109.0976 113.15 108.8089 107.7874 110.7599 125.5427 122.6677 111.7892 125.5327 122.6862 111.7787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 15 15 15 18 18 18 13 13 13 18 18 18 13 13 13 15 15 15 21 21 21 33 33 33 17 17 33 33 22 22 22 34 34 34 18 18 34 34 10 10 10 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 9 9 9 11 11 11 31 31 31 10 10 10 12 12 12 32 32 32 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 13 27 28 13 27 28 15 29 30 15 29 30 11 19 31 11 19 31 14 23 24 14 23 24 16 25 26 16 25 26 12 20 32 12 20 32 9 19 31 9 19 31 7 35 7 35 10 20 32 10 20 32 8 36 8 36 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 -57.5509 64.7727 -176.4917 171.9457 -65.7307 53.0049 56.9874 174.9717 -64.8023 -176.2367 -58.2524 61.9736 74.391 -157.3935 -43.595 -51.9295 76.286 -169.9154 -57.0484 -175.061 64.7147 176.1801 58.1675 -62.0567 57.6602 176.6373 -64.6334 -171.8745 -52.8974 65.8319 51.6427 -76.5761 169.6482 -74.6388 157.1424 43.3666 -111.0328 117.8023 6.6787 64.0615 -67.1034 -178.2269 -2.6331 177.6019 -177.8345 2.4006 111.0038 -117.8602 -6.7075 -63.9574 67.1787 178.3313 2.8976 -177.6492 177.97 -2.5767 58.1 -65.9694 177.9002 178.519 54.4497 -61.6807 -65.5873 170.3434 54.213 -58.1496 -178.5354 65.5822 -177.9485 61.6657 -54.2167 65.8823 -54.5035 -170.3859 -78.1993 44.6862 163.6092 53.4803 176.3658 -64.7111 166.5693 -70.5452 48.3779 78.2159 -163.5745 -44.6457 -53.4441 64.7656 -176.3056 -166.5788 -48.3692 70.5596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 638 A 616 A 1006 638 2979.4162271537 36 1.00e+00 60 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 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. One-electron integral symmetry used in STVInt NBasis= 616 RedAO= T EigKep= 1.37D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 Berny optimization. local minimum Step number 67 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00260 0.00366 0.00565 0.00624 0.00756 0.00898 0.00913 0.00984 0.01153 0.01379 0.01939 0.02421 0.02457 0.02558 0.02944 0.04505 0.04899 0.05103 0.05294 0.05452 0.05643 0.05866 0.06026 0.06168 0.06349 0.06369 0.06777 0.07042 0.08003 0.08133 0.08698 0.08855 0.09031 0.09138 0.09237 0.09295 0.09520 0.09584 0.09928 0.10285 0.10447 0.12488 0.14280 0.15243 0.15606 0.15876 0.15980 0.16575 0.18572 0.18902 0.19640 0.20309 0.21054 0.21499 0.21884 0.22229 0.22354 0.22932 0.23312 0.23692 0.24245 0.25578 0.26106 0.26864 0.27486 0.27949 0.28611 0.29025 0.29477 0.29853 0.30835 0.32096 0.32791 0.33396 0.33701 0.33763 0.33806 0.33971 0.34064 0.34319 0.34565 0.34643 0.34742 0.34917 0.35264 0.35514 0.36119 0.37319 0.37446 0.39022 0.39461 0.42535 0.43476 0.45803 0.46230 0.47918 0.51036 0.56191 0.57443 0.80166 0.92895 -6.13643469e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.40878 3.40145 3.42100 3.40852 3.42062 3.40275 2.32546 2.32546 2.78424 2.78073 2.73644 2.77974 2.78279 2.73586 2.74554 2.55167 1.91243 2.74484 2.55178 1.91243 2.87470 2.05869 2.07795 2.08029 2.06247 2.87431 2.06250 2.08031 2.05827 2.07785 2.96347 2.05861 2.96366 2.05862 2.07594 2.07591 1.91799 1.95516 2.03425 1.91957 2.03628 1.95952 2.15371 2.08330 2.04385 2.15342 2.08463 2.04375 1.92567 1.92397 1.93753 1.89102 1.89844 1.88605 1.92780 1.93693 1.89956 1.91781 1.89127 1.88938 1.92631 1.90041 1.93757 1.89082 1.91843 1.88922 1.92605 1.92402 1.93769 1.89128 1.89717 1.88646 2.01413 1.95813 1.89194 1.92452 1.85265 1.80718 2.01540 1.95341 1.89444 1.92536 1.85167 1.80859 1.90470 1.89398 1.96357 1.88750 1.90814 1.90445 1.89566 1.90432 1.96144 1.88783 1.90620 1.90700 2.18709 2.13252 1.96357 2.18713 2.13273 1.96333 -1.01185 1.11962 -3.08613 2.98081 -1.17091 0.90653 1.01247 3.10099 -1.09225 -3.02271 -0.93419 1.15576 1.73351 -2.32552 -0.34075 -0.49646 1.72769 -2.57072 -1.01149 -3.09940 1.09447 3.01425 0.92633 -1.16298 1.01353 3.08690 -1.11813 -2.97131 -0.89794 1.18022 0.47512 -1.74704 2.55075 -1.76313 2.29790 0.31251 -2.05272 1.98955 0.04316 1.01354 -1.22738 3.10942 -0.05241 3.09103 -3.12025 0.02319 2.06038 -1.98664 -0.03874 -1.02287 1.21329 -3.12199 0.04256 -3.10026 3.12708 -0.01574 1.01550 -1.12717 3.09481 3.12323 0.98056 -1.08064 -1.11371 3.02681 0.96561 -1.01824 -3.12643 1.11057 -3.09744 1.07755 -0.96863 1.12466 -0.98354 -3.02972 -1.12557 0.99354 3.05462 1.14557 -3.01851 -0.95743 3.12126 -1.04281 1.01826 1.11579 -3.06247 -1.00063 -1.15389 0.95104 3.01287 -3.12952 -1.02460 1.03724 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00002 -0.00001 -0.00003 -0.00004 3.40884 3.40139 3.42106 3.40851 3.42068 3.40275 2.32547 2.32545 2.78421 2.78072 2.73647 2.77975 2.78281 2.73590 2.74553 2.55167 1.91243 2.74480 2.55180 1.91243 2.87470 2.05869 2.07794 2.08030 2.06247 2.87431 2.06249 2.08031 2.05827 2.07784 2.96342 2.05861 2.96368 2.05862 2.07594 2.07591 1.91802 1.95524 2.03425 1.91957 2.03626 1.95946 2.15372 2.08330 2.04386 2.15343 2.08464 2.04373 1.92567 1.92396 1.93753 1.89102 1.89844 1.88606 1.92779 1.93693 1.89957 1.91781 1.89128 1.88938 1.92631 1.90039 1.93757 1.89082 1.91843 1.88923 1.92604 1.92401 1.93769 1.89128 1.89719 1.88645 2.01412 1.95807 1.89198 1.92448 1.85267 1.80723 2.01540 1.95340 1.89442 1.92537 1.85169 1.80859 1.90470 1.89397 1.96352 1.88751 1.90819 1.90444 1.89564 1.90434 1.96143 1.88783 1.90619 1.90700 2.18707 2.13253 1.96358 2.18712 2.13274 1.96333 -1.01186 1.11960 -3.08615 2.98071 -1.17102 0.90642 1.01246 3.10096 -1.09229 -3.02258 -0.93408 1.15585 1.73387 -2.32526 -0.34043 -0.49621 1.72784 -2.57052 -1.01149 -3.09940 1.09446 3.01434 0.92643 -1.16289 1.01351 3.08687 -1.11816 -2.97140 -0.89805 1.18011 0.47525 -1.74692 2.55090 -1.76292 2.29810 0.31273 -2.05269 1.98969 0.04326 1.01387 -1.22694 3.10981 -0.05225 3.09114 -3.12038 0.02301 2.06074 -1.98629 -0.03837 -1.02253 1.21363 -3.12164 0.04253 -3.10025 3.12707 -0.01572 1.01551 -1.12716 3.09483 3.12323 0.98057 -1.08063 -1.11369 3.02683 0.96563 -1.01820 -3.12637 1.11063 -3.09738 1.07764 -0.96855 1.12470 -0.98347 -3.02965 -1.12551 0.99361 3.05473 1.14555 -3.01852 -0.95740 3.12127 -1.04280 1.01832 1.11580 -3.06248 -1.00065 -1.15387 0.95103 3.01286 -3.12953 -1.02463 1.03720 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001156 0.000369 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.525933e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 21 22 19 19 19 20 20 20 21 22 14 16 17 13 15 18 17 21 33 18 22 34 14 23 24 27 28 16 25 26 29 30 19 31 20 32 35 36 1.8038 1.8 1.8103 1.8037 1.8101 1.8007 1.2306 1.2306 1.4734 1.4715 1.4481 1.471 1.4726 1.4478 1.4529 1.3503 1.012 1.4525 1.3503 1.012 1.5212 1.0894 1.0996 1.1008 1.0914 1.521 1.0914 1.1009 1.0892 1.0995 1.5682 1.0894 1.5683 1.0894 1.0985 1.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 14 14 16 13 13 15 17 17 21 18 18 22 10 10 10 14 14 23 9 9 9 13 13 27 10 10 10 16 16 25 9 9 9 15 15 29 9 9 9 11 11 19 10 10 10 12 12 20 1 1 1 2 2 3 4 4 4 5 5 6 7 7 11 8 8 12 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 16 17 17 15 18 18 21 33 33 22 34 34 14 23 24 23 24 24 13 27 28 27 28 28 16 25 26 25 26 26 15 29 30 29 30 30 11 19 31 19 31 31 12 20 32 20 32 32 2 3 17 3 17 17 5 6 18 6 18 18 11 35 35 12 36 36 109.8928 112.0223 116.5539 109.9832 116.67 112.272 123.3987 119.3645 117.1039 123.3818 119.4404 117.0981 110.3328 110.2353 111.0123 108.3474 108.7728 108.0627 110.4547 110.9778 108.8366 109.8825 108.362 108.2535 110.3692 108.8855 111.0146 108.336 109.9178 108.2443 110.3544 110.2383 111.0216 108.3626 108.6997 108.086 115.4009 112.1927 108.4 110.2667 106.1493 103.5437 115.4741 111.9219 108.5432 110.3148 106.093 103.6245 109.1311 108.5171 112.5042 108.1456 109.3284 109.117 108.613 109.1093 112.382 108.1647 109.2172 109.2632 125.3109 122.1845 112.5045 125.3132 122.1964 112.4903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 15 15 15 18 18 18 13 13 13 18 18 18 13 13 13 15 15 15 21 21 21 33 33 33 17 17 33 33 22 22 22 34 34 34 18 18 34 34 10 10 10 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 9 9 9 11 11 11 31 31 31 10 10 10 12 12 12 32 32 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 13 27 28 13 27 28 15 29 30 15 29 30 11 19 31 11 19 31 14 23 24 14 23 24 16 25 26 16 25 26 12 20 32 12 20 32 9 19 31 9 19 31 7 35 7 35 10 20 32 10 20 32 8 36 8 36 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 -57.9745 64.1496 -176.8223 170.7878 -67.088 51.9401 58.0103 177.6734 -62.5811 -173.1884 -53.5253 66.2202 99.3228 -133.2426 -19.5233 -28.4451 98.9895 -147.2912 -57.9541 -177.5827 62.7088 172.7036 53.0749 -66.6336 58.0711 176.8662 -64.0641 -170.2434 -51.4482 67.6215 27.2221 -100.0982 146.1475 -101.0198 131.6599 17.9056 -117.6121 113.9928 2.4731 58.0717 -70.3235 178.1568 -3.0029 177.1032 -178.7773 1.3288 118.0511 -113.8259 -2.2194 -58.6064 69.5165 -178.8769 2.4383 -177.632 179.1686 -0.9017 58.1837 -64.5822 177.3196 178.9479 56.182 -61.9161 -63.8106 173.4235 55.3253 -58.3407 -179.1313 63.6312 -177.4702 61.7392 -55.4982 64.4381 -56.3525 -173.59 -64.4903 56.9258 175.0168 65.6362 -172.9477 -54.8567 178.8351 -59.7488 58.3422 63.9301 -175.4666 -57.3321 -66.1129 54.4904 172.6249 -179.3085 -58.7051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0572461877 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.879355 0.000000 2.857998 2.873431 0.000000 9.027874 8.210426 9.582366 0.000000 9.580032 9.266165 10.882682 2.858051 0.000000 8.199099 8.349384 9.261257 2.878878 2.873287 0.000000 5.046930 5.197594 3.700778 7.778772 9.527789 7.287853 0.000000 7.788484 7.291774 9.532543 5.046255 3.700286 5.197882 9.518550 0.000000 3.411156 3.011043 4.006563 5.766783 6.877330 5.469207 3.823824 5.901104 0.000000 5.765758 5.471538 6.877369 3.410692 4.006271 3.010291 5.898770 3.824733 2.875026 0.000000 3.041116 4.000778 3.049339 7.479924 8.624362 6.579786 2.279931 8.040313 2.437420 4.762857 0.000000 7.486796 6.587798 8.628101 3.041465 3.050937 4.001402 8.034764 2.279961 4.764144 2.437301 6.999820 0.000000 5.797112 4.958691 6.290495 3.342005 4.865440 3.783842 5.126285 4.795911 2.455068 1.455588 4.447445 2.951609 0.000000 4.801726 4.183523 4.959829 4.650833 6.209548 4.616422 3.657486 5.987359 1.457431 2.438942 3.034960 4.382947 1.514263 0.000000 4.651165 4.615652 6.209569 4.802283 4.959335 4.180219 5.987666 3.661200 2.438957 1.457391 4.384903 3.037801 2.378602 2.807002 0.000000 3.339922 3.780758 4.864531 5.796330 6.289007 4.953526 4.798391 5.130698 1.455674 2.454774 2.954738 4.449781 2.832883 2.379190 1.514332 0.000000 2.781013 2.725125 2.692037 6.995136 8.238892 6.581892 2.858878 7.284884 1.433968 4.241798 1.442745 6.192089 3.721351 2.374944 3.770552 2.466345 0.000000 6.995597 6.585775 8.239766 2.780933 2.692189 2.725357 7.281635 2.858883 4.242134 1.433927 6.190902 1.442908 2.465836 3.770214 2.375398 3.721392 5.642268 0.000000 1.777097 1.756984 1.776563 8.254484 9.304830 7.889568 3.912481 7.781613 2.517159 5.321230 2.435140 7.008408 4.915910 3.759543 4.508270 3.219757 1.551676 6.635850 0.000000 8.251214 7.894631 9.304466 1.777014 1.776499 1.757016 7.776266 3.912058 5.320992 2.516663 7.003499 2.435824 3.221400 4.508350 3.758692 4.913977 6.634576 1.551691 7.812316 0.000000 4.250848 5.011638 3.538414 7.801030 9.214161 6.924052 1.218167 9.061191 3.444281 5.523905 1.345062 7.805207 5.035189 3.566018 5.429016 4.112139 2.456809 6.936858 3.487537 7.520711 0.000000 7.809757 6.929465 9.217638 4.251773 3.541152 5.012883 9.056633 1.218090 5.524532 3.444056 7.807044 1.345283 4.108022 5.426448 3.568612 5.037792 6.937940 2.457038 7.525290 3.488733 8.746008 0.000000 6.751804 5.884965 7.012178 2.602008 4.654527 3.447521 5.331058 5.332337 3.364126 2.102671 5.048021 3.253281 1.087336 2.103535 3.334436 3.799455 4.472178 2.741874 5.785040 2.944662 5.391769 4.553025 0.000000 5.949276 4.612122 6.349871 3.652205 5.182884 4.644490 5.668935 4.587817 2.744053 2.130197 5.003079 2.717824 1.099084 2.140545 2.699467 3.276758 4.003188 2.797767 4.958384 3.727820 5.672228 3.737591 1.764014 0.000000 4.994302 5.397654 6.916768 5.229279 4.786356 4.151139 6.748395 3.368051 3.364662 2.088095 4.981584 3.355317 3.326378 3.781462 1.090898 2.120063 4.571566 2.563050 5.201187 3.872603 6.052618 3.633681 4.164582 3.703454 0.000000 4.748968 4.212623 6.264362 5.106937 5.275648 4.994695 6.512544 3.276277 2.728018 2.129226 4.943943 2.814800 2.696003 3.251194 1.099631 2.141050 4.052399 2.709964 4.523979 4.231424 6.049947 3.083466 3.709617 2.551579 1.764479 0.000000 5.103798 4.996368 5.274137 4.744600 6.263573 4.212632 3.272590 6.514329 2.129448 2.728772 2.810487 4.942032 2.140992 1.099606 3.252896 2.698056 2.708806 4.052453 4.230443 4.522729 3.080201 6.048646 2.383402 3.042904 4.036302 3.961142 0.000000 5.230664 4.156487 4.788800 4.994985 6.916985 5.400436 3.363178 6.745561 2.088412 3.364294 3.352785 4.977682 2.119464 1.091014 3.780831 3.326994 2.563529 4.570594 3.875316 5.201941 3.630354 6.047374 2.409695 2.399120 4.805751 4.033311 1.764423 0.000000 2.601530 3.440739 4.653464 6.751749 7.010808 5.879122 5.336350 5.336746 2.102492 3.363819 3.259126 5.051519 3.799126 3.334660 2.103456 1.087313 2.742791 4.472425 2.942394 5.783210 4.559206 5.395716 4.817525 4.052425 2.410164 2.383643 3.711547 4.164676 0.000000 3.645147 4.640574 5.180719 5.945908 6.346689 4.604901 4.593205 5.673726 2.130821 2.743797 2.721107 5.004637 3.277563 2.701467 2.140769 1.099217 2.798403 4.002714 3.724414 4.954745 3.743860 5.674784 4.053826 3.983793 2.400048 3.043169 2.555498 3.705979 1.764016 0.000000 3.667683 2.927934 2.670139 7.016037 8.602708 6.942463 2.398225 7.840181 2.028228 4.683467 2.042149 6.499149 3.836025 2.435406 4.463652 3.349006 1.091279 6.053326 2.096522 6.931099 2.501699 7.340899 4.418015 4.018750 5.376939 4.662574 2.830784 2.134788 3.742058 3.702529 0.000000 7.014223 6.942005 8.601803 3.667657 2.670297 2.928349 7.839312 2.398549 4.682813 2.028125 6.499274 2.042680 3.348277 4.463488 2.434330 3.835122 6.052718 1.091326 6.930087 2.096565 7.342243 2.502357 3.742125 3.700071 2.132931 2.829654 4.664290 5.376047 4.416787 4.018187 6.620032 0.000000 2.774218 4.411270 3.563099 7.766175 8.590593 6.530317 3.142849 7.925840 2.830108 4.841995 1.009238 7.128732 4.827615 3.574568 4.300157 2.834291 2.127426 6.221883 2.803887 7.066324 2.014593 7.845423 5.487701 5.446228 4.688260 4.949889 3.267194 4.112063 2.969784 2.366472 2.960127 6.362323 0.000000 7.774095 6.541323 8.594862 2.775831 3.565972 4.412284 7.916942 3.142829 4.842966 2.829485 7.126733 1.009265 2.830214 4.296822 3.577242 4.829597 6.222464 2.127741 7.072200 2.805453 7.840498 2.014665 2.961436 2.363916 4.114315 3.271877 4.945548 4.682713 5.491169 5.447010 6.361334 2.960702 7.392484 0.000000 4.706426 5.924711 4.273999 8.346809 9.594906 7.131808 2.032626 9.612891 4.277122 6.083640 2.027188 8.458707 5.778682 4.390108 5.987385 4.668943 3.381457 7.459727 4.293976 7.949541 1.097462 9.393027 6.087948 6.521322 6.460498 6.720934 3.721733 4.583732 5.072036 4.073276 3.577621 7.765392 2.213560 8.576377 0.000000 8.360128 7.141421 9.601114 4.707074 4.276381 5.925638 9.607106 2.032731 6.085459 4.277108 8.461293 2.027249 4.664450 5.984560 4.394041 5.782827 7.462110 3.381632 7.957286 4.294857 9.392537 1.097454 5.064180 4.067096 4.588333 3.727141 6.718771 6.454374 6.094185 6.524976 7.764382 3.578223 8.582562 2.213436 10.117551 0.000000 C10H14Cl6N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3496541 0.0835628 0.0755297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.936319 0.000000 2.933481 2.923483 0.000000 8.703079 8.084037 9.481102 0.000000 9.505100 9.401224 11.032292 2.934973 0.000000 8.038882 8.453905 9.365167 2.936366 2.924228 0.000000 5.205258 5.061761 3.674038 7.634645 9.752796 7.622148 0.000000 7.717729 7.650257 9.792252 5.210411 3.680544 5.057094 9.814786 0.000000 3.243716 3.089688 4.077548 5.606924 6.955039 5.499741 3.922229 6.084098 0.000000 5.625906 5.516901 6.956100 3.229894 4.076426 3.087746 6.068367 3.924027 2.879053 0.000000 3.223174 4.056048 3.032851 7.247838 8.773662 6.672084 2.293143 8.288451 2.452068 4.863975 0.000000 7.322264 6.727510 8.805644 3.226685 3.031923 4.055669 8.264942 2.293215 4.878431 2.452483 7.154931 0.000000 5.496712 4.657191 6.337749 3.454645 4.982854 4.282280 5.519234 4.647217 2.459967 1.470974 4.662458 2.801724 0.000000 4.681340 3.852856 5.028616 4.477066 6.294237 5.008383 4.026088 5.993362 1.473357 2.456209 3.324575 4.305788 1.521227 0.000000 4.492198 5.005485 6.296968 4.661957 5.027685 3.822401 5.993756 4.049489 2.456790 1.472587 4.306101 3.343605 2.410976 2.849408 0.000000 3.449816 4.269887 4.979080 5.462287 6.329312 4.620448 4.655856 5.543579 1.471502 2.457895 2.804473 4.677079 2.851809 2.410706 1.521022 0.000000 2.806882 2.750942 2.756085 6.781998 8.330555 6.648073 2.869522 7.502753 1.448061 4.270945 1.452879 6.307012 3.755392 2.422324 3.793554 2.483409 0.000000 6.813151 6.674888 8.338045 2.804857 2.757694 2.750496 7.482432 2.868854 4.273623 1.447757 6.293193 1.452505 2.484255 3.793237 2.424984 3.754961 5.692854 0.000000 1.803850 1.799970 1.810317 8.065016 9.388627 7.920155 3.895293 7.986490 2.504325 5.327938 2.479628 7.086062 4.783218 3.662558 4.600598 3.423256 1.568202 6.656400 0.000000 8.069772 7.949056 9.377574 1.803712 1.810117 1.800655 7.945376 3.896308 5.320586 2.500186 7.043632 2.480132 3.430781 4.598240 3.650313 4.763814 6.641589 1.568301 7.805559 0.000000 4.456900 4.979537 3.494457 7.602796 9.420942 7.150393 1.230582 9.343486 3.505136 5.682112 1.350288 8.011014 5.395157 3.962975 5.365967 3.923772 2.468588 7.106014 3.505398 7.636654 0.000000 7.701941 7.206566 9.469958 4.461130 3.492824 4.975844 9.334254 1.230578 5.704477 3.508252 8.031051 1.350344 3.919021 5.368443 3.991542 5.422398 7.131547 2.468110 7.692573 3.504534 9.007043 0.000000 6.516393 5.430805 7.086402 2.733809 4.743500 4.292818 5.879625 5.008577 3.389561 2.111662 5.394147 2.850213 1.089413 2.131731 3.363646 3.830754 4.541462 2.714342 5.650894 3.239343 5.929564 4.108431 0.000000 5.350541 4.215103 6.340488 4.177567 5.353890 5.100527 6.115604 4.291065 2.726356 2.129050 5.133495 2.658209 1.099603 2.144736 2.697412 3.267539 4.006747 2.828367 4.704136 4.043765 5.999201 3.506201 1.771665 0.000000 5.016985 5.958750 7.032592 4.930109 4.805456 3.426006 6.634145 4.006577 3.388040 2.097657 4.851586 3.723279 3.354179 3.821420 1.091427 2.132887 4.600116 2.602961 5.391704 3.609355 5.879451 4.227171 4.186477 3.700714 0.000000 4.278844 4.636435 6.320798 5.258887 5.382651 4.694309 6.585677 3.584435 2.745943 2.131447 4.816896 3.238062 2.709540 3.283993 1.100854 2.160148 4.066864 2.764054 4.533082 4.230204 5.990712 3.576994 3.711801 2.529483 1.776343 0.000000 5.259540 4.719760 5.371879 4.243300 6.309621 4.641644 3.554610 6.584728 2.131657 2.746059 3.204404 4.808230 2.159871 1.100842 3.284798 2.709068 2.755800 4.063753 4.231432 4.523270 3.533263 5.986977 2.441399 3.058945 4.064935 3.984861 0.000000 4.958908 3.472808 4.811530 5.015302 7.034247 5.969640 3.975005 6.628380 2.097699 3.387632 3.705575 4.850798 2.133392 1.091413 3.820981 3.353826 2.601957 4.600932 3.630213 5.396238 4.196112 5.878310 2.451294 2.419377 4.844215 4.063342 1.776427 0.000000 2.718228 4.263235 4.740927 6.482572 7.079312 5.382798 5.028723 5.914978 2.111992 3.387764 2.868725 5.416822 3.831674 3.363604 2.131584 1.089190 2.715968 4.542728 3.225309 5.630020 4.130559 5.968938 4.857646 4.060708 2.449656 2.442971 3.710777 4.186517 0.000000 4.154535 5.090513 5.341540 5.294543 6.319457 4.171167 4.301152 6.135038 2.129585 2.721550 2.648806 5.136059 3.264465 2.695769 2.143574 1.099549 2.824120 3.999781 4.029325 4.672467 3.504152 6.015603 4.055679 3.952069 2.418742 3.058513 2.527463 3.699502 1.771702 0.000000 3.707681 2.836552 2.825570 6.778672 8.647715 7.044493 2.392530 8.029213 2.068688 4.672209 2.044022 6.589207 3.866289 2.401835 4.501168 3.330467 1.089371 6.081653 2.108586 6.923807 2.500907 7.507431 4.444334 4.140391 5.386171 4.786519 2.644231 2.166222 3.744331 3.557153 0.000000 6.801866 7.051466 8.653107 3.707104 2.832366 2.833925 8.023487 2.390432 4.673708 2.070235 6.586054 2.042974 3.327732 4.501186 2.403866 3.868888 6.082640 1.089377 6.931336 2.109786 7.497998 2.499121 3.741340 3.550505 2.172239 2.642872 4.789684 5.384596 4.447084 4.143194 6.629429 0.000000 3.011655 4.551767 3.522374 7.509605 8.739366 6.538507 3.161117 8.167111 2.806244 4.942816 1.012012 7.269934 5.022584 3.871634 4.152384 2.648344 2.139397 6.306686 2.877516 7.075045 2.023023 8.059631 5.841941 5.486708 4.499780 4.682192 3.766408 4.433588 2.415055 2.430055 2.964753 6.435205 0.000000 7.605093 6.627147 8.787783 3.010370 3.509410 4.550576 8.139793 3.161166 4.969403 2.811273 7.273449 1.012015 2.656560 4.160425 3.897928 5.044879 6.331845 2.139851 7.138088 2.873105 8.037094 2.023015 2.397514 2.463443 4.454098 3.812756 4.674289 4.509833 5.873924 5.491468 6.447975 2.964448 7.523923 0.000000 4.982069 5.939112 4.209302 8.127782 9.826798 7.345965 2.039910 9.907918 4.327666 6.266596 2.040977 8.674666 6.184285 4.837906 5.875587 4.436790 3.401126 7.643974 4.338510 8.068609 1.098540 9.663750 6.720316 6.854483 6.214402 6.581477 4.299582 5.194833 4.525412 3.836266 3.580301 7.944124 2.234860 8.779323 0.000000 8.257037 7.429340 9.896605 4.985496 4.200577 5.934540 9.899113 2.040010 6.299072 4.332703 8.704300 2.040848 4.434965 5.882130 4.873632 6.220413 7.681442 3.400711 8.146861 4.335402 9.668245 1.098525 4.499906 3.846972 5.231129 4.355695 6.577634 6.217502 6.772410 6.875917 7.960897 3.578621 8.814538 2.234513 10.399440 0.000000 C10H14Cl6N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3408261 0.0823107 0.0750520 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= 619 618 618 618 619 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2940.8926983432 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0569184248 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2947.3656650282 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0572911594 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2945.2167697677 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0572024330 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2944.2918680251 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0571299082 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2944.5719551667 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0571186662 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2944.5840721309 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0570918691 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2944.5276635980 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0570557984 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2944.1744251373 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0568756026 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2944.1184085752 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0569538961 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2943.6013712698 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0568692194 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2943.6349357219 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0568856511 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2943.7769314293 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0569112290 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2942.3616775645 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0564301530 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2942.2361048308 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0564084925 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2943.2114369190 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0567745039 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2943.0753938293 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0568494928 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2942.2760192677 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0567097364 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2942.8365364411 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0567713313 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2943.3718383307 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0568521906 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2942.9521208490 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0567393479 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2943.2285077666 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0567767872 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2942.7361259481 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0566767193 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2942.9203180516 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565878227 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2935.9527344930 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0561402252 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2937.5331924965 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0559716306 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2942.6098896608 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565575799 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2940.9074929418 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0566750570 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2943.7242447332 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0566547424 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2946.1727542984 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565803952 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2941.0939192579 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565124128 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2945.7743323540 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565885362 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2942.7501393217 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565533068 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2944.0264032981 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565514392 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2942.3221029681 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565511248 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2944.5658584374 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565720760 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2942.5461327536 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565588248 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2944.3652333455 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565688337 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2942.5352293278 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565604216 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2944.4306062197 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565732512 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2942.6117354956 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565575906 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2943.3302902239 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0563680499 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2943.5777325144 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0563879353 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2944.0204076928 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0564657397 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2946.7222722678 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565465977 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2950.0604548897 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0567485683 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2942.8073916598 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0563663378 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2943.4444392507 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0564278571 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2945.8853135997 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0564939034 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2945.9516595418 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565067169 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2948.1312467799 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565770245 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2948.9299978610 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0566388267 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2947.4255761520 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565699242 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2948.5600571899 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565945903 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2948.2500571354 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565791828 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2947.7587658195 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565526253 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2948.0431567232 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565598154 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2948.1318759057 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565607770 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2948.1682235357 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565611876 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2948.2441733193 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565653261 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2948.3425013619 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565706619 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2948.3718997364 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565736262 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2948.4345375759 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565749377 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2948.4416112863 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565746867 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2948.4727018947 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565749247 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2948.4731863311 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565753599 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2948.4910893739 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565761760 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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. One-electron integral symmetry used in STVInt NBasis= 616 RedAO= T EigKep= 1.71D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 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= 618 617 618 618 618 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.14075788783 -3519.65064888003 0.490109007804 -3520.53369607080 -0.883047190772 -3520.54066017789 -0.006964107090 -3520.55612801453 -0.015467836639 -3520.55661091163 -0.000482897103 -3520.55665688265 -0.000045971021 -3520.55665900273 -0.000002120076 -3520.55665951599 -0.000000513260 -3520.55665953725 -0.000000021268 -3520.55665953928 -0.000000002026 -3520.55665953975 -0.000000000474 -3520.55665953970 0.000000000055 -3520.55665953963 0.000000000065 -3520.55665954 14 3.511761293216e+03 -1.429127433002e+04 4.279588300644e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774042520 LenY= 3773634838 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. -1.90080214e-03 -3.21608955e-03 1.16068422e-03 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 17 17 17 17 17 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002371595 -0.014402012 -0.008463949 -0.003460146 0.012639358 -0.011353338 0.014313560 0.005072107 0.009078683 -0.002389229 0.014417383 0.008497014 -0.014321631 -0.005052378 -0.009127722 0.003511480 -0.012737712 0.011272961 0.000817046 0.015587500 0.009151883 -0.000587842 -0.015568413 -0.009328034 -0.000452413 0.002043415 -0.002302621 0.000447170 -0.002007355 0.002345212 -0.000499444 -0.005285563 0.002318473 0.000563278 0.005150494 -0.002405463 -0.000383788 0.007322125 0.005119419 -0.003136937 0.005366394 0.006846163 0.003100779 -0.005258209 -0.006772876 0.000404285 -0.007370860 -0.005112909 0.001443500 0.007758442 0.000909887 -0.001342584 -0.007736003 -0.001002007 -0.003176399 -0.001157539 0.002189241 0.003138631 0.001211269 -0.002178131 -0.000254547 -0.014723620 -0.003492820 -0.000373796 0.014690731 0.003927880 -0.000896826 -0.000509839 -0.000056615 -0.000138524 0.000179935 -0.001907026 -0.001001368 -0.000526020 -0.000275637 -0.000970434 0.002011129 -0.000247337 0.000973667 -0.002036705 0.000226495 0.001070584 0.000445764 0.000252647 0.000902319 0.000514761 0.000044075 0.000144418 -0.000095293 0.001882627 -0.000060400 -0.001371714 0.000247716 0.000014612 0.001462125 -0.000262054 -0.000552479 -0.002268197 -0.000955215 0.000573188 0.002217907 0.000995859 0.000168302 -0.000861166 0.002008389 0.000040375 0.000877759 -0.002070870 0.015587500 0.005724507 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -3520.56357118649 -3520.56357353450 -0.000002348011 -3520.56357354778 -0.000000013278 -3520.56357357431 -0.000000026525 -3520.56357357508 -0.000000000769 -3520.56357357548 -0.000000000407 -3520.56357357571 -0.000000000226 -3520.56357357563 0.000000000077 -3520.56357357578 -0.000000000146 -3520.56357358 9 3.510940960474e+03 -1.422888249636e+04 4.248932929762e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774042520 LenY= 3773634838 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT556181.200S Sun Nov 14 09:35:59 2021 2.74162828e-02 -2.59363630e-02 -4.82548504e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -3520.5635736 5.508E-9 6.269E-6 -13.1196813,26.4096565,-13.2899752,-23.8082856,-10.6182433,-10.3911031 C01 [X(C10H14Cl6N4O2)] -0.0289185 -0.0044782 0.0243166 -0.000001968 -0.000006251 0.000002074 0.000004138 -0.000002731 0.000009595 0.000008306 -0.000004991 0.000017893 0.000001469 0.000005244 -0.000003494 -0.000007966 0.000004393 -0.000018240 -0.000001559 -0.000002857 -0.000010734 -0.000010523 -0.000005219 0.000008967 0.000008234 0.000009612 -0.000004145 -0.000008509 0.000006777 0.000011506 0.000002834 0.000003528 0.000004031 0.000000429 -0.000009643 0.000003351 0.000011892 -0.000004572 0.000005735 -0.000002313 0.000006349 0.000000049 0.000004235 -0.000005431 -0.000006262 0.000002933 0.000001191 -0.000006564 -0.000000547 -0.000003371 -0.000001709 0.000004860 0.000005353 0.000002264 -0.000007084 0.000006603 -0.000014648 -0.000014132 0.000003012 0.000009250 0.000000446 -0.000002287 -0.000001268 0.000002850 -0.000010245 0.000003363 -0.000004414 0.000008475 -0.000011963 -0.000000632 -0.000000935 0.000000418 0.000002200 0.000000422 0.000005268 0.000000074 0.000003363 -0.000004770 0.000001731 0.000003337 -0.000001289 -0.000003943 -0.000003300 0.000003890 0.000000462 -0.000003811 0.000005033 0.000003247 -0.000001070 -0.000000821 -0.000000050 -0.000002636 -0.000003010 0.000000786 -0.000006071 0.000007037 0.000004068 0.000005647 -0.000005056 -0.000002450 -0.000004626 -0.000001349 0.000004873 0.000007054 -0.000004342 -0.000011591 -0.000010076 0.000002083 0.000007613 0.000009763 -0.000002146 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization triforine_RS CONF4 water EM64L-G16RevC.01 102 C1[X(C10H14Cl6N4O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triforine_RS CONF4 water 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 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 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 3 3 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/water/CONF4/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 21 22 19 19 19 20 20 20 21 22 14 16 17 13 15 18 17 21 33 18 22 34 14 23 24 27 28 16 25 26 29 30 19 31 20 32 35 36 1.8038 1.8 1.8103 1.8037 1.8101 1.8007 1.2306 1.2306 1.4734 1.4715 1.4481 1.471 1.4726 1.4478 1.4529 1.3503 1.012 1.4525 1.3503 1.012 1.5212 1.0894 1.0996 1.1008 1.0914 1.521 1.0914 1.1009 1.0892 1.0995 1.5682 1.0894 1.5683 1.0894 1.0985 1.0985 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 14 14 16 13 13 15 17 17 21 18 18 22 10 10 10 14 14 23 9 9 9 13 13 27 10 10 10 16 16 25 9 9 9 15 15 29 9 9 9 11 11 19 10 10 10 12 12 20 1 1 1 2 2 3 4 4 4 5 5 6 7 7 11 8 8 12 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 16 17 17 15 18 18 21 33 33 22 34 34 14 23 24 23 24 24 13 27 28 27 28 28 16 25 26 25 26 26 15 29 30 29 30 30 11 19 31 19 31 31 12 20 32 20 32 32 2 3 17 3 17 17 5 6 18 6 18 18 11 35 35 12 36 36 109.8928 112.0223 116.5539 109.9832 116.67 112.272 123.3987 119.3645 117.1039 123.3818 119.4404 117.0981 110.3328 110.2353 111.0123 108.3474 108.7728 108.0627 110.4547 110.9778 108.8366 109.8825 108.362 108.2535 110.3692 108.8855 111.0146 108.336 109.9178 108.2443 110.3544 110.2383 111.0216 108.3626 108.6997 108.086 115.4009 112.1927 108.4 110.2667 106.1493 103.5437 115.4741 111.9219 108.5432 110.3148 106.093 103.6245 109.1311 108.5171 112.5042 108.1456 109.3284 109.117 108.613 109.1093 112.382 108.1647 109.2172 109.2632 125.3109 122.1845 112.5045 125.3132 122.1964 112.4903 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 15 15 15 18 18 18 13 13 13 18 18 18 13 13 13 15 15 15 21 21 21 33 33 33 17 17 33 33 22 22 22 34 34 34 18 18 34 34 10 10 10 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 9 9 9 11 11 11 31 31 31 10 10 10 12 12 12 32 32 32 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 13 27 28 13 27 28 15 29 30 15 29 30 11 19 31 11 19 31 14 23 24 14 23 24 16 25 26 16 25 26 12 20 32 12 20 32 9 19 31 9 19 31 7 35 7 35 10 20 32 10 20 32 8 36 8 36 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 -57.9745 64.1496 -176.8223 170.7878 -67.088 51.9401 58.0103 177.6734 -62.5811 -173.1884 -53.5253 66.2202 99.3228 -133.2426 -19.5233 -28.4451 98.9895 -147.2912 -57.9541 -177.5827 62.7088 172.7036 53.0749 -66.6336 58.0711 176.8662 -64.0641 -170.2434 -51.4482 67.6215 27.2221 -100.0982 146.1475 -101.0198 131.6599 17.9056 -117.6121 113.9928 2.4731 58.0717 -70.3235 178.1568 -3.0029 177.1032 -178.7773 1.3288 118.0511 -113.8259 -2.2194 -58.6064 69.5165 -178.8769 2.4383 -177.632 179.1686 -0.9017 58.1837 -64.5822 177.3196 178.9479 56.182 -61.9161 -63.8106 173.4235 55.3253 -58.3407 -179.1313 63.6312 -177.4702 61.7392 -55.4982 64.4381 -56.3525 -173.59 -64.4903 56.9258 175.0168 65.6362 -172.9477 -54.8567 178.8351 -59.7488 58.3422 63.9301 -175.4666 -57.3321 -66.1129 54.4904 172.6249 -179.3085 -58.7051 59.4294 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00075 0.00236 0.00345 0.00364 0.00473 0.00524 0.00683 0.00808 0.00862 0.00895 0.01144 0.01270 0.01673 0.01741 0.01949 0.02531 0.04135 0.04399 0.04500 0.04528 0.05236 0.05416 0.05523 0.05710 0.05795 0.05839 0.06248 0.06290 0.06426 0.07395 0.07524 0.07570 0.07679 0.08165 0.08197 0.08424 0.08649 0.08663 0.08737 0.08975 0.09232 0.09849 0.12180 0.12513 0.12606 0.14409 0.14509 0.14901 0.16190 0.16207 0.16541 0.16573 0.16933 0.17084 0.17825 0.18653 0.18768 0.18896 0.19531 0.19592 0.20639 0.22086 0.22324 0.22508 0.25851 0.25948 0.25992 0.26455 0.26623 0.26870 0.27011 0.27239 0.28839 0.29399 0.29521 0.30196 0.30631 0.30877 0.31969 0.32451 0.32587 0.33071 0.33086 0.33392 0.33815 0.34107 0.34290 0.34506 0.34577 0.34946 0.35701 0.35770 0.37683 0.37935 0.41751 0.42421 0.45062 0.45086 0.46504 0.46555 0.75249 0.75279 Angle between quadratic step and forces= 74.82 degrees. 1 2 0.00059153 0.00000018 0.00000013 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.40878 3.40145 3.42100 3.40852 3.42062 3.40275 2.32546 2.32546 2.78424 2.78073 2.73644 2.77974 2.78279 2.73586 2.74554 2.55167 1.91243 2.74484 2.55178 1.91243 2.87470 2.05869 2.07795 2.08029 2.06247 2.87431 2.06250 2.08031 2.05827 2.07785 2.96347 2.05861 2.96366 2.05862 2.07594 2.07591 1.91799 1.95516 2.03425 1.91957 2.03628 1.95952 2.15371 2.08330 2.04385 2.15342 2.08463 2.04375 1.92567 1.92397 1.93753 1.89102 1.89844 1.88605 1.92780 1.93693 1.89956 1.91781 1.89127 1.88938 1.92631 1.90041 1.93757 1.89082 1.91843 1.88922 1.92605 1.92402 1.93769 1.89128 1.89717 1.88646 2.01413 1.95813 1.89194 1.92452 1.85265 1.80718 2.01540 1.95341 1.89444 1.92536 1.85167 1.80859 1.90470 1.89398 1.96357 1.88750 1.90814 1.90445 1.89566 1.90432 1.96144 1.88783 1.90620 1.90700 2.18709 2.13252 1.96357 2.18713 2.13273 1.96333 -1.01185 1.11962 -3.08613 2.98081 -1.17091 0.90653 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0.00010 0.00010 0.00011 0.00011 0.00009 0.00010 0.00011 0.00011 0.00008 0.00012 0.00002 -0.00001 0.00003 0.00003 0.00000 0.00005 -0.00001 -0.00004 -0.00004 -0.00000 -0.00003 -0.00003 -0.00005 -0.00007 -0.00008 3.40883 3.40141 3.42108 3.40853 3.42069 3.40273 2.32547 2.32545 2.78418 2.78073 2.73645 2.77976 2.78282 2.73590 2.74556 2.55167 1.91243 2.74481 2.55180 1.91243 2.87471 2.05868 2.07794 2.08030 2.06247 2.87432 2.06250 2.08031 2.05828 2.07784 2.96341 2.05861 2.96369 2.05862 2.07594 2.07591 1.91805 1.95526 2.03424 1.91956 2.03626 1.95945 2.15370 2.08331 2.04387 2.15346 2.08463 2.04372 1.92566 1.92397 1.93754 1.89103 1.89842 1.88606 1.92778 1.93696 1.89956 1.91781 1.89127 1.88937 1.92633 1.90039 1.93756 1.89082 1.91842 1.88922 1.92604 1.92401 1.93768 1.89129 1.89721 1.88643 2.01414 1.95806 1.89200 1.92446 1.85266 1.80724 2.01538 1.95341 1.89440 1.92538 1.85170 1.80859 1.90469 1.89401 1.96349 1.88751 1.90819 1.90444 1.89565 1.90434 1.96142 1.88782 1.90619 1.90702 2.18708 2.13253 1.96357 2.18712 2.13275 1.96332 -1.01185 1.11963 -3.08612 2.98067 -1.17103 0.90640 1.01241 3.10093 -1.09235 -3.02256 -0.93405 1.15586 1.73410 -2.32506 -0.34021 -0.49605 1.72797 -2.57037 -1.01151 -3.09943 1.09443 3.01435 0.92642 -1.16290 1.01351 3.08688 -1.11816 -2.97142 -0.89804 1.18010 0.47536 -1.74682 2.55100 -1.76279 2.29822 0.31285 -2.05225 1.99015 0.04372 1.01426 -1.22652 3.11023 -0.05228 3.09109 -3.12036 0.02300 2.06100 -1.98601 -0.03808 -1.02239 1.21378 -3.12148 0.04244 -3.10032 3.12710 -0.01566 1.01552 -1.12717 3.09483 3.12326 0.98056 -1.08062 -1.11367 3.02682 0.96564 -1.01815 -3.12634 1.11068 -3.09734 1.07766 -0.96852 1.12475 -0.98344 -3.02961 -1.12546 0.99362 3.05474 1.14559 -3.01852 -0.95740 3.12129 -1.04281 1.01831 1.11578 -3.06251 -1.00067 -1.15389 0.95101 3.01284 -3.12957 -1.02467 1.03716 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.002271 0.000592 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.442156e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2948.4910893739 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565761760 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.936319 0.000000 2.933481 2.923483 0.000000 8.703079 8.084037 9.481102 0.000000 9.505100 9.401224 11.032292 2.934973 0.000000 8.038882 8.453905 9.365167 2.936366 2.924228 0.000000 5.205258 5.061761 3.674038 7.634645 9.752796 7.622148 0.000000 7.717729 7.650257 9.792252 5.210411 3.680544 5.057094 9.814786 0.000000 3.243716 3.089688 4.077548 5.606924 6.955039 5.499741 3.922229 6.084098 0.000000 5.625906 5.516901 6.956100 3.229894 4.076426 3.087746 6.068367 3.924027 2.879053 0.000000 3.223174 4.056048 3.032851 7.247838 8.773662 6.672084 2.293143 8.288451 2.452068 4.863975 0.000000 7.322264 6.727510 8.805644 3.226685 3.031923 4.055669 8.264942 2.293215 4.878431 2.452483 7.154931 0.000000 5.496712 4.657191 6.337749 3.454645 4.982854 4.282280 5.519234 4.647217 2.459967 1.470974 4.662458 2.801724 0.000000 4.681340 3.852856 5.028616 4.477066 6.294237 5.008383 4.026088 5.993362 1.473357 2.456209 3.324575 4.305788 1.521227 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7.150393 1.230582 9.343486 3.505136 5.682112 1.350288 8.011014 5.395157 3.962975 5.365967 3.923772 2.468588 7.106014 3.505398 7.636654 0.000000 7.701941 7.206566 9.469958 4.461130 3.492824 4.975844 9.334254 1.230578 5.704477 3.508252 8.031051 1.350344 3.919021 5.368443 3.991542 5.422398 7.131547 2.468110 7.692573 3.504534 9.007043 0.000000 6.516393 5.430805 7.086402 2.733809 4.743500 4.292818 5.879625 5.008577 3.389561 2.111662 5.394147 2.850213 1.089413 2.131731 3.363646 3.830754 4.541462 2.714342 5.650894 3.239343 5.929564 4.108431 0.000000 5.350541 4.215103 6.340488 4.177567 5.353890 5.100527 6.115604 4.291065 2.726356 2.129050 5.133495 2.658209 1.099603 2.144736 2.697412 3.267539 4.006747 2.828367 4.704136 4.043765 5.999201 3.506201 1.771665 0.000000 5.016985 5.958750 7.032592 4.930109 4.805456 3.426006 6.634145 4.006577 3.388040 2.097657 4.851586 3.723279 3.354179 3.821420 1.091427 2.132887 4.600116 2.602961 5.391704 3.609355 5.879451 4.227171 4.186477 3.700714 0.000000 4.278844 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5.341540 5.294543 6.319457 4.171167 4.301152 6.135038 2.129585 2.721550 2.648806 5.136059 3.264465 2.695769 2.143574 1.099549 2.824120 3.999781 4.029325 4.672467 3.504152 6.015603 4.055679 3.952069 2.418742 3.058513 2.527463 3.699502 1.771702 0.000000 3.707681 2.836552 2.825570 6.778672 8.647715 7.044493 2.392530 8.029213 2.068688 4.672209 2.044022 6.589207 3.866289 2.401835 4.501168 3.330467 1.089371 6.081653 2.108586 6.923807 2.500907 7.507431 4.444334 4.140391 5.386171 4.786519 2.644231 2.166222 3.744331 3.557153 0.000000 6.801866 7.051466 8.653107 3.707104 2.832366 2.833925 8.023487 2.390432 4.673708 2.070235 6.586054 2.042974 3.327732 4.501186 2.403866 3.868888 6.082640 1.089377 6.931336 2.109786 7.497998 2.499121 3.741340 3.550505 2.172239 2.642872 4.789684 5.384596 4.447084 4.143194 6.629429 0.000000 3.011655 4.551767 3.522374 7.509605 8.739366 6.538507 3.161117 8.167111 2.806244 4.942816 1.012012 7.269934 5.022584 3.871634 4.152384 2.648344 2.139397 6.306686 2.877516 7.075045 2.023023 8.059631 5.841941 5.486708 4.499780 4.682192 3.766408 4.433588 2.415055 2.430055 2.964753 6.435205 0.000000 7.605093 6.627147 8.787783 3.010370 3.509410 4.550576 8.139793 3.161166 4.969403 2.811273 7.273449 1.012015 2.656560 4.160425 3.897928 5.044879 6.331845 2.139851 7.138088 2.873105 8.037094 2.023015 2.397514 2.463443 4.454098 3.812756 4.674289 4.509833 5.873924 5.491468 6.447975 2.964448 7.523923 0.000000 4.982069 5.939112 4.209302 8.127782 9.826798 7.345965 2.039910 9.907918 4.327666 6.266596 2.040977 8.674666 6.184285 4.837906 5.875587 4.436790 3.401126 7.643974 4.338510 8.068609 1.098540 9.663750 6.720316 6.854483 6.214402 6.581477 4.299582 5.194833 4.525412 3.836266 3.580301 7.944124 2.234860 8.779323 0.000000 8.257037 7.429340 9.896605 4.985496 4.200577 5.934540 9.899113 2.040010 6.299072 4.332703 8.704300 2.040848 4.434965 5.882130 4.873632 6.220413 7.681442 3.400711 8.146861 4.335402 9.668245 1.098525 4.499906 3.846972 5.231129 4.355695 6.577634 6.217502 6.772410 6.875917 7.960897 3.578621 8.814538 2.234513 10.399440 0.000000 C10H14Cl6N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3408261 0.0823107 0.0750520 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. One-electron integral symmetry used in STVInt NBasis= 616 RedAO= T EigKep= 1.71D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 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= 618 617 618 618 618 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.56357357579 -3520.56357358 1 3.510940959813e+03 -1.422888249577e+04 4.248932929835e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774042520 LenY= 3773634838 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. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 5.57D-14 1.00D-09 XBig12= 1.91D+02 2.64D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 5.57D-14 1.00D-09 XBig12= 3.28D+01 5.74D-01. 108 vectors produced by pass 2 Test12= 5.57D-14 1.00D-09 XBig12= 3.49D-01 5.43D-02. 108 vectors produced by pass 3 Test12= 5.57D-14 1.00D-09 XBig12= 1.50D-03 4.71D-03. 108 vectors produced by pass 4 Test12= 5.57D-14 1.00D-09 XBig12= 8.55D-06 2.19D-04. 108 vectors produced by pass 5 Test12= 5.57D-14 1.00D-09 XBig12= 2.43D-08 1.17D-05. 57 vectors produced by pass 6 Test12= 5.57D-14 1.00D-09 XBig12= 4.07D-11 3.75D-07. 3 vectors produced by pass 7 Test12= 5.57D-14 1.00D-09 XBig12= 6.10D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 708 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.021 26.180 328.319 7.155 7.853 320.170 321.139 32.611 342.150 8.121 13.887 359.850 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT93458.700S Sun Nov 14 11:13:28 2021 2.74162808e-02 -2.59367155e-02 -4.82527318e-03 3.16020565e+02 2.61798522e+01 3.28318788e+02 7.15546021e+00 7.85296042e+00 3.20170001e+02 -6.9668 0.0020 0.0027 0.0034 5.2788 12.7825 15.0705 29.0321 34.3756 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.1401 29.0168 34.1149 44.0306 49.4860 51.9122 59.9039 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0.2061061 0.1543097 0.049765 -0.0318549 0.0427761 -0.1526982 0.0523026 -0.0419954 0.0770551 0.0374563 0.1514913 0.0570123 -0.0332794 0.0498249 -0.1529271 0.0463405 -0.0441269 0.071383 0.0411913 312.438986|-0.7838902|316.5978083|25.3800145|6.4773594|335.4725601 -0.000001964 -0.000006234 0.000002084 0.000004149 -0.000002747 0.000009601 0.000008299 -0.000004988 0.000017884 0.000001471 0.000005253 -0.000003488 -0.000007971 0.000004395 -0.000018247 -0.000001553 -0.000002865 -0.000010733 -0.000010522 -0.000005222 0.000008967 0.000008234 0.000009598 -0.000004155 -0.000008509 0.000006776 0.000011506 0.000002837 0.000003524 0.000004033 0.000000425 -0.000009642 0.000003358 0.000011887 -0.000004576 0.000005725 -0.000002312 0.000006348 0.000000049 0.000004219 -0.000005427 -0.000006257 0.000002927 0.000001193 -0.000006562 -0.000000553 -0.000003379 -0.000001714 0.000004905 0.000005352 0.000002263 -0.000007061 0.000006619 -0.000014654 -0.000014161 0.000003008 0.000009253 0.000000431 -0.000002293 -0.000001260 0.000002846 -0.000010245 0.000003348 -0.000004413 0.000008493 -0.000011944 -0.000000631 -0.000000936 0.000000417 0.000002200 0.000000422 0.000005268 0.000000074 0.000003363 -0.000004770 0.000001731 0.000003337 -0.000001288 -0.000003941 -0.000003299 0.000003888 0.000000462 -0.000003812 0.000005032 0.000003247 -0.000001069 -0.000000821 -0.000000049 -0.000002635 -0.000003010 0.000000784 -0.000006076 0.000007032 0.000004066 0.000005642 -0.000005059 -0.000002450 -0.000004618 -0.000001344 0.000004873 0.000007052 -0.000004341 -0.000011590 -0.000010075 0.000002084 0.000007614 0.000009761 -0.000002147 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 14-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C10H14Cl6N4O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/water/CONF4/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triforine_RS CONF4 water 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 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 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 3 3 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2948.4910893739 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565761760 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.936319 0.000000 2.933481 2.923483 0.000000 8.703079 8.084037 9.481102 0.000000 9.505100 9.401224 11.032292 2.934973 0.000000 8.038882 8.453905 9.365167 2.936366 2.924228 0.000000 5.205258 5.061761 3.674038 7.634645 9.752796 7.622148 0.000000 7.717729 7.650257 9.792252 5.210411 3.680544 5.057094 9.814786 0.000000 3.243716 3.089688 4.077548 5.606924 6.955039 5.499741 3.922229 6.084098 0.000000 5.625906 5.516901 6.956100 3.229894 4.076426 3.087746 6.068367 3.924027 2.879053 0.000000 3.223174 4.056048 3.032851 7.247838 8.773662 6.672084 2.293143 8.288451 2.452068 4.863975 0.000000 7.322264 6.727510 8.805644 3.226685 3.031923 4.055669 8.264942 2.293215 4.878431 2.452483 7.154931 0.000000 5.496712 4.657191 6.337749 3.454645 4.982854 4.282280 5.519234 4.647217 2.459967 1.470974 4.662458 2.801724 0.000000 4.681340 3.852856 5.028616 4.477066 6.294237 5.008383 4.026088 5.993362 1.473357 2.456209 3.324575 4.305788 1.521227 0.000000 4.492198 5.005485 6.296968 4.661957 5.027685 3.822401 5.993756 4.049489 2.456790 1.472587 4.306101 3.343605 2.410976 2.849408 0.000000 3.449816 4.269887 4.979080 5.462287 6.329312 4.620448 4.655856 5.543579 1.471502 2.457895 2.804473 4.677079 2.851809 2.410706 1.521022 0.000000 2.806882 2.750942 2.756085 6.781998 8.330555 6.648073 2.869522 7.502753 1.448061 4.270945 1.452879 6.307012 3.755392 2.422324 3.793554 2.483409 0.000000 6.813151 6.674888 8.338045 2.804857 2.757694 2.750496 7.482432 2.868854 4.273623 1.447757 6.293193 1.452505 2.484255 3.793237 2.424984 3.754961 5.692854 0.000000 1.803850 1.799970 1.810317 8.065016 9.388627 7.920155 3.895293 7.986490 2.504325 5.327938 2.479628 7.086062 4.783218 3.662558 4.600598 3.423256 1.568202 6.656400 0.000000 8.069772 7.949056 9.377574 1.803712 1.810117 1.800655 7.945376 3.896308 5.320586 2.500186 7.043632 2.480132 3.430781 4.598240 3.650313 4.763814 6.641589 1.568301 7.805559 0.000000 4.456900 4.979537 3.494457 7.602796 9.420942 7.150393 1.230582 9.343486 3.505136 5.682112 1.350288 8.011014 5.395157 3.962975 5.365967 3.923772 2.468588 7.106014 3.505398 7.636654 0.000000 7.701941 7.206566 9.469958 4.461130 3.492824 4.975844 9.334254 1.230578 5.704477 3.508252 8.031051 1.350344 3.919021 5.368443 3.991542 5.422398 7.131547 2.468110 7.692573 3.504534 9.007043 0.000000 6.516393 5.430805 7.086402 2.733809 4.743500 4.292818 5.879625 5.008577 3.389561 2.111662 5.394147 2.850213 1.089413 2.131731 3.363646 3.830754 4.541462 2.714342 5.650894 3.239343 5.929564 4.108431 0.000000 5.350541 4.215103 6.340488 4.177567 5.353890 5.100527 6.115604 4.291065 2.726356 2.129050 5.133495 2.658209 1.099603 2.144736 2.697412 3.267539 4.006747 2.828367 4.704136 4.043765 5.999201 3.506201 1.771665 0.000000 5.016985 5.958750 7.032592 4.930109 4.805456 3.426006 6.634145 4.006577 3.388040 2.097657 4.851586 3.723279 3.354179 3.821420 1.091427 2.132887 4.600116 2.602961 5.391704 3.609355 5.879451 4.227171 4.186477 3.700714 0.000000 4.278844 4.636435 6.320798 5.258887 5.382651 4.694309 6.585677 3.584435 2.745943 2.131447 4.816896 3.238062 2.709540 3.283993 1.100854 2.160148 4.066864 2.764054 4.533082 4.230204 5.990712 3.576994 3.711801 2.529483 1.776343 0.000000 5.259540 4.719760 5.371879 4.243300 6.309621 4.641644 3.554610 6.584728 2.131657 2.746059 3.204404 4.808230 2.159871 1.100842 3.284798 2.709068 2.755800 4.063753 4.231432 4.523270 3.533263 5.986977 2.441399 3.058945 4.064935 3.984861 0.000000 4.958908 3.472808 4.811530 5.015302 7.034247 5.969640 3.975005 6.628380 2.097699 3.387632 3.705575 4.850798 2.133392 1.091413 3.820981 3.353826 2.601957 4.600932 3.630213 5.396238 4.196112 5.878310 2.451294 2.419377 4.844215 4.063342 1.776427 0.000000 2.718228 4.263235 4.740927 6.482572 7.079312 5.382798 5.028723 5.914978 2.111992 3.387764 2.868725 5.416822 3.831674 3.363604 2.131584 1.089190 2.715968 4.542728 3.225309 5.630020 4.130559 5.968938 4.857646 4.060708 2.449656 2.442971 3.710777 4.186517 0.000000 4.154535 5.090513 5.341540 5.294543 6.319457 4.171167 4.301152 6.135038 2.129585 2.721550 2.648806 5.136059 3.264465 2.695769 2.143574 1.099549 2.824120 3.999781 4.029325 4.672467 3.504152 6.015603 4.055679 3.952069 2.418742 3.058513 2.527463 3.699502 1.771702 0.000000 3.707681 2.836552 2.825570 6.778672 8.647715 7.044493 2.392530 8.029213 2.068688 4.672209 2.044022 6.589207 3.866289 2.401835 4.501168 3.330467 1.089371 6.081653 2.108586 6.923807 2.500907 7.507431 4.444334 4.140391 5.386171 4.786519 2.644231 2.166222 3.744331 3.557153 0.000000 6.801866 7.051466 8.653107 3.707104 2.832366 2.833925 8.023487 2.390432 4.673708 2.070235 6.586054 2.042974 3.327732 4.501186 2.403866 3.868888 6.082640 1.089377 6.931336 2.109786 7.497998 2.499121 3.741340 3.550505 2.172239 2.642872 4.789684 5.384596 4.447084 4.143194 6.629429 0.000000 3.011655 4.551767 3.522374 7.509605 8.739366 6.538507 3.161117 8.167111 2.806244 4.942816 1.012012 7.269934 5.022584 3.871634 4.152384 2.648344 2.139397 6.306686 2.877516 7.075045 2.023023 8.059631 5.841941 5.486708 4.499780 4.682192 3.766408 4.433588 2.415055 2.430055 2.964753 6.435205 0.000000 7.605093 6.627147 8.787783 3.010370 3.509410 4.550576 8.139793 3.161166 4.969403 2.811273 7.273449 1.012015 2.656560 4.160425 3.897928 5.044879 6.331845 2.139851 7.138088 2.873105 8.037094 2.023015 2.397514 2.463443 4.454098 3.812756 4.674289 4.509833 5.873924 5.491468 6.447975 2.964448 7.523923 0.000000 4.982069 5.939112 4.209302 8.127782 9.826798 7.345965 2.039910 9.907918 4.327666 6.266596 2.040977 8.674666 6.184285 4.837906 5.875587 4.436790 3.401126 7.643974 4.338510 8.068609 1.098540 9.663750 6.720316 6.854483 6.214402 6.581477 4.299582 5.194833 4.525412 3.836266 3.580301 7.944124 2.234860 8.779323 0.000000 8.257037 7.429340 9.896605 4.985496 4.200577 5.934540 9.899113 2.040010 6.299072 4.332703 8.704300 2.040848 4.434965 5.882130 4.873632 6.220413 7.681442 3.400711 8.146861 4.335402 9.668245 1.098525 4.499906 3.846972 5.231129 4.355695 6.577634 6.217502 6.772410 6.875917 7.960897 3.578621 8.814538 2.234513 10.399440 0.000000 C10H14Cl6N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3408261 0.0823107 0.0750520 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. One-electron integral symmetry used in STVInt NBasis= 616 RedAO= T EigKep= 1.71D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 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= 618 617 618 618 618 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.56357357583 -3520.56357357577 0.000000000064 -3520.56357358 2 3.510940960213e+03 -1.422888249612e+04 4.248932929787e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774042520 LenY= 3773634838 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. PT1318.400S Sun Nov 14 11:14:53 2021 GINC-BELVIS28 PAULAPLA 14-Nov-2021 0 Wavefunction triforine_RSCONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3520.5635736 RMSD=4.163e-09 Dipole=-0.0289185,-0.0044783,0.0243167 Quadrupole=-13.1196808,26.4096567,-13.2899759,-23.8082862,-10.6182436,-10.3911033 PG=C01 [X(C10H14Cl6N4O2)] 0 3.9914300046 -0.8377105379 -1.5644008273 0 3.525360333 2.0367315565 -1.1871327245 0 5.4610439123 0.6395251784 0.5003799299 0 -3.9549688645 0.7656289918 1.6022439439 0 -5.4496563768 -0.6699901353 -0.4759698731 0 -3.4732847339 -2.0941169003 1.1417213814 0 3.4120223621 0.1581402349 3.5117472399 0 -3.4415884337 -0.1075950111 -3.5087539555 0 1.4249296674 0.1931736909 0.1303104264 0 -1.4148894901 -0.1889528141 -0.1496083443 0 3.08773942 -0.944883374 1.527638947 0 -3.1072839692 0.9568096865 -1.5052275799 0 -0.8469196125 1.1365923378 0.1403995858 0 0.4613010389 0.995598591 0.9038193316 0 -0.4522180125 -0.9905374707 -0.9237122729 0 0.8547778395 -1.1322307182 -0.1587342728 0 2.7468923769 0.2143922757 0.7209421499 0 -2.7415325682 -0.2149388756 -0.728695571 0 3.8668336089 0.4839958743 -0.3431550135 0 -3.8429602223 -0.5224184845 0.3445615955 0 3.3630555318 -0.8768073033 2.847806758 0 -3.4027230932 0.9128705746 -2.8221235945 0 -1.5384153876 1.7177903858 0.7493840739 0 -0.6568414998 1.6956360558 -0.7872144497 0 -0.8680300434 -1.9873795753 -1.0806135507 0 -0.262922286 -0.5370998719 -1.9088215919 0 0.2727384126 0.542780952 1.8893416196 0 0.8776138085 1.9923910701 1.0596126644 0 1.5460261953 -1.7155595306 -0.765560194 0 0.6614586728 -1.6893618653 0.7692958473 0 2.8131219797 1.0755652932 1.3848131225 0 -2.8050309121 -1.0615006838 -1.4113686591 0 3.0611570661 -1.8658982344 1.1090778469 0 -3.0985097078 1.8679671306 -1.0648996032 0 3.5477024673 -1.8651735821 3.2903321592 0 -3.6138902412 1.907122103 -3.2388123422 Gaussian 16 14-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C10H14Cl6N4O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/water/CONF4/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triforine_RS CONF4 water 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 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 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 3 3 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2948.4910893739 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565761760 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.936319 0.000000 2.933481 2.923483 0.000000 8.703079 8.084037 9.481102 0.000000 9.505100 9.401224 11.032292 2.934973 0.000000 8.038882 8.453905 9.365167 2.936366 2.924228 0.000000 5.205258 5.061761 3.674038 7.634645 9.752796 7.622148 0.000000 7.717729 7.650257 9.792252 5.210411 3.680544 5.057094 9.814786 0.000000 3.243716 3.089688 4.077548 5.606924 6.955039 5.499741 3.922229 6.084098 0.000000 5.625906 5.516901 6.956100 3.229894 4.076426 3.087746 6.068367 3.924027 2.879053 0.000000 3.223174 4.056048 3.032851 7.247838 8.773662 6.672084 2.293143 8.288451 2.452068 4.863975 0.000000 7.322264 6.727510 8.805644 3.226685 3.031923 4.055669 8.264942 2.293215 4.878431 2.452483 7.154931 0.000000 5.496712 4.657191 6.337749 3.454645 4.982854 4.282280 5.519234 4.647217 2.459967 1.470974 4.662458 2.801724 0.000000 4.681340 3.852856 5.028616 4.477066 6.294237 5.008383 4.026088 5.993362 1.473357 2.456209 3.324575 4.305788 1.521227 0.000000 4.492198 5.005485 6.296968 4.661957 5.027685 3.822401 5.993756 4.049489 2.456790 1.472587 4.306101 3.343605 2.410976 2.849408 0.000000 3.449816 4.269887 4.979080 5.462287 6.329312 4.620448 4.655856 5.543579 1.471502 2.457895 2.804473 4.677079 2.851809 2.410706 1.521022 0.000000 2.806882 2.750942 2.756085 6.781998 8.330555 6.648073 2.869522 7.502753 1.448061 4.270945 1.452879 6.307012 3.755392 2.422324 3.793554 2.483409 0.000000 6.813151 6.674888 8.338045 2.804857 2.757694 2.750496 7.482432 2.868854 4.273623 1.447757 6.293193 1.452505 2.484255 3.793237 2.424984 3.754961 5.692854 0.000000 1.803850 1.799970 1.810317 8.065016 9.388627 7.920155 3.895293 7.986490 2.504325 5.327938 2.479628 7.086062 4.783218 3.662558 4.600598 3.423256 1.568202 6.656400 0.000000 8.069772 7.949056 9.377574 1.803712 1.810117 1.800655 7.945376 3.896308 5.320586 2.500186 7.043632 2.480132 3.430781 4.598240 3.650313 4.763814 6.641589 1.568301 7.805559 0.000000 4.456900 4.979537 3.494457 7.602796 9.420942 7.150393 1.230582 9.343486 3.505136 5.682112 1.350288 8.011014 5.395157 3.962975 5.365967 3.923772 2.468588 7.106014 3.505398 7.636654 0.000000 7.701941 7.206566 9.469958 4.461130 3.492824 4.975844 9.334254 1.230578 5.704477 3.508252 8.031051 1.350344 3.919021 5.368443 3.991542 5.422398 7.131547 2.468110 7.692573 3.504534 9.007043 0.000000 6.516393 5.430805 7.086402 2.733809 4.743500 4.292818 5.879625 5.008577 3.389561 2.111662 5.394147 2.850213 1.089413 2.131731 3.363646 3.830754 4.541462 2.714342 5.650894 3.239343 5.929564 4.108431 0.000000 5.350541 4.215103 6.340488 4.177567 5.353890 5.100527 6.115604 4.291065 2.726356 2.129050 5.133495 2.658209 1.099603 2.144736 2.697412 3.267539 4.006747 2.828367 4.704136 4.043765 5.999201 3.506201 1.771665 0.000000 5.016985 5.958750 7.032592 4.930109 4.805456 3.426006 6.634145 4.006577 3.388040 2.097657 4.851586 3.723279 3.354179 3.821420 1.091427 2.132887 4.600116 2.602961 5.391704 3.609355 5.879451 4.227171 4.186477 3.700714 0.000000 4.278844 4.636435 6.320798 5.258887 5.382651 4.694309 6.585677 3.584435 2.745943 2.131447 4.816896 3.238062 2.709540 3.283993 1.100854 2.160148 4.066864 2.764054 4.533082 4.230204 5.990712 3.576994 3.711801 2.529483 1.776343 0.000000 5.259540 4.719760 5.371879 4.243300 6.309621 4.641644 3.554610 6.584728 2.131657 2.746059 3.204404 4.808230 2.159871 1.100842 3.284798 2.709068 2.755800 4.063753 4.231432 4.523270 3.533263 5.986977 2.441399 3.058945 4.064935 3.984861 0.000000 4.958908 3.472808 4.811530 5.015302 7.034247 5.969640 3.975005 6.628380 2.097699 3.387632 3.705575 4.850798 2.133392 1.091413 3.820981 3.353826 2.601957 4.600932 3.630213 5.396238 4.196112 5.878310 2.451294 2.419377 4.844215 4.063342 1.776427 0.000000 2.718228 4.263235 4.740927 6.482572 7.079312 5.382798 5.028723 5.914978 2.111992 3.387764 2.868725 5.416822 3.831674 3.363604 2.131584 1.089190 2.715968 4.542728 3.225309 5.630020 4.130559 5.968938 4.857646 4.060708 2.449656 2.442971 3.710777 4.186517 0.000000 4.154535 5.090513 5.341540 5.294543 6.319457 4.171167 4.301152 6.135038 2.129585 2.721550 2.648806 5.136059 3.264465 2.695769 2.143574 1.099549 2.824120 3.999781 4.029325 4.672467 3.504152 6.015603 4.055679 3.952069 2.418742 3.058513 2.527463 3.699502 1.771702 0.000000 3.707681 2.836552 2.825570 6.778672 8.647715 7.044493 2.392530 8.029213 2.068688 4.672209 2.044022 6.589207 3.866289 2.401835 4.501168 3.330467 1.089371 6.081653 2.108586 6.923807 2.500907 7.507431 4.444334 4.140391 5.386171 4.786519 2.644231 2.166222 3.744331 3.557153 0.000000 6.801866 7.051466 8.653107 3.707104 2.832366 2.833925 8.023487 2.390432 4.673708 2.070235 6.586054 2.042974 3.327732 4.501186 2.403866 3.868888 6.082640 1.089377 6.931336 2.109786 7.497998 2.499121 3.741340 3.550505 2.172239 2.642872 4.789684 5.384596 4.447084 4.143194 6.629429 0.000000 3.011655 4.551767 3.522374 7.509605 8.739366 6.538507 3.161117 8.167111 2.806244 4.942816 1.012012 7.269934 5.022584 3.871634 4.152384 2.648344 2.139397 6.306686 2.877516 7.075045 2.023023 8.059631 5.841941 5.486708 4.499780 4.682192 3.766408 4.433588 2.415055 2.430055 2.964753 6.435205 0.000000 7.605093 6.627147 8.787783 3.010370 3.509410 4.550576 8.139793 3.161166 4.969403 2.811273 7.273449 1.012015 2.656560 4.160425 3.897928 5.044879 6.331845 2.139851 7.138088 2.873105 8.037094 2.023015 2.397514 2.463443 4.454098 3.812756 4.674289 4.509833 5.873924 5.491468 6.447975 2.964448 7.523923 0.000000 4.982069 5.939112 4.209302 8.127782 9.826798 7.345965 2.039910 9.907918 4.327666 6.266596 2.040977 8.674666 6.184285 4.837906 5.875587 4.436790 3.401126 7.643974 4.338510 8.068609 1.098540 9.663750 6.720316 6.854483 6.214402 6.581477 4.299582 5.194833 4.525412 3.836266 3.580301 7.944124 2.234860 8.779323 0.000000 8.257037 7.429340 9.896605 4.985496 4.200577 5.934540 9.899113 2.040010 6.299072 4.332703 8.704300 2.040848 4.434965 5.882130 4.873632 6.220413 7.681442 3.400711 8.146861 4.335402 9.668245 1.098525 4.499906 3.846972 5.231129 4.355695 6.577634 6.217502 6.772410 6.875917 7.960897 3.578621 8.814538 2.234513 10.399440 0.000000 C10H14Cl6N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3408261 0.0823107 0.0750520 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. One-electron integral symmetry used in STVInt NBasis= 616 RedAO= T EigKep= 1.71D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 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= 618 617 618 618 618 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.56357357583 -3520.56357357568 0.000000000156 -3520.56357358 2 3.510940960213e+03 -1.422888249612e+04 4.248932929788e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774042520 LenY= 3773634838 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-A 4.3299 286.34 0.0269 0.000 109 111 0.31751 109 112 -0.21391 110 111 -0.36455 110 112 0.46536 -3520.40445292 2 Singlet-A 4.3431 285.47 0.0143 0.000 109 111 0.27134 109 112 0.32923 110 111 0.45682 110 112 0.32458 3 Singlet-A 4.6637 265.85 0.0029 0.000 109 111 0.47358 109 112 0.29124 110 111 -0.23044 110 112 -0.36980 4 Singlet-A 4.6755 265.18 0.0011 0.000 109 111 -0.31419 109 112 0.50753 110 111 -0.32141 110 112 0.19800 5 Singlet-A 5.1540 240.56 0.0068 0.000 109 113 -0.26209 109 114 -0.28563 110 113 0.49253 110 114 0.31285 6 Singlet-A 5.1657 240.01 0.0107 0.000 109 113 -0.32883 109 114 0.29792 110 113 -0.29166 110 114 0.45663 7 Singlet-A 5.3210 233.01 0.0023 0.000 109 115 -0.13082 109 116 -0.35519 110 115 0.48824 110 116 0.31595 8 Singlet-A 5.3311 232.57 0.0081 0.000 109 115 -0.41786 109 116 0.15277 110 115 -0.29063 110 116 0.44434 9 Singlet-A 5.5378 223.89 0.0008 0.000 109 113 -0.35221 109 114 0.39467 110 113 0.27003 110 114 -0.35038 10 Singlet-A 5.5490 223.44 0.0008 0.000 109 113 0.41898 109 114 0.38272 110 113 0.30388 110 114 0.24135 PT39168.200S Sun Nov 14 11:55:48 2021 GINC-BELVIS28 PAULAPLA 14-Nov-2021 0 Electronic spectrum triforine_RS CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3520.5635736 RMSD=4.183e-09 PG=C01 [X(C10H14Cl6N4O2)] 0 3.9914300046 -0.8377105379 -1.5644008273 0 3.525360333 2.0367315565 -1.1871327245 0 5.4610439123 0.6395251784 0.5003799299 0 -3.9549688645 0.7656289918 1.6022439439 0 -5.4496563768 -0.6699901353 -0.4759698731 0 -3.4732847339 -2.0941169003 1.1417213814 0 3.4120223621 0.1581402349 3.5117472399 0 -3.4415884337 -0.1075950111 -3.5087539555 0 1.4249296674 0.1931736909 0.1303104264 0 -1.4148894901 -0.1889528141 -0.1496083443 0 3.08773942 -0.944883374 1.527638947 0 -3.1072839692 0.9568096865 -1.5052275799 0 -0.8469196125 1.1365923378 0.1403995858 0 0.4613010389 0.995598591 0.9038193316 0 -0.4522180125 -0.9905374707 -0.9237122729 0 0.8547778395 -1.1322307182 -0.1587342728 0 2.7468923769 0.2143922757 0.7209421499 0 -2.7415325682 -0.2149388756 -0.728695571 0 3.8668336089 0.4839958743 -0.3431550135 0 -3.8429602223 -0.5224184845 0.3445615955 0 3.3630555318 -0.8768073033 2.847806758 0 -3.4027230932 0.9128705746 -2.8221235945 0 -1.5384153876 1.7177903858 0.7493840739 0 -0.6568414998 1.6956360558 -0.7872144497 0 -0.8680300434 -1.9873795753 -1.0806135507 0 -0.262922286 -0.5370998719 -1.9088215919 0 0.2727384126 0.542780952 1.8893416196 0 0.8776138085 1.9923910701 1.0596126644 0 1.5460261953 -1.7155595306 -0.765560194 0 0.6614586728 -1.6893618653 0.7692958473 0 2.8131219797 1.0755652932 1.3848131225 0 -2.8050309121 -1.0615006838 -1.4113686591 0 3.0611570661 -1.8658982344 1.1090778469 0 -3.0985097078 1.8679671306 -1.0648996032 0 3.5477024673 -1.8651735821 3.2903321592 0 -3.6138902412 1.907122103 -3.2388123422 Gaussian 16 14-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C10H14Cl6N4O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/water/CONF4/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triforine_RS CONF4 water 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 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 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 3 3 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1164 A 1032 A 1032 1532 1164 110 110 2948.4910893739 36 36 36 1.00e+00 60 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 Grimme-D3 -0.0565761760 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.936319 0.000000 2.933481 2.923483 0.000000 8.703079 8.084037 9.481102 0.000000 9.505100 9.401224 11.032292 2.934973 0.000000 8.038882 8.453905 9.365167 2.936366 2.924228 0.000000 5.205258 5.061761 3.674038 7.634645 9.752796 7.622148 0.000000 7.717729 7.650257 9.792252 5.210411 3.680544 5.057094 9.814786 0.000000 3.243716 3.089688 4.077548 5.606924 6.955039 5.499741 3.922229 6.084098 0.000000 5.625906 5.516901 6.956100 3.229894 4.076426 3.087746 6.068367 3.924027 2.879053 0.000000 3.223174 4.056048 3.032851 7.247838 8.773662 6.672084 2.293143 8.288451 2.452068 4.863975 0.000000 7.322264 6.727510 8.805644 3.226685 3.031923 4.055669 8.264942 2.293215 4.878431 2.452483 7.154931 0.000000 5.496712 4.657191 6.337749 3.454645 4.982854 4.282280 5.519234 4.647217 2.459967 1.470974 4.662458 2.801724 0.000000 4.681340 3.852856 5.028616 4.477066 6.294237 5.008383 4.026088 5.993362 1.473357 2.456209 3.324575 4.305788 1.521227 0.000000 4.492198 5.005485 6.296968 4.661957 5.027685 3.822401 5.993756 4.049489 2.456790 1.472587 4.306101 3.343605 2.410976 2.849408 0.000000 3.449816 4.269887 4.979080 5.462287 6.329312 4.620448 4.655856 5.543579 1.471502 2.457895 2.804473 4.677079 2.851809 2.410706 1.521022 0.000000 2.806882 2.750942 2.756085 6.781998 8.330555 6.648073 2.869522 7.502753 1.448061 4.270945 1.452879 6.307012 3.755392 2.422324 3.793554 2.483409 0.000000 6.813151 6.674888 8.338045 2.804857 2.757694 2.750496 7.482432 2.868854 4.273623 1.447757 6.293193 1.452505 2.484255 3.793237 2.424984 3.754961 5.692854 0.000000 1.803850 1.799970 1.810317 8.065016 9.388627 7.920155 3.895293 7.986490 2.504325 5.327938 2.479628 7.086062 4.783218 3.662558 4.600598 3.423256 1.568202 6.656400 0.000000 8.069772 7.949056 9.377574 1.803712 1.810117 1.800655 7.945376 3.896308 5.320586 2.500186 7.043632 2.480132 3.430781 4.598240 3.650313 4.763814 6.641589 1.568301 7.805559 0.000000 4.456900 4.979537 3.494457 7.602796 9.420942 7.150393 1.230582 9.343486 3.505136 5.682112 1.350288 8.011014 5.395157 3.962975 5.365967 3.923772 2.468588 7.106014 3.505398 7.636654 0.000000 7.701941 7.206566 9.469958 4.461130 3.492824 4.975844 9.334254 1.230578 5.704477 3.508252 8.031051 1.350344 3.919021 5.368443 3.991542 5.422398 7.131547 2.468110 7.692573 3.504534 9.007043 0.000000 6.516393 5.430805 7.086402 2.733809 4.743500 4.292818 5.879625 5.008577 3.389561 2.111662 5.394147 2.850213 1.089413 2.131731 3.363646 3.830754 4.541462 2.714342 5.650894 3.239343 5.929564 4.108431 0.000000 5.350541 4.215103 6.340488 4.177567 5.353890 5.100527 6.115604 4.291065 2.726356 2.129050 5.133495 2.658209 1.099603 2.144736 2.697412 3.267539 4.006747 2.828367 4.704136 4.043765 5.999201 3.506201 1.771665 0.000000 5.016985 5.958750 7.032592 4.930109 4.805456 3.426006 6.634145 4.006577 3.388040 2.097657 4.851586 3.723279 3.354179 3.821420 1.091427 2.132887 4.600116 2.602961 5.391704 3.609355 5.879451 4.227171 4.186477 3.700714 0.000000 4.278844 4.636435 6.320798 5.258887 5.382651 4.694309 6.585677 3.584435 2.745943 2.131447 4.816896 3.238062 2.709540 3.283993 1.100854 2.160148 4.066864 2.764054 4.533082 4.230204 5.990712 3.576994 3.711801 2.529483 1.776343 0.000000 5.259540 4.719760 5.371879 4.243300 6.309621 4.641644 3.554610 6.584728 2.131657 2.746059 3.204404 4.808230 2.159871 1.100842 3.284798 2.709068 2.755800 4.063753 4.231432 4.523270 3.533263 5.986977 2.441399 3.058945 4.064935 3.984861 0.000000 4.958908 3.472808 4.811530 5.015302 7.034247 5.969640 3.975005 6.628380 2.097699 3.387632 3.705575 4.850798 2.133392 1.091413 3.820981 3.353826 2.601957 4.600932 3.630213 5.396238 4.196112 5.878310 2.451294 2.419377 4.844215 4.063342 1.776427 0.000000 2.718228 4.263235 4.740927 6.482572 7.079312 5.382798 5.028723 5.914978 2.111992 3.387764 2.868725 5.416822 3.831674 3.363604 2.131584 1.089190 2.715968 4.542728 3.225309 5.630020 4.130559 5.968938 4.857646 4.060708 2.449656 2.442971 3.710777 4.186517 0.000000 4.154535 5.090513 5.341540 5.294543 6.319457 4.171167 4.301152 6.135038 2.129585 2.721550 2.648806 5.136059 3.264465 2.695769 2.143574 1.099549 2.824120 3.999781 4.029325 4.672467 3.504152 6.015603 4.055679 3.952069 2.418742 3.058513 2.527463 3.699502 1.771702 0.000000 3.707681 2.836552 2.825570 6.778672 8.647715 7.044493 2.392530 8.029213 2.068688 4.672209 2.044022 6.589207 3.866289 2.401835 4.501168 3.330467 1.089371 6.081653 2.108586 6.923807 2.500907 7.507431 4.444334 4.140391 5.386171 4.786519 2.644231 2.166222 3.744331 3.557153 0.000000 6.801866 7.051466 8.653107 3.707104 2.832366 2.833925 8.023487 2.390432 4.673708 2.070235 6.586054 2.042974 3.327732 4.501186 2.403866 3.868888 6.082640 1.089377 6.931336 2.109786 7.497998 2.499121 3.741340 3.550505 2.172239 2.642872 4.789684 5.384596 4.447084 4.143194 6.629429 0.000000 3.011655 4.551767 3.522374 7.509605 8.739366 6.538507 3.161117 8.167111 2.806244 4.942816 1.012012 7.269934 5.022584 3.871634 4.152384 2.648344 2.139397 6.306686 2.877516 7.075045 2.023023 8.059631 5.841941 5.486708 4.499780 4.682192 3.766408 4.433588 2.415055 2.430055 2.964753 6.435205 0.000000 7.605093 6.627147 8.787783 3.010370 3.509410 4.550576 8.139793 3.161166 4.969403 2.811273 7.273449 1.012015 2.656560 4.160425 3.897928 5.044879 6.331845 2.139851 7.138088 2.873105 8.037094 2.023015 2.397514 2.463443 4.454098 3.812756 4.674289 4.509833 5.873924 5.491468 6.447975 2.964448 7.523923 0.000000 4.982069 5.939112 4.209302 8.127782 9.826798 7.345965 2.039910 9.907918 4.327666 6.266596 2.040977 8.674666 6.184285 4.837906 5.875587 4.436790 3.401126 7.643974 4.338510 8.068609 1.098540 9.663750 6.720316 6.854483 6.214402 6.581477 4.299582 5.194833 4.525412 3.836266 3.580301 7.944124 2.234860 8.779323 0.000000 8.257037 7.429340 9.896605 4.985496 4.200577 5.934540 9.899113 2.040010 6.299072 4.332703 8.704300 2.040848 4.434965 5.882130 4.873632 6.220413 7.681442 3.400711 8.146861 4.335402 9.668245 1.098525 4.499906 3.846972 5.231129 4.355695 6.577634 6.217502 6.772410 6.875917 7.960897 3.578621 8.814538 2.234513 10.399440 0.000000 C10H14Cl6N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3408261 0.0823107 0.0750520 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. One-electron integral symmetry used in STVInt NBasis= 1032 RedAO= T EigKep= 1.12D-06 NBF= 1032 NBsUse= 1032 1.00D-06 EigRej= -1.00D+00 NBFU= 1032 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= 1126 1125 1126 1126 1126 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.56728557013 -3520.63776575999 -0.070480189859 -3520.63559331356 0.002172446434 -3520.63886024978 -0.003266936228 -3520.63891315128 -0.000052901497 -3520.63891642573 -0.000003274452 -3520.63891778533 -0.000001359600 -3520.63891782368 -0.000000038342 -3520.63891782882 -0.000000005149 -3520.63891782929 -0.000000000464 -3520.63891782989 -0.000000000598 -3520.63891782965 0.000000000235 -3520.63891783 12 3.510666774640e+03 -1.422927626399e+04 4.249525538978e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772134748 LenY= 3770778688 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. PT35912.700S Sun Nov 14 12:33:16 2021 GINC-BELVIS28 PAULAPLA 14-Nov-2021 0 Single Point triforine_RS CONF4water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3520.6389178 RMSD=2.341e-09 Dipole=-0.027127,-0.0053164,0.024367 Quadrupole=-12.6189425,25.9311229,-13.3121803,-23.5043344,-11.0552965,-10.273275 PG=C01 [X(C10H14Cl6N4O2)] 0 3.9914300046 -0.8377105379 -1.5644008273 0 3.525360333 2.0367315565 -1.1871327245 0 5.4610439123 0.6395251784 0.5003799299 0 -3.9549688645 0.7656289918 1.6022439439 0 -5.4496563768 -0.6699901353 -0.4759698731 0 -3.4732847339 -2.0941169003 1.1417213814 0 3.4120223621 0.1581402349 3.5117472399 0 -3.4415884337 -0.1075950111 -3.5087539555 0 1.4249296674 0.1931736909 0.1303104264 0 -1.4148894901 -0.1889528141 -0.1496083443 0 3.08773942 -0.944883374 1.527638947 0 -3.1072839692 0.9568096865 -1.5052275799 0 -0.8469196125 1.1365923378 0.1403995858 0 0.4613010389 0.995598591 0.9038193316 0 -0.4522180125 -0.9905374707 -0.9237122729 0 0.8547778395 -1.1322307182 -0.1587342728 0 2.7468923769 0.2143922757 0.7209421499 0 -2.7415325682 -0.2149388756 -0.728695571 0 3.8668336089 0.4839958743 -0.3431550135 0 -3.8429602223 -0.5224184845 0.3445615955 0 3.3630555318 -0.8768073033 2.847806758 0 -3.4027230932 0.9128705746 -2.8221235945 0 -1.5384153876 1.7177903858 0.7493840739 0 -0.6568414998 1.6956360558 -0.7872144497 0 -0.8680300434 -1.9873795753 -1.0806135507 0 -0.262922286 -0.5370998719 -1.9088215919 0 0.2727384126 0.542780952 1.8893416196 0 0.8776138085 1.9923910701 1.0596126644 0 1.5460261953 -1.7155595306 -0.765560194 0 0.6614586728 -1.6893618653 0.7692958473 0 2.8131219797 1.0755652932 1.3848131225 0 -2.8050309121 -1.0615006838 -1.4113686591 0 3.0611570661 -1.8658982344 1.1090778469 0 -3.0985097078 1.8679671306 -1.0648996032 0 3.5477024673 -1.8651735821 3.2903321592 0 -3.6138902412 1.907122103 -3.2388123422